T02 >> 1463036181.70886803 Initialization (0.00001s) started
T02 >> 1463036183.80053592 Set symmetry (0.00000s) started
T02 << 1463036183.80610299 Set symmetry (0.00557s) stopped
T02 >> 1463036184.10190606 TCI: Evaluate splines (0.00000s) started
T02 << 1463036187.96742797 TCI: Evaluate splines (3.86552s) stopped
T02 >> 1463036187.99516296 initialize (0.00000s) started
T02 << 1463036188.27032208 initialize (0.27516s) stopped
T02 >> 1463036188.36476707 Basic WFS set positions (0.00000s) started
T02 << 1463036188.44166088 Basic WFS set positions (0.07690s) stopped
T02 >> 1463036188.44168901 Basis functions set positions (0.00000s) started
T02 << 1463036190.15377402 Basis functions set positions (1.71209s) stopped
T02 >> 1463036190.15501094 TCI: Calculate S, T, P (0.00000s) started
T02 << 1463036207.04328799 TCI: Calculate S, T, P (16.88828s) stopped
T02 >> 1463036207.04347801 blocked summation (0.00000s) started
T02 << 1463036221.49133301 blocked summation (14.44786s) stopped
T02 >> 1463036221.50163198 Scalapack redistribute (0.00000s) started
T02 << 1463036225.17641807 Scalapack redistribute (3.67479s) stopped
T02 >> 1463036225.17733598 blocked summation (14.44789s) started
T02 << 1463036226.09559011 blocked summation (15.36614s) stopped
T02 >> 1463036226.10502100 Scalapack redistribute (3.67485s) started
T02 << 1463036226.36681795 Scalapack redistribute (3.93664s) stopped
T02 >> 1463036228.00900006 LCAO WFS Initialize (0.00000s) started
T02 >> 1463036228.98433995 Hamiltonian (0.00000s) started
T02 >> 1463036228.98436904 Initialize Hamiltonian (0.00000s) started
T02 << 1463036229.00614595 Initialize Hamiltonian (0.02178s) stopped
T02 >> 1463036229.00618005 vbar (0.00000s) started
T02 << 1463036229.03210306 vbar (0.02592s) stopped
T02 >> 1463036229.03219509 XC 3D grid (0.00000s) started
T02 >> 1463036229.52443695 van der Waals (0.00001s) started
T02 >> 1463036229.62815690 semilocal (0.00001s) started
T02 << 1463036235.12987208 semilocal (5.50172s) stopped
T02 >> 1463036235.19788098 redistribute (0.00000s) started
T02 << 1463036236.08113289 redistribute (0.88326s) stopped
T02 >> 1463036236.08117700 libvdwxc nonlocal (0.00000s) started
T02 << 1463036254.11702490 libvdwxc nonlocal (18.03585s) stopped
T02 >> 1463036254.11708093 redistribute (0.88329s) started
T02 << 1463036255.80569410 redistribute (2.57190s) stopped
T02 << 1463036255.80688906 van der Waals (26.28246s) stopped
T02 << 1463036256.22870111 XC 3D grid (27.19651s) stopped
T02 >> 1463036256.22875595 Poisson (0.00000s) started
T02 << 1463036287.94730902 Poisson (31.71855s) stopped
T02 >> 1463036287.94737601 Hartree integrate/restrict (0.00000s) started
T02 << 1463036287.98697090 Hartree integrate/restrict (0.03960s) stopped
T02 >> 1463036287.98702788 Hartree integrate/restrict (0.03963s) started
T02 << 1463036288.33398509 Hartree integrate/restrict (0.38659s) stopped
T02 >> 1463036288.33408999 Atomic (0.00000s) started
T02 >> 1463036288.33602095 XC Correction (0.00000s) started
T02 << 1463036288.33604193 XC Correction (0.00002s) stopped
T02 << 1463036292.23023009 Atomic (3.89614s) stopped
T02 >> 1463036292.23030210 Communicate (0.00000s) started
T02 << 1463036298.73302293 Communicate (6.50272s) stopped
T02 << 1463036298.73305011 Hamiltonian (69.74871s) stopped
T02 << 1463036298.73306203 LCAO WFS Initialize (70.72407s) stopped
T02 << 1463036298.74442792 Initialization (117.03557s) stopped
T02 >> 1463036298.76884294 SCF-cycle (0.00000s) started
T02 >> 1463036298.76886892 LCAO eigensolver (0.00000s) started
T02 >> 1463036298.76888108 Potential matrix (0.00000s) started
T02 << 1463036300.20991492 Potential matrix (1.44104s) stopped
T02 >> 1463036300.20999002 DistributedAtomicCorrection (0.00000s) started
T02 << 1463036300.89233494 DistributedAtomicCorrection (0.68235s) stopped
T02 >> 1463036300.89238095 Distribute overlap matrix (0.00000s) started
T02 >> 1463036300.89240193 blocked summation (0.00000s) started
T02 << 1463036305.06198001 blocked summation (4.16958s) stopped
T02 >> 1463036305.07103300 Scalapack redistribute (0.00000s) started
T02 << 1463036307.41598392 Scalapack redistribute (2.34495s) stopped
T02 << 1463036307.41603899 Distribute overlap matrix (6.52366s) stopped
T02 >> 1463036307.42033100 Blacs Orbital Layouts (0.00000s) started
T02 >> 1463036307.42852902 General diagonalize (0.00000s) started
T02 << 1463036363.27145290 General diagonalize (55.84293s) stopped
T02 >> 1463036363.27150607 Redistribute coefs (0.00000s) started
T02 << 1463036363.27581596 Redistribute coefs (0.00431s) stopped
T02 >> 1463036363.27586389 Send coefs to domains (0.00000s) started
T02 << 1463036363.43437600 Send coefs to domains (0.15851s) stopped
T02 << 1463036363.43466210 Blacs Orbital Layouts (56.01433s) stopped
T02 >> 1463036363.43469310 Calculate projections (0.00000s) started
T02 << 1463036366.19415498 Calculate projections (2.75946s) stopped
T02 << 1463036366.19454288 LCAO eigensolver (67.42567s) stopped
T02 >> 1463036367.56640291 Density (0.00000s) started
T02 >> 1463036367.56641793 Pseudo density (0.00000s) started
T02 >> 1463036367.56909490 Calculate density matrix (0.00000s) started
T02 << 1463036382.01490998 Calculate density matrix (14.44582s) stopped
T02 >> 1463036382.01498103 Construct density (0.00000s) started
T02 << 1463036383.35225105 Construct density (1.33727s) stopped
T02 >> 1463036383.36958909 Symmetrize density (0.00001s) started
T02 << 1463036383.36966991 Symmetrize density (0.00009s) stopped
T02 << 1463036383.37190890 Pseudo density (15.80549s) stopped
T02 >> 1463036383.37197495 Atomic density matrices (0.00000s) started
T02 << 1463036386.22878790 Atomic density matrices (2.85681s) stopped
T02 >> 1463036386.22882605 Multipole moments (0.00000s) started
T02 << 1463036386.23626804 Multipole moments (0.00744s) stopped
T02 >> 1463036386.23629308 Normalize (0.00000s) started
T02 << 1463036386.24271894 Normalize (0.00643s) stopped
T02 >> 1463036386.24276900 Mix (0.00000s) started
T02 << 1463036386.59224105 Mix (0.34947s) stopped
T02 << 1463036386.59229994 Density (19.02590s) stopped
T02 >> 1463036386.59232807 Hamiltonian (0.00000s) started
T02 >> 1463036386.59234309 vbar (0.00000s) started
T02 << 1463036386.61660409 vbar (0.02426s) stopped
T02 >> 1463036386.61678696 XC 3D grid (0.00000s) started
T02 >> 1463036387.11182189 van der Waals (0.00001s) started
T02 >> 1463036387.22045708 semilocal (0.00002s) started
T02 << 1463036392.68613291 semilocal (5.46570s) stopped
T02 >> 1463036392.75655699 redistribute (0.00000s) started
T02 << 1463036393.66963291 redistribute (0.91308s) stopped
T02 >> 1463036393.66968799 libvdwxc nonlocal (0.00000s) started
T02 << 1463036412.83032703 libvdwxc nonlocal (19.16064s) stopped
T02 >> 1463036412.83039308 redistribute (0.91312s) started
T02 << 1463036414.44654989 redistribute (2.52928s) stopped
T02 << 1463036414.44805193 van der Waals (27.33624s) stopped
T02 << 1463036414.87244701 XC 3D grid (28.25566s) stopped
T02 >> 1463036414.87251306 Poisson (0.00000s) started
T02 << 1463036437.13906288 Poisson (22.26655s) stopped
T02 >> 1463036437.13922501 Hartree integrate/restrict (0.00000s) started
T02 << 1463036437.18367791 Hartree integrate/restrict (0.04446s) stopped
T02 >> 1463036437.18379498 Hartree integrate/restrict (0.04454s) started
T02 << 1463036437.51513004 Hartree integrate/restrict (0.37587s) stopped
T02 >> 1463036437.51521802 Atomic (0.00000s) started
T02 >> 1463036437.51737094 XC Correction (0.00000s) started
T02 << 1463036437.51739812 XC Correction (0.00003s) stopped
T02 << 1463036441.40852189 Atomic (3.89331s) stopped
T02 >> 1463036441.40862703 Communicate (0.00000s) started
T02 << 1463036447.89021802 Communicate (6.48159s) stopped
T02 << 1463036447.89024401 Hamiltonian (61.29792s) stopped
T02 >> 1463036447.89026499 LCAO eigensolver (67.42569s) started
T02 >> 1463036447.89027691 Potential matrix (1.44108s) started
T02 << 1463036449.32564592 Potential matrix (2.87645s) stopped
T02 >> 1463036449.32573390 DistributedAtomicCorrection (0.68238s) started
T02 << 1463036450.01139998 DistributedAtomicCorrection (1.36805s) stopped
T02 >> 1463036450.01145196 Distribute overlap matrix (6.52367s) started
T02 >> 1463036450.01147509 blocked summation (4.16961s) started
T02 << 1463036454.23323607 blocked summation (8.39137s) stopped
T02 >> 1463036454.24338293 Scalapack redistribute (2.34499s) started
T02 << 1463036456.53627992 Scalapack redistribute (4.63789s) stopped
T02 << 1463036456.53634310 Distribute overlap matrix (13.04856s) stopped
T02 >> 1463036456.54088306 Blacs Orbital Layouts (56.01435s) started
T02 >> 1463036456.54914594 General diagonalize (55.84297s) started
T02 << 1463036511.46742511 General diagonalize (110.76125s) stopped
T02 >> 1463036511.46747708 Redistribute coefs (0.00435s) started
T02 << 1463036511.47140503 Redistribute coefs (0.00828s) stopped
T02 >> 1463036511.47145295 Send coefs to domains (0.15855s) started
T02 << 1463036511.57817602 Send coefs to domains (0.26527s) stopped
T02 << 1463036511.57858396 Blacs Orbital Layouts (111.05205s) stopped
T02 >> 1463036511.57862210 Calculate projections (2.75953s) started
T02 << 1463036514.33806801 Calculate projections (5.51897s) stopped
T02 << 1463036514.33826590 LCAO eigensolver (133.87369s) stopped
T02 >> 1463036515.71080399 Density (19.02591s) started
T02 >> 1463036515.71081996 Pseudo density (15.80554s) started
T02 >> 1463036515.71396089 Calculate density matrix (14.44587s) started
T02 << 1463036529.77727604 Calculate density matrix (28.50918s) stopped
T02 >> 1463036529.77737904 Construct density (1.33733s) started
T02 << 1463036531.10890198 Construct density (2.66885s) stopped
T02 >> 1463036531.12464595 Symmetrize density (0.00011s) started
T02 << 1463036531.12472200 Symmetrize density (0.00018s) stopped
T02 << 1463036531.12693000 Pseudo density (31.22165s) stopped
T02 >> 1463036531.12699509 Atomic density matrices (2.85684s) started
T02 << 1463036533.96799493 Atomic density matrices (5.69784s) stopped
T02 >> 1463036533.96803308 Multipole moments (0.00746s) started
T02 << 1463036533.97531199 Multipole moments (0.01474s) stopped
T02 >> 1463036533.97533703 Normalize (0.00646s) started
T02 << 1463036533.98166108 Normalize (0.01279s) stopped
T02 >> 1463036533.98170996 Mix (0.34953s) started
T02 << 1463036534.40742707 Mix (0.77525s) stopped
T02 << 1463036534.40749192 Density (37.72260s) stopped
T02 >> 1463036534.40752101 Hamiltonian (61.29793s) started
T02 >> 1463036534.40753698 vbar (0.02436s) started
T02 << 1463036534.43953896 vbar (0.05636s) stopped
T02 >> 1463036534.43963003 XC 3D grid (28.25572s) started
T02 >> 1463036534.85817695 van der Waals (27.33631s) started
T02 >> 1463036534.95985389 semilocal (5.46579s) started
T02 << 1463036540.33367896 semilocal (10.83961s) stopped
T02 >> 1463036540.40630293 redistribute (2.52932s) started
T02 << 1463036541.41092896 redistribute (3.53395s) stopped
T02 >> 1463036541.41125298 libvdwxc nonlocal (19.16069s) started
T02 << 1463036559.71902299 libvdwxc nonlocal (37.46846s) stopped
T02 >> 1463036559.71909404 redistribute (3.53426s) started
T02 << 1463036561.53217602 redistribute (5.34734s) stopped
T02 << 1463036561.53350306 van der Waals (54.01163s) stopped
T02 << 1463036561.95793796 XC 3D grid (55.77402s) stopped
T02 >> 1463036561.95797896 Poisson (22.26668s) started
T02 << 1463036583.46579599 Poisson (43.77450s) stopped
T02 >> 1463036583.46585107 Hartree integrate/restrict (0.37591s) started
T02 << 1463036583.50144291 Hartree integrate/restrict (0.41150s) stopped
T02 >> 1463036583.50149298 Hartree integrate/restrict (0.41154s) started
T02 << 1463036583.83102202 Hartree integrate/restrict (0.74107s) stopped
T02 >> 1463036583.83109808 Atomic (3.89333s) started
T02 >> 1463036583.83304691 XC Correction (0.00004s) started
T02 << 1463036583.83306694 XC Correction (0.00006s) stopped
T02 << 1463036587.71851110 Atomic (7.78074s) stopped
T02 >> 1463036587.71858501 Communicate (6.48161s) started
T02 << 1463036594.21703100 Communicate (12.98006s) stopped
T02 << 1463036594.21705604 Hamiltonian (121.10746s) stopped
T02 >> 1463036594.21707892 LCAO eigensolver (133.87371s) started
T02 >> 1463036594.21709108 Potential matrix (2.87650s) started
T02 << 1463036595.63975191 Potential matrix (4.29916s) stopped
T02 >> 1463036595.63982105 DistributedAtomicCorrection (1.36809s) started
T02 << 1463036596.33430910 DistributedAtomicCorrection (2.06258s) stopped
T02 >> 1463036596.33435512 Distribute overlap matrix (13.04857s) started
T02 >> 1463036596.33437705 blocked summation (8.39141s) started
T02 << 1463036600.57803106 blocked summation (12.63506s) stopped
T02 >> 1463036600.58752608 Scalapack redistribute (4.63793s) started
T02 << 1463036602.82318497 Scalapack redistribute (6.87359s) stopped
T02 << 1463036602.82326293 Distribute overlap matrix (19.53748s) stopped
T02 >> 1463036602.82755995 Blacs Orbital Layouts (111.05207s) started
T02 >> 1463036602.83594608 General diagonalize (110.76129s) started
T02 << 1463036655.86847210 General diagonalize (163.79382s) stopped
T02 >> 1463036655.86852288 Redistribute coefs (0.00831s) started
T02 << 1463036655.87213898 Redistribute coefs (0.01193s) stopped
T02 >> 1463036655.87218595 Send coefs to domains (0.26536s) started
T02 << 1463036656.23648405 Send coefs to domains (0.62966s) stopped
T02 << 1463036656.23697996 Blacs Orbital Layouts (164.46149s) stopped
T02 >> 1463036656.23701310 Calculate projections (5.51903s) started
T02 << 1463036658.99688196 Calculate projections (8.27890s) stopped
T02 << 1463036658.99724793 LCAO eigensolver (198.65388s) stopped
T02 >> 1463036660.36633492 Density (37.72261s) started
T02 >> 1463036660.36635089 Pseudo density (31.22171s) started
T02 >> 1463036660.36908197 Calculate density matrix (28.50925s) started
T02 << 1463036674.42117000 Calculate density matrix (42.56134s) stopped
T02 >> 1463036674.42127490 Construct density (2.66892s) started
T02 << 1463036675.75980210 Construct density (4.00744s) stopped
T02 >> 1463036675.77574992 Symmetrize density (0.00020s) started
T02 << 1463036675.77582407 Symmetrize density (0.00028s) stopped
T02 << 1463036675.77803302 Pseudo density (46.63339s) stopped
T02 >> 1463036675.77809811 Atomic density matrices (5.69787s) started
T02 << 1463036678.61904502 Atomic density matrices (8.53882s) stopped
T02 >> 1463036678.61908293 Multipole moments (0.01476s) started
T02 << 1463036678.62637091 Multipole moments (0.02204s) stopped
T02 >> 1463036678.62639499 Normalize (0.01282s) started
T02 << 1463036678.63272500 Normalize (0.01915s) stopped
T02 >> 1463036678.63277793 Mix (0.77531s) started
T02 << 1463036678.97197390 Mix (1.11450s) stopped
T02 << 1463036678.97206211 Density (56.32834s) stopped
T02 >> 1463036678.97209406 Hamiltonian (121.10748s) started
T02 >> 1463036678.97211194 vbar (0.05641s) started
T02 << 1463036678.99901509 vbar (0.08332s) stopped
T02 >> 1463036678.99910903 XC 3D grid (55.77406s) started
T02 >> 1463036679.48672700 van der Waals (54.01168s) started
T02 >> 1463036679.58996010 semilocal (10.83973s) started
T02 << 1463036684.95791888 semilocal (16.20768s) stopped
T02 >> 1463036685.03408289 redistribute (5.34739s) started
T02 << 1463036686.03739500 redistribute (6.35070s) stopped
T02 >> 1463036686.03743696 libvdwxc nonlocal (37.46852s) started
T02 << 1463036704.39693999 libvdwxc nonlocal (55.82802s) stopped
T02 >> 1463036704.39700794 redistribute (6.35073s) started
T02 << 1463036706.32598090 redistribute (8.27971s) stopped
T02 << 1463036706.32770896 van der Waals (80.85266s) stopped
T02 << 1463036706.75453901 XC 3D grid (83.52949s) stopped
T02 >> 1463036706.75458097 Poisson (43.77453s) started
T02 << 1463036728.99286294 Poisson (66.01282s) stopped
T02 >> 1463036728.99298096 Hartree integrate/restrict (0.74110s) started
T02 << 1463036729.02934790 Hartree integrate/restrict (0.77747s) stopped
T02 >> 1463036729.02947402 Hartree integrate/restrict (0.77755s) started
T02 << 1463036729.36672401 Hartree integrate/restrict (1.11480s) stopped
T02 >> 1463036729.36681604 Atomic (7.78076s) started
T02 >> 1463036729.36893702 XC Correction (0.00007s) started
T02 << 1463036729.36895609 XC Correction (0.00009s) stopped
T02 << 1463036733.26119304 Atomic (11.67514s) stopped
T02 >> 1463036733.26125908 Communicate (12.98007s) started
T02 << 1463036739.74255490 Communicate (19.46137s) stopped
T02 << 1463036739.74258304 Hamiltonian (181.87797s) stopped
T02 >> 1463036739.74260402 LCAO eigensolver (198.65390s) started
T02 >> 1463036739.74261594 Potential matrix (4.29920s) started
T02 << 1463036741.17499709 Potential matrix (5.73158s) stopped
T02 >> 1463036741.17506909 DistributedAtomicCorrection (2.06262s) started
T02 << 1463036741.86835408 DistributedAtomicCorrection (2.75590s) stopped
T02 >> 1463036741.86840010 Distribute overlap matrix (19.53750s) started
T02 >> 1463036741.86842108 blocked summation (12.63509s) started
T02 << 1463036746.05488896 blocked summation (16.82156s) stopped
T02 >> 1463036746.06525803 Scalapack redistribute (6.87364s) started
T02 << 1463036748.40504003 Scalapack redistribute (9.21342s) stopped
T02 << 1463036748.40511894 Distribute overlap matrix (26.07421s) stopped
T02 >> 1463036748.40983009 Blacs Orbital Layouts (164.46151s) started
T02 >> 1463036748.41836691 General diagonalize (163.79386s) started
T02 << 1463036804.93051410 General diagonalize (220.30601s) stopped
T02 >> 1463036804.93055797 Redistribute coefs (0.01197s) started
T02 << 1463036804.93420792 Redistribute coefs (0.01562s) stopped
T02 >> 1463036804.93424606 Send coefs to domains (0.62976s) started
T02 << 1463036805.04015207 Send coefs to domains (0.73566s) stopped
T02 << 1463036805.04041505 Blacs Orbital Layouts (221.09210s) stopped
T02 >> 1463036805.04044390 Calculate projections (8.27896s) started
T02 << 1463036807.79906797 Calculate projections (11.03759s) stopped
T02 << 1463036807.79936790 LCAO eigensolver (266.71067s) stopped
T02 >> 1463036809.17732406 Density (56.32836s) started
T02 >> 1463036809.17733788 Pseudo density (46.63344s) started
T02 >> 1463036809.18012190 Calculate density matrix (42.56141s) started
T02 << 1463036823.31996298 Calculate density matrix (56.70125s) stopped
T02 >> 1463036823.32001400 Construct density (4.00750s) started
T02 << 1463036824.65380311 Construct density (5.34129s) stopped
T02 >> 1463036824.66807508 Symmetrize density (0.00029s) started
T02 << 1463036824.66813493 Symmetrize density (0.00035s) stopped
T02 << 1463036824.67004395 Pseudo density (62.12615s) stopped
T02 >> 1463036824.67009807 Atomic density matrices (8.53885s) started
T02 << 1463036827.54744792 Atomic density matrices (11.41620s) stopped
T02 >> 1463036827.54748011 Multipole moments (0.02206s) started
T02 << 1463036827.55580306 Multipole moments (0.03038s) stopped
T02 >> 1463036827.55582690 Normalize (0.01919s) started
T02 << 1463036827.56155801 Normalize (0.02492s) stopped
T02 >> 1463036827.56160498 Mix (1.11459s) started
T02 << 1463036827.96231508 Mix (1.51530s) stopped
T02 << 1463036827.96237803 Density (75.11341s) stopped
T02 >> 1463036827.96240592 Hamiltonian (181.87798s) started
T02 >> 1463036827.96242094 vbar (0.08337s) started
T02 << 1463036827.98307800 vbar (0.10403s) stopped
T02 >> 1463036827.98317504 XC 3D grid (83.52952s) started
T02 >> 1463036828.57097006 van der Waals (80.85273s) started
T02 >> 1463036828.67207408 semilocal (16.20780s) started
T02 << 1463036833.98447204 semilocal (21.52020s) stopped
T02 >> 1463036834.06984901 redistribute (8.27976s) started
T02 << 1463036835.13468099 redistribute (9.34459s) stopped
T02 >> 1463036835.13472509 libvdwxc nonlocal (55.82807s) started
T02 << 1463036853.22409296 libvdwxc nonlocal (73.91744s) stopped
T02 >> 1463036853.22416496 redistribute (9.34462s) started
T02 << 1463036855.20874000 redistribute (11.32920s) stopped
T02 << 1463036855.20987797 van der Waals (107.49163s) stopped
T02 << 1463036855.63864708 XC 3D grid (111.18499s) stopped
T02 >> 1463036855.63869095 Poisson (66.01291s) started
T02 << 1463036867.04495001 Poisson (77.41917s) stopped
T02 >> 1463036867.04502702 Hartree integrate/restrict (1.11484s) started
T02 << 1463036867.07924700 Hartree integrate/restrict (1.14906s) stopped
T02 >> 1463036867.07938600 Hartree integrate/restrict (1.14916s) started
T02 << 1463036867.41207290 Hartree integrate/restrict (1.48185s) stopped
T02 >> 1463036867.41214705 Atomic (11.67516s) started
T02 >> 1463036867.41406703 XC Correction (0.00010s) started
T02 << 1463036867.41408491 XC Correction (0.00012s) stopped
T02 << 1463036871.30002308 Atomic (15.56304s) stopped
T02 >> 1463036871.30009389 Communicate (19.46139s) started
T02 << 1463036877.79154706 Communicate (25.95284s) stopped
T02 << 1463036877.79157400 Hamiltonian (231.70715s) stopped
T02 >> 1463036877.79159403 LCAO eigensolver (266.71068s) started
T02 >> 1463036877.79160595 Potential matrix (5.73162s) started
T02 << 1463036879.22205806 Potential matrix (7.16207s) stopped
T02 >> 1463036879.22213006 DistributedAtomicCorrection (2.75594s) started
T02 << 1463036879.91663194 DistributedAtomicCorrection (3.45044s) stopped
T02 >> 1463036879.91667795 Distribute overlap matrix (26.07423s) started
T02 >> 1463036879.91669798 blocked summation (16.82159s) started
T02 << 1463036884.11925602 blocked summation (21.02415s) stopped
T02 >> 1463036884.12909293 Scalapack redistribute (9.21348s) started
T02 << 1463036886.45198202 Scalapack redistribute (11.53637s) stopped
T02 << 1463036886.45205402 Distribute overlap matrix (32.60960s) stopped
T02 >> 1463036886.45656300 Blacs Orbital Layouts (221.09211s) started
T02 >> 1463036886.46527100 General diagonalize (220.30604s) started
T02 << 1463036944.20000196 General diagonalize (278.04077s) stopped
T02 >> 1463036944.20004392 Redistribute coefs (0.01565s) started
T02 << 1463036944.20344210 Redistribute coefs (0.01904s) stopped
T02 >> 1463036944.20348001 Send coefs to domains (0.73570s) started
T02 << 1463036946.16445899 Send coefs to domains (2.69667s) stopped
T02 << 1463036946.16478610 Blacs Orbital Layouts (280.80034s) stopped
T02 >> 1463036946.16481495 Calculate projections (11.03763s) started
T02 << 1463036948.92562795 Calculate projections (13.79845s) stopped
T02 << 1463036948.92593408 LCAO eigensolver (337.84502s) stopped
T02 >> 1463036950.30932498 Density (75.11342s) started
T02 >> 1463036950.30933905 Pseudo density (62.12619s) started
T02 >> 1463036950.31169701 Calculate density matrix (56.70128s) started
T02 << 1463036964.35879111 Calculate density matrix (70.74838s) stopped
T02 >> 1463036964.35884500 Construct density (5.34134s) started
T02 << 1463036965.69371200 Construct density (6.67621s) stopped
T02 >> 1463036965.70803905 Symmetrize density (0.00037s) started
T02 << 1463036965.70809793 Symmetrize density (0.00043s) stopped
T02 << 1463036965.71000695 Pseudo density (77.52686s) stopped
T02 >> 1463036965.71005988 Atomic density matrices (11.41622s) started
T02 << 1463036968.58927393 Atomic density matrices (14.29544s) stopped
T02 >> 1463036968.58930612 Multipole moments (0.03040s) started
T02 << 1463036968.59680200 Multipole moments (0.03790s) stopped
T02 >> 1463036968.59682703 Normalize (0.02496s) started
T02 << 1463036968.60260701 Normalize (0.03074s) stopped
T02 >> 1463036968.60266900 Mix (1.51536s) started
T02 << 1463036969.00477600 Mix (1.91747s) stopped
T02 << 1463036969.00483799 Density (93.80894s) stopped
T02 >> 1463036969.00486493 Hamiltonian (231.70716s) started
T02 >> 1463036969.00488091 vbar (0.10408s) started
T02 << 1463036969.03051090 vbar (0.12971s) stopped
T02 >> 1463036969.03062105 XC 3D grid (111.18502s) started
T02 >> 1463036969.58318591 van der Waals (107.49166s) started
T02 >> 1463036969.68543792 semilocal (21.52031s) started
T02 << 1463036975.01723695 semilocal (26.85211s) stopped
T02 >> 1463036975.09165812 redistribute (11.32925s) started
T02 << 1463036976.10070896 redistribute (12.33830s) stopped
T02 >> 1463036976.10075402 libvdwxc nonlocal (73.91749s) started
T02 << 1463036994.47712994 libvdwxc nonlocal (92.29387s) stopped
T02 >> 1463036994.47719693 redistribute (12.33834s) started
T02 << 1463036996.38555193 redistribute (14.24669s) stopped
T02 << 1463036996.38657498 van der Waals (134.29505s) stopped
T02 << 1463036996.81280208 XC 3D grid (138.96720s) stopped
T02 >> 1463036996.81284308 Poisson (77.41923s) started
T02 << 1463037004.08187604 Poisson (84.68826s) stopped
T02 >> 1463037004.08198905 Hartree integrate/restrict (1.48188s) started
T02 << 1463037004.11730289 Hartree integrate/restrict (1.51719s) stopped
T02 >> 1463037004.11741304 Hartree integrate/restrict (1.51727s) started
T02 << 1463037004.45015502 Hartree integrate/restrict (1.85001s) stopped
T02 >> 1463037004.45023608 Atomic (15.56306s) started
T02 >> 1463037004.45222592 XC Correction (0.00013s) started
T02 << 1463037004.45224595 XC Correction (0.00015s) stopped
T02 << 1463037008.34813595 Atomic (19.46096s) stopped
T02 >> 1463037008.34820700 Communicate (25.95286s) started
T02 << 1463037014.80856991 Communicate (32.41322s) stopped
T02 << 1463037014.80859900 Hamiltonian (277.51089s) stopped
T02 >> 1463037014.80861998 LCAO eigensolver (337.84504s) started
T02 >> 1463037014.80863500 Potential matrix (7.16211s) started
T02 << 1463037016.24400210 Potential matrix (8.59748s) stopped
T02 >> 1463037016.24407411 DistributedAtomicCorrection (3.45047s) started
T02 << 1463037016.94006705 DistributedAtomicCorrection (4.14647s) stopped
T02 >> 1463037016.94011402 Distribute overlap matrix (32.60961s) started
T02 >> 1463037016.94013500 blocked summation (21.02420s) started
T02 << 1463037021.14807200 blocked summation (25.23213s) stopped
T02 >> 1463037021.15797901 Scalapack redistribute (11.53642s) started
T02 << 1463037023.48994303 Scalapack redistribute (13.86838s) stopped
T02 << 1463037023.49002194 Distribute overlap matrix (39.15952s) stopped
T02 >> 1463037023.49449897 Blacs Orbital Layouts (280.80036s) started
T02 >> 1463037023.50302410 General diagonalize (278.04081s) started
T02 << 1463037077.33664989 General diagonalize (331.87443s) stopped
T02 >> 1463037077.33669305 Redistribute coefs (0.01907s) started
T02 << 1463037077.34033895 Redistribute coefs (0.02272s) stopped
T02 >> 1463037077.34040093 Send coefs to domains (2.69671s) started
T02 << 1463037077.43884611 Send coefs to domains (2.79516s) stopped
T02 << 1463037077.43920803 Blacs Orbital Layouts (334.74507s) stopped
T02 >> 1463037077.43923903 Calculate projections (13.79849s) started
T02 << 1463037080.20512295 Calculate projections (16.56438s) stopped
T02 << 1463037080.20542908 LCAO eigensolver (403.24185s) stopped
T02 >> 1463037081.61077094 Density (93.80895s) started
T02 >> 1463037081.61078501 Pseudo density (77.52690s) started
T02 >> 1463037081.61326003 Calculate density matrix (70.74841s) started
T02 << 1463037095.60447192 Calculate density matrix (84.73962s) stopped
T02 >> 1463037095.60455990 Construct density (6.67626s) started
T02 << 1463037096.93519306 Construct density (8.00689s) stopped
T02 >> 1463037096.94920993 Symmetrize density (0.00045s) started
T02 << 1463037096.94926691 Symmetrize density (0.00051s) stopped
T02 << 1463037096.95117903 Pseudo density (92.86730s) stopped
T02 >> 1463037096.95123196 Atomic density matrices (14.29546s) started
T02 << 1463037099.86206102 Atomic density matrices (17.20629s) stopped
T02 >> 1463037099.86209393 Multipole moments (0.03791s) started
T02 << 1463037099.86973310 Multipole moments (0.04555s) stopped
T02 >> 1463037099.86975694 Normalize (0.03078s) started
T02 << 1463037099.87547803 Normalize (0.03650s) stopped
T02 >> 1463037099.87555695 Mix (1.91753s) started
T02 << 1463037100.26338601 Mix (2.30536s) stopped
T02 << 1463037100.26343608 Density (112.46161s) stopped
T02 >> 1463037100.26346111 Hamiltonian (277.51091s) started
T02 >> 1463037100.26347589 vbar (0.12977s) started
T02 << 1463037100.28286791 vbar (0.14916s) stopped
T02 >> 1463037100.28296900 XC 3D grid (138.96724s) started
T02 >> 1463037100.78691792 van der Waals (134.29507s) started
T02 >> 1463037100.89288497 semilocal (26.85223s) started
T02 << 1463037106.38239408 semilocal (32.34174s) stopped
T02 >> 1463037106.45025897 redistribute (14.24674s) started
T02 << 1463037107.38293290 redistribute (15.17942s) stopped
T02 >> 1463037107.38297606 libvdwxc nonlocal (92.29392s) started
T02 << 1463037125.52822495 libvdwxc nonlocal (110.43917s) stopped
T02 >> 1463037125.52828097 redistribute (15.17945s) started
T02 << 1463037127.41516900 redistribute (17.06633s) stopped
T02 << 1463037127.41626000 van der Waals (160.92442s) stopped
T02 << 1463037127.84101391 XC 3D grid (166.52528s) stopped
T02 >> 1463037127.84106708 Poisson (84.68835s) started
T02 << 1463037133.73045707 Poisson (90.57774s) stopped
T02 >> 1463037133.73054600 Hartree integrate/restrict (1.85005s) started
T02 << 1463037133.76752400 Hartree integrate/restrict (1.88702s) stopped
T02 >> 1463037133.76757193 Hartree integrate/restrict (1.88706s) started
T02 << 1463037134.10328889 Hartree integrate/restrict (2.22277s) stopped
T02 >> 1463037134.10336709 Atomic (19.46098s) started
T02 >> 1463037134.10528994 XC Correction (0.00017s) started
T02 << 1463037134.10531306 XC Correction (0.00019s) stopped
T02 << 1463037138.02702904 Atomic (23.38464s) stopped
T02 >> 1463037138.02710199 Communicate (32.41324s) started
T02 << 1463037144.46737003 Communicate (38.85351s) stopped
T02 << 1463037144.46740699 Hamiltonian (321.71485s) stopped
T02 >> 1463037144.46743202 LCAO eigensolver (403.24187s) started
T02 >> 1463037144.46744490 Potential matrix (8.59752s) started
T02 << 1463037145.90292597 Potential matrix (10.03300s) stopped
T02 >> 1463037145.90300989 DistributedAtomicCorrection (4.14650s) started
T02 << 1463037146.59401703 DistributedAtomicCorrection (4.83751s) stopped
T02 >> 1463037146.59406304 Distribute overlap matrix (39.15953s) started
T02 >> 1463037146.59408402 blocked summation (25.23217s) started
T02 << 1463037150.82955694 blocked summation (29.46764s) stopped
T02 >> 1463037150.83886003 Scalapack redistribute (13.86844s) started
T02 << 1463037153.14282203 Scalapack redistribute (16.17240s) stopped
T02 << 1463037153.14286804 Distribute overlap matrix (45.70834s) stopped
T02 >> 1463037153.14709902 Blacs Orbital Layouts (334.74509s) started
T02 >> 1463037153.15524602 General diagonalize (331.87447s) started
T02 << 1463037207.71426296 General diagonalize (386.43349s) stopped
T02 >> 1463037207.71431398 Redistribute coefs (0.02277s) started
T02 << 1463037207.71799588 Redistribute coefs (0.02645s) stopped
T02 >> 1463037207.71804404 Send coefs to domains (2.79522s) started
T02 << 1463037207.83742595 Send coefs to domains (2.91460s) stopped
T02 << 1463037207.83786106 Blacs Orbital Layouts (389.43585s) stopped
T02 >> 1463037207.83789492 Calculate projections (16.56443s) started
T02 << 1463037210.59647489 Calculate projections (19.32301s) stopped
T02 << 1463037210.59687209 LCAO eigensolver (469.37131s) stopped
T02 >> 1463037211.98680401 Density (112.46162s) started
T02 >> 1463037211.98682094 Pseudo density (92.86734s) started
T02 >> 1463037211.99034190 Calculate density matrix (84.73969s) started
T02 << 1463037226.24661398 Calculate density matrix (98.99596s) stopped
T02 >> 1463037226.24668694 Construct density (8.00694s) started
T02 << 1463037227.58340001 Construct density (9.34365s) stopped
T02 >> 1463037227.59925795 Symmetrize density (0.00053s) started
T02 << 1463037227.59932995 Symmetrize density (0.00060s) stopped
T02 << 1463037227.60153008 Pseudo density (108.48205s) stopped
T02 >> 1463037227.60159802 Atomic density matrices (17.20631s) started
T02 << 1463037230.43346310 Atomic density matrices (20.03818s) stopped
T02 >> 1463037230.43350196 Multipole moments (0.04557s) started
T02 << 1463037230.44103289 Multipole moments (0.05310s) stopped
T02 >> 1463037230.44105697 Normalize (0.03656s) started
T02 << 1463037230.44821596 Normalize (0.04372s) stopped
T02 >> 1463037230.44826388 Mix (2.30541s) started
T02 << 1463037230.85997796 Mix (2.71712s) stopped
T02 << 1463037230.86004305 Density (131.33486s) stopped
T02 >> 1463037230.86007500 Hamiltonian (321.71487s) started
T02 >> 1463037230.86009097 vbar (0.14922s) started
T02 << 1463037230.89517999 vbar (0.18431s) stopped
T02 >> 1463037230.89537406 XC 3D grid (166.52533s) started
T02 >> 1463037231.33796906 van der Waals (160.92446s) started
T02 >> 1463037231.44465494 semilocal (32.34182s) started
T02 << 1463037236.92590594 semilocal (37.82307s) stopped
T02 >> 1463037236.99616599 redistribute (17.06637s) started
T02 << 1463037237.87095094 redistribute (17.94116s) stopped
T02 >> 1463037237.87100506 libvdwxc nonlocal (110.43921s) started
T02 << 1463037256.12854695 libvdwxc nonlocal (128.69675s) stopped
T02 >> 1463037256.12861991 redistribute (17.94120s) started
T02 << 1463037257.78611588 redistribute (19.59869s) stopped
T02 << 1463037257.78786302 van der Waals (187.37435s) stopped
T02 << 1463037258.20415211 XC 3D grid (193.83410s) stopped
T02 >> 1463037258.20420408 Poisson (90.57781s) started
T02 << 1463037263.95791507 Poisson (96.33152s) stopped
T02 >> 1463037263.95805907 Hartree integrate/restrict (2.22281s) started
T02 << 1463037263.99718499 Hartree integrate/restrict (2.26193s) stopped
T02 >> 1463037263.99727201 Hartree integrate/restrict (2.26200s) started
T02 << 1463037264.32181406 Hartree integrate/restrict (2.58654s) stopped
T02 >> 1463037264.32189703 Atomic (23.38466s) started
T02 >> 1463037264.32399988 XC Correction (0.00020s) started
T02 << 1463037264.32401896 XC Correction (0.00022s) stopped
T02 << 1463037268.23008490 Atomic (27.29285s) stopped
T02 >> 1463037268.23017097 Communicate (38.85353s) started
T02 << 1463037274.66392803 Communicate (45.28729s) stopped
T02 << 1463037274.66395402 Hamiltonian (365.51874s) stopped
T02 >> 1463037274.66397691 LCAO eigensolver (469.37133s) started
T02 >> 1463037274.66399002 Potential matrix (10.03305s) started
T02 << 1463037276.10623002 Potential matrix (11.47529s) stopped
T02 >> 1463037276.10631704 DistributedAtomicCorrection (4.83755s) started
T02 << 1463037276.79948497 DistributedAtomicCorrection (5.53071s) stopped
T02 >> 1463037276.79953909 Distribute overlap matrix (45.70835s) started
T02 >> 1463037276.79956198 blocked summation (29.46767s) started
T02 << 1463037281.07510996 blocked summation (33.74322s) stopped
T02 >> 1463037281.08585906 Scalapack redistribute (16.17243s) started
T02 << 1463037283.33357692 Scalapack redistribute (18.42015s) stopped
T02 << 1463037283.33367896 Distribute overlap matrix (52.24249s) stopped
T02 >> 1463037283.33808994 Blacs Orbital Layouts (389.43587s) started
T02 >> 1463037283.34643197 General diagonalize (386.43353s) started
T02 << 1463037340.31208801 General diagonalize (443.39918s) stopped
T02 >> 1463037340.31213903 Redistribute coefs (0.02649s) started
T02 << 1463037340.31562591 Redistribute coefs (0.02998s) stopped
T02 >> 1463037340.31567907 Send coefs to domains (2.91464s) started
T02 << 1463037340.52579689 Send coefs to domains (3.12476s) stopped
T02 << 1463037340.52619410 Blacs Orbital Layouts (446.62397s) stopped
T02 >> 1463037340.52623010 Calculate projections (19.32307s) started
T02 << 1463037343.28552198 Calculate projections (22.08236s) stopped
T02 << 1463037343.28586507 LCAO eigensolver (537.99322s) stopped
T02 >> 1463037344.66835904 Density (131.33488s) started
T02 >> 1463037344.66837502 Pseudo density (108.48210s) started
T02 >> 1463037344.67217207 Calculate density matrix (98.99600s) started
T02 << 1463037358.80732703 Calculate density matrix (113.13116s) stopped
T02 >> 1463037358.80740190 Construct density (9.34371s) started
T02 << 1463037360.14140701 Construct density (10.67772s) stopped
T02 >> 1463037360.15757895 Symmetrize density (0.00062s) started
T02 << 1463037360.15764689 Symmetrize density (0.00068s) stopped
T02 << 1463037360.15984988 Pseudo density (123.97358s) stopped
T02 >> 1463037360.15991592 Atomic density matrices (20.03821s) started
T02 << 1463037362.93087101 Atomic density matrices (22.80916s) stopped
T02 >> 1463037362.93090796 Multipole moments (0.05312s) started
T02 << 1463037362.93871808 Multipole moments (0.06093s) stopped
T02 >> 1463037362.93874311 Normalize (0.04376s) started
T02 << 1463037362.94741702 Normalize (0.05243s) stopped
T02 >> 1463037362.94747710 Mix (2.71719s) started
T02 << 1463037363.35792494 Mix (3.12763s) stopped
T02 << 1463037363.35797501 Density (150.02449s) stopped
T02 >> 1463037363.35800600 Hamiltonian (365.51876s) started
T02 >> 1463037363.35802388 vbar (0.18442s) started
T02 << 1463037363.38173509 vbar (0.20813s) stopped
T02 >> 1463037363.38185692 XC 3D grid (193.83414s) started
T02 >> 1463037363.85239005 van der Waals (187.37444s) started
T02 >> 1463037363.95712399 semilocal (37.82316s) started
T02 << 1463037369.31660008 semilocal (43.18263s) stopped
T02 >> 1463037369.39123392 redistribute (19.59878s) started
T02 << 1463037370.42251801 redistribute (20.63006s) stopped
T02 >> 1463037370.42257094 libvdwxc nonlocal (128.69681s) started
T02 << 1463037388.97312999 libvdwxc nonlocal (147.24737s) stopped
T02 >> 1463037388.97321105 redistribute (20.63010s) started
T02 << 1463037390.71133089 redistribute (22.36822s) stopped
T02 << 1463037390.71247911 van der Waals (214.23453s) stopped
T02 << 1463037391.13433504 XC 3D grid (221.58662s) stopped
T02 >> 1463037391.13438511 Poisson (96.33164s) started
T02 << 1463037395.50894308 Poisson (100.70619s) stopped
T02 >> 1463037395.50906396 Hartree integrate/restrict (2.58657s) started
T02 << 1463037395.55491209 Hartree integrate/restrict (2.63242s) stopped
T02 >> 1463037395.55499911 Hartree integrate/restrict (2.63249s) started
T02 << 1463037395.87324691 Hartree integrate/restrict (2.95074s) stopped
T02 >> 1463037395.87333488 Atomic (27.29288s) started
T02 >> 1463037395.87554312 XC Correction (0.00023s) started
T02 << 1463037395.87557101 XC Correction (0.00026s) stopped
T02 << 1463037399.80321908 Atomic (31.22276s) stopped
T02 >> 1463037399.80330706 Communicate (45.28730s) started
T02 << 1463037406.25501204 Communicate (51.73901s) stopped
T02 << 1463037406.25503898 Hamiltonian (408.41579s) stopped
T02 >> 1463037406.25506091 LCAO eigensolver (537.99323s) started
T02 >> 1463037406.25507402 Potential matrix (11.47534s) started
T02 << 1463037407.70066500 Potential matrix (12.92093s) stopped
T02 >> 1463037407.70076704 DistributedAtomicCorrection (5.53076s) started
T02 << 1463037408.39436293 DistributedAtomicCorrection (6.22435s) stopped
T02 >> 1463037408.39441705 Distribute overlap matrix (52.24250s) started
T02 >> 1463037408.39443898 blocked summation (33.74325s) started
T02 << 1463037412.63713503 blocked summation (37.98595s) stopped
T02 >> 1463037412.64740109 Scalapack redistribute (18.42022s) started
T02 << 1463037414.90441608 Scalapack redistribute (20.67724s) stopped
T02 << 1463037414.90450096 Distribute overlap matrix (58.75259s) stopped
T02 >> 1463037414.90904808 Blacs Orbital Layouts (446.62399s) started
T02 >> 1463037414.91781402 General diagonalize (443.39922s) started
T02 << 1463037470.44209290 General diagonalize (498.92350s) stopped
T02 >> 1463037470.44214296 Redistribute coefs (0.03001s) started
T02 << 1463037470.44572306 Redistribute coefs (0.03360s) stopped
T02 >> 1463037470.44577193 Send coefs to domains (3.12481s) started
T02 << 1463037470.89515805 Send coefs to domains (3.57420s) stopped
T02 << 1463037470.89557505 Blacs Orbital Layouts (502.61052s) stopped
T02 >> 1463037470.89561200 Calculate projections (22.08241s) started
T02 << 1463037473.65520811 Calculate projections (24.84201s) stopped
T02 << 1463037473.65555096 LCAO eigensolver (605.39372s) stopped
T02 >> 1463037475.03657389 Density (150.02451s) started
T02 >> 1463037475.03659010 Pseudo density (123.97363s) started
T02 >> 1463037475.03915596 Calculate density matrix (113.13121s) started
T02 << 1463037489.14141297 Calculate density matrix (127.23347s) stopped
T02 >> 1463037489.14148307 Construct density (10.67778s) started
T02 << 1463037490.47468090 Construct density (12.01098s) stopped
T02 >> 1463037490.49186611 Symmetrize density (0.00070s) started
T02 << 1463037490.49193192 Symmetrize density (0.00077s) stopped
T02 << 1463037490.49412990 Pseudo density (139.43117s) stopped
T02 >> 1463037490.49419808 Atomic density matrices (22.80919s) started
T02 << 1463037493.32288194 Atomic density matrices (25.63788s) stopped
T02 >> 1463037493.32292104 Multipole moments (0.06095s) started
T02 << 1463037493.33024311 Multipole moments (0.06827s) stopped
T02 >> 1463037493.33026695 Normalize (0.05248s) started
T02 << 1463037493.33633399 Normalize (0.05854s) stopped
T02 >> 1463037493.33637905 Mix (3.12768s) started
T02 << 1463037493.79037595 Mix (3.58168s) stopped
T02 << 1463037493.79043889 Density (168.77837s) stopped
T02 >> 1463037493.79046798 Hamiltonian (408.41580s) started
T02 >> 1463037493.79048610 vbar (0.20820s) started
T02 << 1463037493.82510900 vbar (0.24283s) stopped
T02 >> 1463037493.82520700 XC 3D grid (221.58666s) started
T02 >> 1463037494.26999903 van der Waals (214.23458s) started
T02 >> 1463037494.37758088 semilocal (43.18273s) started
T02 << 1463037499.87088108 semilocal (48.67603s) stopped
T02 >> 1463037499.94271111 redistribute (22.36827s) started
T02 << 1463037500.81552100 redistribute (23.24108s) stopped
T02 >> 1463037500.81557608 libvdwxc nonlocal (147.24743s) started
T02 << 1463037519.41047907 libvdwxc nonlocal (165.84233s) stopped
T02 >> 1463037519.41055894 redistribute (23.24112s) started
T02 << 1463037520.94786406 redistribute (24.77842s) stopped
T02 << 1463037520.94899106 van der Waals (240.91357s) stopped
T02 << 1463037521.37300611 XC 3D grid (249.13446s) stopped
T02 >> 1463037521.37307000 Poisson (100.70629s) started
T02 << 1463037525.82061696 Poisson (105.15384s) stopped
T02 >> 1463037525.82076406 Hartree integrate/restrict (2.95078s) started
T02 << 1463037525.86208606 Hartree integrate/restrict (2.99210s) stopped
T02 >> 1463037525.86217904 Hartree integrate/restrict (2.99216s) started
T02 << 1463037526.18027210 Hartree integrate/restrict (3.31026s) stopped
T02 >> 1463037526.18035793 Atomic (31.22279s) started
T02 >> 1463037526.18248892 XC Correction (0.00027s) started
T02 << 1463037526.18250799 XC Correction (0.00029s) stopped
T02 << 1463037530.08272910 Atomic (35.12516s) stopped
T02 >> 1463037530.08281898 Communicate (51.73903s) started
T02 << 1463037536.58026004 Communicate (58.23647s) stopped
T02 << 1463037536.58028603 Hamiltonian (451.20562s) stopped
T02 >> 1463037536.58030796 LCAO eigensolver (605.39374s) started
T02 >> 1463037536.58032107 Potential matrix (12.92099s) started
T02 << 1463037538.01845694 Potential matrix (14.35913s) stopped
T02 >> 1463037538.01854205 DistributedAtomicCorrection (6.22439s) started
T02 << 1463037538.70945191 DistributedAtomicCorrection (6.91530s) stopped
T02 >> 1463037538.70950794 Distribute overlap matrix (58.75260s) started
T02 >> 1463037538.70953107 blocked summation (37.98599s) started
T02 << 1463037542.93213606 blocked summation (42.20859s) stopped
T02 >> 1463037542.94221711 Scalapack redistribute (20.67730s) started
T02 << 1463037545.22454405 Scalapack redistribute (22.95963s) stopped
T02 << 1463037545.22464204 Distribute overlap matrix (65.26774s) stopped
T02 >> 1463037545.22916889 Blacs Orbital Layouts (502.61054s) started
T02 >> 1463037545.23768902 General diagonalize (498.92355s) started
T02 << 1463037603.22090006 General diagonalize (556.90676s) stopped
T02 >> 1463037603.22094297 Redistribute coefs (0.03363s) started
T02 << 1463037603.22504497 Redistribute coefs (0.03773s) stopped
T02 >> 1463037603.22508311 Send coefs to domains (3.57424s) started
T02 << 1463037603.32945490 Send coefs to domains (3.67861s) stopped
T02 << 1463037603.32998204 Blacs Orbital Layouts (560.71135s) stopped
T02 >> 1463037603.33001208 Calculate projections (24.84206s) started
T02 << 1463037606.09241891 Calculate projections (27.60447s) stopped
T02 << 1463037606.09280300 LCAO eigensolver (674.90624s) stopped
T02 >> 1463037607.47743201 Density (168.77838s) started
T02 >> 1463037607.47744703 Pseudo density (139.43123s) started
T02 >> 1463037607.47988605 Calculate density matrix (127.23351s) started
T02 << 1463037621.54217410 Calculate density matrix (141.29580s) stopped
T02 >> 1463037621.54222989 Construct density (12.01104s) started
T02 << 1463037622.87810206 Construct density (13.34691s) stopped
T02 >> 1463037622.89411902 Symmetrize density (0.00079s) started
T02 << 1463037622.89417410 Symmetrize density (0.00084s) stopped
T02 << 1463037622.89610505 Pseudo density (154.84988s) stopped
T02 >> 1463037622.89616108 Atomic density matrices (25.63791s) started
T02 << 1463037625.81182909 Atomic density matrices (28.55357s) stopped
T02 >> 1463037625.81186199 Multipole moments (0.06828s) started
T02 << 1463037625.81981707 Multipole moments (0.07624s) stopped
T02 >> 1463037625.81984210 Normalize (0.05857s) started
T02 << 1463037625.82558799 Normalize (0.06432s) stopped
T02 >> 1463037625.82564306 Mix (3.58174s) started
T02 << 1463037626.20652103 Mix (3.96262s) stopped
T02 << 1463037626.20658207 Density (187.50753s) stopped
T02 >> 1463037626.20660710 Hamiltonian (451.20563s) started
T02 >> 1463037626.20662594 vbar (0.24288s) started
T02 << 1463037626.22844291 vbar (0.26470s) stopped
T02 >> 1463037626.22856307 XC 3D grid (249.13451s) started
T02 >> 1463037626.74210691 van der Waals (240.91361s) started
T02 >> 1463037626.84383297 semilocal (48.67610s) started
T02 << 1463037632.24449110 semilocal (54.07676s) stopped
T02 >> 1463037632.31715202 redistribute (24.77847s) started
T02 << 1463037633.28985691 redistribute (25.75117s) stopped
T02 >> 1463037633.29013991 libvdwxc nonlocal (165.84239s) started
T02 << 1463037651.65102696 libvdwxc nonlocal (184.20328s) stopped
T02 >> 1463037651.65109110 redistribute (25.75120s) started
T02 << 1463037653.43100405 redistribute (27.53112s) stopped
T02 << 1463037653.43210196 van der Waals (267.60361s) stopped
T02 << 1463037653.85795307 XC 3D grid (276.76390s) stopped
T02 >> 1463037653.85799408 Poisson (105.15396s) started
T02 << 1463037658.21496701 Poisson (109.51093s) stopped
T02 >> 1463037658.21507096 Hartree integrate/restrict (3.31029s) started
T02 << 1463037658.25041199 Hartree integrate/restrict (3.34563s) stopped
T02 >> 1463037658.25052309 Hartree integrate/restrict (3.34572s) started
T02 << 1463037658.58676410 Hartree integrate/restrict (3.68196s) stopped
T02 >> 1463037658.58684611 Atomic (35.12518s) started
T02 >> 1463037658.58881402 XC Correction (0.00030s) started
T02 << 1463037658.58883500 XC Correction (0.00032s) stopped
T02 << 1463037662.49613905 Atomic (39.03448s) stopped
T02 >> 1463037662.49621296 Communicate (58.23648s) started
T02 << 1463037668.96984005 Communicate (64.71011s) stopped
T02 << 1463037668.96987104 Hamiltonian (493.96890s) stopped
T02 >> 1463037668.96989393 LCAO eigensolver (674.90626s) started
T02 >> 1463037668.96990609 Potential matrix (14.35917s) started
T02 << 1463037670.40472698 Potential matrix (15.79400s) stopped
T02 >> 1463037670.40481305 DistributedAtomicCorrection (6.91535s) started
T02 << 1463037671.09620810 DistributedAtomicCorrection (7.60674s) stopped
T02 >> 1463037671.09625411 Distribute overlap matrix (65.26775s) started
T02 >> 1463037671.09627604 blocked summation (42.20863s) started
T02 << 1463037675.33284092 blocked summation (46.44519s) stopped
T02 >> 1463037675.34256792 Scalapack redistribute (22.95970s) started
T02 << 1463037677.68715405 Scalapack redistribute (25.30428s) stopped
T02 << 1463037677.68722105 Distribute overlap matrix (71.85871s) stopped
T02 >> 1463037677.69157505 Blacs Orbital Layouts (560.71137s) started
T02 >> 1463037677.69978189 General diagonalize (556.90679s) started
T02 << 1463037730.44606304 General diagonalize (609.65307s) stopped
T02 >> 1463037730.44610500 Redistribute coefs (0.03776s) started
T02 << 1463037730.44970489 Redistribute coefs (0.04136s) stopped
T02 >> 1463037730.44975996 Send coefs to domains (3.67866s) started
T02 << 1463037730.66987801 Send coefs to domains (3.89877s) stopped
T02 << 1463037730.67021799 Blacs Orbital Layouts (613.69001s) stopped
T02 >> 1463037730.67025208 Calculate projections (27.60451s) started
T02 << 1463037733.43294692 Calculate projections (30.36721s) stopped
T02 << 1463037733.43324900 LCAO eigensolver (739.36961s) stopped
T02 << 1463037734.81100297 SCF-cycle (1436.04216s) stopped
T02 >> 1463037739.06035089 Force calculation (0.00000s) started
T02 >> 1463037739.06037903 LCAO forces (0.00000s) started
T02 >> 1463037739.06070089 Initial (0.00000s) started
T02 << 1463037739.06071210 Initial (0.00001s) stopped
T02 >> 1463037739.06613803 Get density matrix (0.00000s) started
T02 << 1463037748.20901299 Get density matrix (9.14288s) stopped
T02 >> 1463037748.20906901 Potential (0.00000s) started
T02 << 1463037757.88185000 Potential (9.67278s) stopped
T02 >> 1463037757.88190603 Get density matrix (9.14292s) started
T02 << 1463037785.56124091 Get density matrix (36.82226s) stopped
T02 >> 1463037785.56131601 Prepare TCI loop (0.00000s) started
T02 >> 1463037785.56172895 Get neighbors (0.00000s) started
T02 << 1463037787.44920707 Get neighbors (1.88748s) stopped
T02 >> 1463037787.44944501 broadcast dH (0.00000s) started
T02 << 1463037787.79136205 broadcast dH (0.34192s) stopped
T02 << 1463037787.79140496 Prepare TCI loop (2.23009s) stopped
T02 >> 1463037787.79142308 Not so complicated loop (0.00000s) started
T02 << 1463037793.68953896 Not so complicated loop (5.89812s) stopped
T02 >> 1463037793.78682804 Complicated loop (0.00000s) started
T02 << 1463037806.33280492 Complicated loop (12.54598s) stopped
T02 >> 1463037806.33294296 Wait for sum (0.00000s) started
T02 << 1463037806.33303308 Wait for sum (0.00009s) stopped
T02 << 1463037806.33304811 LCAO forces (67.27267s) stopped
T02 << 1463037822.73652291 Force calculation (83.67617s) stopped
T02 >> 1463037822.75298190 Initialization (117.03559s) started
T02 << 1463037822.75311995 Initialization (117.03572s) stopped
T02 >> 1463037822.75330901 Initialization (117.03574s) started
T02 << 1463037822.75341892 Initialization (117.03585s) stopped
T02 >> 1463037822.75353599 Initialization (117.03586s) started
T02 << 1463037822.75364900 Initialization (117.03598s) stopped
T02 >> 1463037842.77207708 Initialization (117.03600s) started
T02 >> 1463037842.89258194 Basic WFS set positions (0.07692s) started
T02 >> 1463037842.89260697 Redistribute (0.00000s) started
T02 << 1463037842.89274693 Redistribute (0.00014s) stopped
T02 << 1463037842.97022700 Basic WFS set positions (0.15456s) stopped
T02 >> 1463037842.97025108 Basis functions set positions (1.71212s) started
T02 << 1463037844.66918397 Basis functions set positions (3.41105s) stopped
T02 >> 1463037844.67747498 TCI: Calculate S, T, P (16.88831s) started
T02 << 1463037861.75323391 TCI: Calculate S, T, P (33.96407s) stopped
T02 >> 1463037861.75328493 blocked summation (15.36617s) started
T02 << 1463037876.30761290 blocked summation (29.92050s) stopped
T02 >> 1463037876.31254101 Scalapack redistribute (3.93668s) started
T02 << 1463037880.20966411 Scalapack redistribute (7.83380s) stopped
T02 >> 1463037880.21069407 blocked summation (29.92055s) started
T02 << 1463037881.13522005 blocked summation (30.84508s) stopped
T02 >> 1463037881.14469099 Scalapack redistribute (7.83386s) started
T02 << 1463037881.41850710 Scalapack redistribute (8.10768s) stopped
T02 >> 1463037881.42017102 Redistribute (0.00000s) started
T02 << 1463037881.42081690 Redistribute (0.00065s) stopped
T02 >> 1463037883.08495498 Redistribute (0.00066s) started
T02 << 1463037883.08546090 Redistribute (0.00117s) stopped
T02 >> 1463037883.10086107 LCAO WFS Initialize (70.72408s) started
T02 >> 1463037883.10092711 Density initialize from wavefunctions (0.00000s) started
T02 >> 1463037883.10442591 Calculate density matrix (0.00001s) started
T02 << 1463037892.89218593 Calculate density matrix (9.78777s) stopped
T02 >> 1463037892.89224005 Construct density (0.00000s) started
T02 << 1463037894.22801399 Construct density (1.33577s) stopped
T02 >> 1463037894.24405098 Symmetrize density (0.00001s) started
T02 << 1463037894.24411297 Symmetrize density (0.00007s) stopped
T02 << 1463037897.31505990 Density initialize from wavefunctions (14.21413s) stopped
T02 >> 1463037897.31529307 Hamiltonian (69.74872s) started
T02 >> 1463037897.31531000 vbar (0.02598s) started
T02 << 1463037897.33772802 vbar (0.04840s) stopped
T02 >> 1463037897.33784604 XC 3D grid (27.19655s) started
T02 >> 1463037897.79397893 van der Waals (26.28250s) started
T02 >> 1463037897.89943695 semilocal (5.50179s) started
T02 << 1463037903.36319900 semilocal (10.96555s) stopped
T02 >> 1463037903.43075895 redistribute (2.57194s) started
T02 << 1463037904.34311008 redistribute (3.48429s) stopped
T02 >> 1463037904.34315610 libvdwxc nonlocal (18.03589s) started
T02 << 1463037922.62561107 libvdwxc nonlocal (36.31835s) stopped
T02 >> 1463037922.62578893 redistribute (3.48432s) started
T02 << 1463037924.55771089 redistribute (5.41624s) stopped
T02 << 1463037924.55870008 van der Waals (53.04722s) stopped
T02 << 1463037924.98537302 XC 3D grid (54.84408s) stopped
T02 >> 1463037924.98541403 Poisson (31.71860s) started
T02 << 1463037935.75919795 Poisson (42.49239s) stopped
T02 >> 1463037935.75929093 Hartree integrate/restrict (0.38664s) started
T02 << 1463037935.79489708 Hartree integrate/restrict (0.42225s) stopped
T02 >> 1463037935.79505491 Hartree integrate/restrict (0.42236s) started
T02 << 1463037936.14360595 Hartree integrate/restrict (0.77091s) stopped
T02 >> 1463037936.14368510 Atomic (3.89616s) started
T02 >> 1463037936.14592004 XC Correction (0.00004s) started
T02 << 1463037936.14594698 XC Correction (0.00006s) stopped
T02 << 1463037940.29332709 Atomic (8.04581s) stopped
T02 >> 1463037940.29346490 Communicate (6.50274s) started
T02 << 1463037947.16794896 Communicate (13.37722s) stopped
T02 << 1463037947.16797805 Hamiltonian (119.60141s) stopped
T02 << 1463037947.16799092 LCAO WFS Initialize (134.79121s) stopped
T02 << 1463037947.17952704 Initialization (221.44345s) stopped
T02 >> 1463037947.20464396 SCF-cycle (1436.04218s) started
T02 >> 1463037947.20467496 LCAO eigensolver (739.36963s) started
T02 >> 1463037947.20468807 Potential matrix (15.79405s) started
T02 << 1463037948.63576388 Potential matrix (17.22512s) stopped
T02 >> 1463037948.63583899 DistributedAtomicCorrection (7.60678s) started
T02 << 1463037949.33367395 DistributedAtomicCorrection (8.30461s) stopped
T02 >> 1463037949.33371997 Distribute overlap matrix (71.85873s) started
T02 >> 1463037949.33374190 blocked summation (46.44522s) started
T02 << 1463037953.61216688 blocked summation (50.72365s) stopped
T02 >> 1463037953.62243509 Scalapack redistribute (25.30433s) started
T02 << 1463037955.85912704 Scalapack redistribute (27.54102s) stopped
T02 << 1463037955.85920596 Distribute overlap matrix (78.38421s) stopped
T02 >> 1463037955.86324596 Blacs Orbital Layouts (613.69003s) started
T02 >> 1463037955.87138605 General diagonalize (609.65310s) started
T02 << 1463038011.29954791 General diagonalize (665.08127s) stopped
T02 >> 1463038011.29959106 Redistribute coefs (0.04141s) started
T02 << 1463038011.30326509 Redistribute coefs (0.04508s) stopped
T02 >> 1463038011.30333090 Send coefs to domains (3.89882s) started
T02 << 1463038011.40716910 Send coefs to domains (4.00265s) stopped
T02 << 1463038011.40749598 Blacs Orbital Layouts (669.23428s) stopped
T02 >> 1463038011.40752697 Calculate projections (30.36726s) started
T02 << 1463038014.15743089 Calculate projections (33.11716s) stopped
T02 << 1463038014.15774298 LCAO eigensolver (806.32270s) stopped
T02 >> 1463038015.58275199 Density (187.50755s) started
T02 >> 1463038015.58276606 Pseudo density (154.84993s) started
T02 >> 1463038015.58493805 Calculate density matrix (141.29584s) started
T02 << 1463038029.63044190 Calculate density matrix (155.34134s) stopped
T02 >> 1463038029.63049293 Construct density (13.34696s) started
T02 << 1463038030.95781398 Construct density (14.67428s) stopped
T02 >> 1463038030.97151804 Symmetrize density (0.00086s) started
T02 << 1463038030.97157407 Symmetrize density (0.00092s) stopped
T02 << 1463038030.97338104 Pseudo density (170.24054s) stopped
T02 >> 1463038030.97343612 Atomic density matrices (28.55360s) started
T02 << 1463038033.82832408 Atomic density matrices (31.40849s) stopped
T02 >> 1463038033.82835698 Multipole moments (0.07626s) started
T02 << 1463038033.83637810 Multipole moments (0.08428s) stopped
T02 >> 1463038033.83640194 Normalize (0.06436s) started
T02 << 1463038033.84215999 Normalize (0.07012s) stopped
T02 >> 1463038033.84220600 Mix (3.96268s) started
T02 << 1463038034.15620494 Mix (4.27667s) stopped
T02 << 1463038034.15625691 Density (206.08105s) stopped
T02 >> 1463038034.15628290 Hamiltonian (493.96891s) started
T02 >> 1463038034.15629792 vbar (0.26477s) started
T02 << 1463038034.17389703 vbar (0.28237s) stopped
T02 >> 1463038034.17399597 XC 3D grid (276.76393s) started
T02 >> 1463038034.65507388 van der Waals (267.60364s) started
T02 >> 1463038034.75894594 semilocal (54.07684s) started
T02 << 1463038040.24522209 semilocal (59.56312s) stopped
T02 >> 1463038040.31352091 redistribute (27.53115s) started
T02 << 1463038041.19820094 redistribute (28.41583s) stopped
T02 >> 1463038041.19824505 libvdwxc nonlocal (184.20333s) started
T02 << 1463038059.77339506 libvdwxc nonlocal (202.77848s) stopped
T02 >> 1463038059.77345610 redistribute (28.41586s) started
T02 << 1463038061.62954307 redistribute (30.27195s) stopped
T02 << 1463038061.63054299 van der Waals (294.57911s) stopped
T02 << 1463038062.06034899 XC 3D grid (304.65029s) stopped
T02 >> 1463038062.06040597 Poisson (109.51102s) started
T02 << 1463038067.81733203 Poisson (115.26794s) stopped
T02 >> 1463038067.81743002 Hartree integrate/restrict (3.68199s) started
T02 << 1463038067.85308599 Hartree integrate/restrict (3.71765s) stopped
T02 >> 1463038067.85313797 Hartree integrate/restrict (3.71768s) started
T02 << 1463038068.18460107 Hartree integrate/restrict (4.04915s) stopped
T02 >> 1463038068.18468404 Atomic (39.03450s) started
T02 >> 1463038068.18686604 XC Correction (0.00034s) started
T02 << 1463038068.18688989 XC Correction (0.00036s) stopped
T02 << 1463038072.31593204 Atomic (43.16575s) stopped
T02 >> 1463038072.31602001 Communicate (64.71013s) started
T02 << 1463038079.01639795 Communicate (71.41051s) stopped
T02 << 1463038079.01642799 Hamiltonian (538.82905s) stopped
T02 >> 1463038079.01644993 LCAO eigensolver (806.32272s) started
T02 >> 1463038079.01646209 Potential matrix (17.22516s) started
T02 << 1463038080.45356989 Potential matrix (18.66227s) stopped
T02 >> 1463038080.45364189 DistributedAtomicCorrection (8.30464s) started
T02 << 1463038081.13987708 DistributedAtomicCorrection (8.99088s) stopped
T02 >> 1463038081.13992500 Distribute overlap matrix (78.38422s) started
T02 >> 1463038081.13994598 blocked summation (50.72368s) started
T02 << 1463038085.40438890 blocked summation (54.98812s) stopped
T02 >> 1463038085.41396904 Scalapack redistribute (27.54108s) started
T02 << 1463038087.62786007 Scalapack redistribute (29.75497s) stopped
T02 << 1463038087.62795711 Distribute overlap matrix (84.87226s) stopped
T02 >> 1463038087.63222909 Blacs Orbital Layouts (669.23430s) started
T02 >> 1463038087.64052606 General diagonalize (665.08130s) started
T02 << 1463038139.56931591 General diagonalize (717.01009s) stopped
T02 >> 1463038139.56935906 Redistribute coefs (0.04513s) started
T02 << 1463038139.57298708 Redistribute coefs (0.04876s) stopped
T02 >> 1463038139.57302690 Send coefs to domains (4.00269s) started
T02 << 1463038139.94759488 Send coefs to domains (4.37726s) stopped
T02 << 1463038139.94796991 Blacs Orbital Layouts (721.55004s) stopped
T02 >> 1463038139.94800496 Calculate projections (33.11721s) started
T02 << 1463038142.70330095 Calculate projections (35.87251s) stopped
T02 << 1463038142.70362091 LCAO eigensolver (870.00989s) stopped
T02 >> 1463038144.09365296 Density (206.08106s) started
T02 >> 1463038144.09366798 Pseudo density (170.24059s) started
T02 >> 1463038144.09603906 Calculate density matrix (155.34138s) started
T02 << 1463038158.13667989 Calculate density matrix (169.38202s) stopped
T02 >> 1463038158.13673496 Construct density (14.67432s) started
T02 << 1463038159.47336197 Construct density (16.01094s) stopped
T02 >> 1463038159.48789501 Symmetrize density (0.00093s) started
T02 << 1463038159.48795390 Symmetrize density (0.00099s) stopped
T02 << 1463038159.48984003 Pseudo density (185.63676s) stopped
T02 >> 1463038159.48989892 Atomic density matrices (31.40851s) started
T02 << 1463038162.36834097 Atomic density matrices (34.28695s) stopped
T02 >> 1463038162.36837292 Multipole moments (0.08429s) started
T02 << 1463038162.37653494 Multipole moments (0.09246s) stopped
T02 >> 1463038162.37655997 Normalize (0.07015s) started
T02 << 1463038162.38222408 Normalize (0.07582s) stopped
T02 >> 1463038162.38228798 Mix (4.27673s) started
T02 << 1463038162.73736191 Mix (4.63180s) stopped
T02 << 1463038162.73741603 Density (224.72483s) stopped
T02 >> 1463038162.73744106 Hamiltonian (538.82907s) started
T02 >> 1463038162.73745608 vbar (0.28243s) started
T02 << 1463038162.75754905 vbar (0.30252s) stopped
T02 >> 1463038162.75764203 XC 3D grid (304.65033s) started
T02 >> 1463038163.22813010 van der Waals (294.57913s) started
T02 >> 1463038163.33130407 semilocal (59.56320s) started
T02 << 1463038168.79206491 semilocal (65.02396s) stopped
T02 >> 1463038168.86243606 redistribute (30.27198s) started
T02 << 1463038169.74961591 redistribute (31.15916s) stopped
T02 >> 1463038169.74966598 libvdwxc nonlocal (202.77853s) started
T02 << 1463038188.30125403 libvdwxc nonlocal (221.33011s) stopped
T02 >> 1463038188.30132198 redistribute (31.15920s) started
T02 << 1463038190.18078709 redistribute (33.03866s) stopped
T02 << 1463038190.18187499 van der Waals (321.53288s) stopped
T02 << 1463038190.60898304 XC 3D grid (332.50168s) stopped
T02 >> 1463038190.60902405 Poisson (115.26802s) started
T02 << 1463038198.00702000 Poisson (122.66601s) stopped
T02 >> 1463038198.00713706 Hartree integrate/restrict (4.04919s) started
T02 << 1463038198.04237008 Hartree integrate/restrict (4.08442s) stopped
T02 >> 1463038198.04250407 Hartree integrate/restrict (4.08451s) started
T02 << 1463038198.38212299 Hartree integrate/restrict (4.42413s) stopped
T02 >> 1463038198.38219810 Atomic (43.16577s) started
T02 >> 1463038198.38412809 XC Correction (0.00037s) started
T02 << 1463038198.38414502 XC Correction (0.00039s) stopped
T02 << 1463038202.54520392 Atomic (47.32877s) stopped
T02 >> 1463038202.54528093 Communicate (71.41053s) started
T02 << 1463038209.50054693 Communicate (78.36580s) stopped
T02 << 1463038209.50058389 Hamiltonian (585.59221s) stopped
T02 >> 1463038209.50060701 LCAO eigensolver (870.00991s) started
T02 >> 1463038209.50061893 Potential matrix (18.66231s) started
T02 << 1463038210.94949508 Potential matrix (20.11119s) stopped
T02 >> 1463038210.94958091 DistributedAtomicCorrection (8.99091s) started
T02 << 1463038211.64709997 DistributedAtomicCorrection (9.68843s) stopped
T02 >> 1463038211.64714909 Distribute overlap matrix (84.87227s) started
T02 >> 1463038211.64717102 blocked summation (54.98816s) started
T02 << 1463038216.00188899 blocked summation (59.34287s) stopped
T02 >> 1463038216.01149607 Scalapack redistribute (29.75503s) started
T02 << 1463038218.08765507 Scalapack redistribute (31.83119s) stopped
T02 << 1463038218.08770895 Distribute overlap matrix (91.31283s) stopped
T02 >> 1463038218.09167409 Blacs Orbital Layouts (721.55006s) started
T02 >> 1463038218.09986305 General diagonalize (717.01012s) started
T02 << 1463038273.55727792 General diagonalize (772.46754s) stopped
T02 >> 1463038273.55732894 Redistribute coefs (0.04879s) started
T02 << 1463038273.56223392 Redistribute coefs (0.05370s) stopped
T02 >> 1463038273.56228089 Send coefs to domains (4.37730s) started
T02 << 1463038274.23418999 Send coefs to domains (5.04921s) stopped
T02 << 1463038274.23454809 Blacs Orbital Layouts (777.69294s) stopped
T02 >> 1463038274.23458290 Calculate projections (35.87256s) started
T02 << 1463038276.98856711 Calculate projections (38.62654s) stopped
T02 << 1463038276.98887110 LCAO eigensolver (937.49817s) stopped
T02 >> 1463038278.41366696 Density (224.72484s) started
T02 >> 1463038278.41368198 Pseudo density (185.63681s) started
T02 >> 1463038278.41580796 Calculate density matrix (169.38206s) started
T02 << 1463038292.58333492 Calculate density matrix (183.54959s) stopped
T02 >> 1463038292.58338904 Construct density (16.01100s) started
T02 << 1463038293.91307712 Construct density (17.34068s) stopped
T02 >> 1463038293.92610097 Symmetrize density (0.00101s) started
T02 << 1463038293.92615891 Symmetrize density (0.00107s) stopped
T02 << 1463038293.92799902 Pseudo density (201.15112s) stopped
T02 >> 1463038293.92805290 Atomic density matrices (34.28698s) started
T02 << 1463038296.82218599 Atomic density matrices (37.18111s) stopped
T02 >> 1463038296.82221889 Multipole moments (0.09247s) started
T02 << 1463038296.82995796 Multipole moments (0.10021s) stopped
T02 >> 1463038296.82998204 Normalize (0.07587s) started
T02 << 1463038296.83570194 Normalize (0.08159s) stopped
T02 >> 1463038296.83577394 Mix (4.63185s) started
T02 << 1463038297.21529198 Mix (5.01137s) stopped
T02 << 1463038297.21533608 Density (243.52651s) stopped
T02 >> 1463038297.21536398 Hamiltonian (585.59222s) started
T02 >> 1463038297.21538091 vbar (0.30257s) started
T02 << 1463038297.24124098 vbar (0.32843s) stopped
T02 >> 1463038297.24138904 XC 3D grid (332.50171s) started
T02 >> 1463038297.75091100 van der Waals (321.53290s) started
T02 >> 1463038297.85350299 semilocal (65.02408s) started
T02 << 1463038303.34511995 semilocal (70.51570s) stopped
T02 >> 1463038303.41896009 redistribute (33.03870s) started
T02 << 1463038304.31243491 redistribute (33.93217s) stopped
T02 >> 1463038304.31247592 libvdwxc nonlocal (221.33017s) started
T02 << 1463038322.58848190 libvdwxc nonlocal (239.60617s) stopped
T02 >> 1463038322.58854795 redistribute (33.93221s) started
T02 << 1463038324.57897902 redistribute (35.92264s) stopped
T02 << 1463038324.58002996 van der Waals (348.36202s) stopped
T02 << 1463038325.00493002 XC 3D grid (360.26525s) stopped
T02 >> 1463038325.00497007 Poisson (122.66611s) started
T02 << 1463038330.81330609 Poisson (128.47444s) stopped
T02 >> 1463038330.81341410 Hartree integrate/restrict (4.42417s) started
T02 << 1463038330.84847307 Hartree integrate/restrict (4.45923s) stopped
T02 >> 1463038330.84857392 Hartree integrate/restrict (4.45929s) started
T02 << 1463038331.18014908 Hartree integrate/restrict (4.79087s) stopped
T02 >> 1463038331.18028498 Atomic (47.32880s) started
T02 >> 1463038331.18232799 XC Correction (0.00040s) started
T02 << 1463038331.18234611 XC Correction (0.00042s) stopped
T02 << 1463038335.33952999 Atomic (51.48804s) stopped
T02 >> 1463038335.33960509 Communicate (78.36582s) started
T02 << 1463038341.99146605 Communicate (85.01768s) stopped
T02 << 1463038341.99149489 Hamiltonian (630.36835s) stopped
T02 >> 1463038341.99151492 LCAO eigensolver (937.49819s) started
T02 >> 1463038341.99152708 Potential matrix (20.11124s) started
T02 << 1463038343.42667007 Potential matrix (21.54638s) stopped
T02 >> 1463038343.42673707 DistributedAtomicCorrection (9.68847s) started
T02 << 1463038344.11933899 DistributedAtomicCorrection (10.38107s) stopped
T02 >> 1463038344.11938500 Distribute overlap matrix (91.31284s) started
T02 >> 1463038344.11940694 blocked summation (59.34291s) started
T02 << 1463038348.41529298 blocked summation (63.63879s) stopped
T02 >> 1463038348.42446303 Scalapack redistribute (31.83123s) started
T02 << 1463038350.61628509 Scalapack redistribute (34.02305s) stopped
T02 << 1463038350.61634111 Distribute overlap matrix (97.80979s) stopped
T02 >> 1463038350.62046003 Blacs Orbital Layouts (777.69296s) started
T02 >> 1463038350.62875009 General diagonalize (772.46758s) started
T02 << 1463038404.71989489 General diagonalize (826.55872s) stopped
T02 >> 1463038404.71994710 Redistribute coefs (0.05374s) started
T02 << 1463038404.72484398 Redistribute coefs (0.05863s) stopped
T02 >> 1463038404.72489190 Send coefs to domains (5.04925s) started
T02 << 1463038405.69847107 Send coefs to domains (6.02283s) stopped
T02 << 1463038405.69890094 Blacs Orbital Layouts (832.77140s) stopped
T02 >> 1463038405.69893503 Calculate projections (38.62659s) started
T02 << 1463038408.45675993 Calculate projections (41.38442s) stopped
T02 << 1463038408.45693398 LCAO eigensolver (1003.96361s) stopped
T02 >> 1463038409.83934307 Density (243.52652s) started
T02 >> 1463038409.83935809 Pseudo density (201.15117s) started
T02 >> 1463038409.84177303 Calculate density matrix (183.54963s) started
T02 << 1463038423.91372204 Calculate density matrix (197.62158s) stopped
T02 >> 1463038423.91377592 Construct density (17.34073s) started
T02 << 1463038425.24649692 Construct density (18.67345s) stopped
T02 >> 1463038425.26029801 Symmetrize density (0.00108s) started
T02 << 1463038425.26035810 Symmetrize density (0.00114s) stopped
T02 << 1463038425.26222610 Pseudo density (216.57403s) stopped
T02 >> 1463038425.26228309 Atomic density matrices (37.18114s) started
T02 << 1463038428.08904600 Atomic density matrices (40.00790s) stopped
T02 >> 1463038428.08907795 Multipole moments (0.10023s) started
T02 << 1463038428.09675789 Multipole moments (0.10791s) stopped
T02 >> 1463038428.09678102 Normalize (0.08164s) started
T02 << 1463038428.10248995 Normalize (0.08735s) stopped
T02 >> 1463038428.10253811 Mix (5.01141s) started
T02 << 1463038428.53121805 Mix (5.44009s) stopped
T02 << 1463038428.53124905 Density (262.21842s) stopped
T02 >> 1463038428.53127289 Hamiltonian (630.36836s) started
T02 >> 1463038428.53128791 vbar (0.32852s) started
T02 << 1463038428.55431104 vbar (0.35154s) stopped
T02 >> 1463038428.55451012 XC 3D grid (360.26528s) started
T02 >> 1463038429.01835108 van der Waals (348.36208s) started
T02 >> 1463038429.12212491 semilocal (70.51583s) started
T02 << 1463038434.52206397 semilocal (75.91577s) stopped
T02 >> 1463038434.59137201 redistribute (35.92271s) started
T02 << 1463038435.56153488 redistribute (36.89287s) stopped
T02 >> 1463038435.56157589 libvdwxc nonlocal (239.60622s) started
T02 << 1463038453.70300603 libvdwxc nonlocal (257.74765s) stopped
T02 >> 1463038453.70307708 redistribute (36.89290s) started
T02 << 1463038455.63472295 redistribute (38.82455s) stopped
T02 << 1463038455.63603401 van der Waals (374.97976s) stopped
T02 << 1463038456.06501007 XC 3D grid (387.77578s) stopped
T02 >> 1463038456.06504989 Poisson (128.47453s) started
T02 << 1463038460.42092490 Poisson (132.83041s) stopped
T02 >> 1463038460.42100596 Hartree integrate/restrict (4.79094s) started
T02 << 1463038460.45677209 Hartree integrate/restrict (4.82670s) stopped
T02 >> 1463038460.45682311 Hartree integrate/restrict (4.82674s) started
T02 << 1463038460.78555894 Hartree integrate/restrict (5.15547s) stopped
T02 >> 1463038460.78564692 Atomic (51.48806s) started
T02 >> 1463038460.78758407 XC Correction (0.00043s) started
T02 << 1463038460.78760004 XC Correction (0.00045s) stopped
T02 << 1463038464.94266796 Atomic (55.64508s) stopped
T02 >> 1463038464.94274306 Communicate (85.01770s) started
T02 << 1463038471.39370894 Communicate (91.46867s) stopped
T02 << 1463038471.39373708 Hamiltonian (673.23083s) stopped
T02 >> 1463038471.39375710 LCAO eigensolver (1003.96363s) started
T02 >> 1463038471.39376998 Potential matrix (21.54642s) started
T02 << 1463038472.83847308 Potential matrix (22.99112s) stopped
T02 >> 1463038472.83854198 DistributedAtomicCorrection (10.38110s) started
T02 << 1463038473.53402805 DistributedAtomicCorrection (11.07659s) stopped
T02 >> 1463038473.53407598 Distribute overlap matrix (97.80981s) started
T02 >> 1463038473.53409696 blocked summation (63.63882s) started
T02 << 1463038477.82186294 blocked summation (67.92659s) stopped
T02 >> 1463038477.83083606 Scalapack redistribute (34.02308s) started
T02 << 1463038480.02096009 Scalapack redistribute (36.21321s) stopped
T02 << 1463038480.02101994 Distribute overlap matrix (104.29675s) stopped
T02 >> 1463038480.02570510 Blacs Orbital Layouts (832.77142s) started
T02 >> 1463038480.03424811 General diagonalize (826.55877s) started
T02 << 1463038535.72977901 General diagonalize (882.25430s) stopped
T02 >> 1463038535.72982311 Redistribute coefs (0.05867s) started
T02 << 1463038535.73340011 Redistribute coefs (0.06225s) stopped
T02 >> 1463038535.73343897 Send coefs to domains (6.02286s) started
T02 << 1463038535.87775207 Send coefs to domains (6.16718s) stopped
T02 << 1463038535.87811208 Blacs Orbital Layouts (888.62382s) stopped
T02 >> 1463038535.87814593 Calculate projections (41.38447s) started
T02 << 1463038538.63312697 Calculate projections (44.13945s) stopped
T02 << 1463038538.63330197 LCAO eigensolver (1071.20317s) stopped
T02 << 1463038540.02124000 SCF-cycle (2028.85878s) stopped
T02 >> 1463038544.44528198 Force calculation (83.67620s) started
T02 >> 1463038544.44532108 LCAO forces (67.27268s) started
T02 >> 1463038544.44564795 Initial (0.00002s) started
T02 << 1463038544.44566011 Initial (0.00003s) stopped
T02 >> 1463038544.45135903 Get density matrix (36.82230s) started
T02 << 1463038553.59152508 Get density matrix (45.96247s) stopped
T02 >> 1463038553.59157300 Potential (9.67282s) started
T02 << 1463038563.30529499 Potential (19.38655s) stopped
T02 >> 1463038563.30535197 Get density matrix (45.96251s) started
T02 << 1463038591.08695102 Get density matrix (73.74411s) stopped
T02 >> 1463038591.08700800 Prepare TCI loop (2.23010s) started
T02 >> 1463038591.08743000 Get neighbors (1.88751s) started
T02 << 1463038593.24814892 Get neighbors (4.04823s) stopped
T02 >> 1463038593.24822211 broadcast dH (0.34194s) started
T02 << 1463038593.44829512 broadcast dH (0.54202s) stopped
T02 << 1463038593.44833803 Prepare TCI loop (4.59143s) stopped
T02 >> 1463038593.44835591 Not so complicated loop (5.89817s) started
T02 << 1463038599.44220591 Not so complicated loop (11.89202s) stopped
T02 >> 1463038599.54045296 Complicated loop (12.54601s) started
T02 << 1463038612.30985594 Complicated loop (25.31541s) stopped
T02 >> 1463038612.30999088 Wait for sum (0.00011s) started
T02 << 1463038612.31007409 Wait for sum (0.00019s) stopped
T02 << 1463038612.31008792 LCAO forces (135.13745s) stopped
T02 << 1463038629.42974091 Force calculation (168.66066s) stopped
T02 >> 1463038629.44635892 Initialization (221.44346s) started
T02 << 1463038629.44650197 Initialization (221.44360s) stopped
T02 >> 1463038629.44670105 Initialization (221.44362s) started
T02 << 1463038629.44681406 Initialization (221.44373s) stopped
T02 >> 1463038629.44693494 Initialization (221.44375s) started
T02 << 1463038629.44704390 Initialization (221.44386s) stopped
T02 >> 1463038649.76776695 Initialization (221.44388s) started
T02 >> 1463038649.86171508 Basic WFS set positions (0.15458s) started
T02 >> 1463038649.86174011 Redistribute (0.00016s) started
T02 << 1463038649.86187506 Redistribute (0.00029s) stopped
T02 << 1463038649.94076300 Basic WFS set positions (0.23363s) stopped
T02 >> 1463038649.94078803 Basis functions set positions (3.41108s) started
T02 << 1463038651.71243811 Basis functions set positions (5.18273s) stopped
T02 >> 1463038651.72074509 TCI: Calculate S, T, P (33.96410s) started
T02 << 1463038668.90019202 TCI: Calculate S, T, P (51.14355s) stopped
T02 >> 1463038668.90025902 blocked summation (30.84512s) started
T02 << 1463038684.67910910 blocked summation (46.62397s) stopped
T02 >> 1463038684.68856502 Scalapack redistribute (8.10772s) started
T02 << 1463038690.05885005 Scalapack redistribute (13.47801s) stopped
T02 >> 1463038690.05987310 blocked summation (46.62406s) started
T02 << 1463038691.05361104 blocked summation (47.61780s) stopped
T02 >> 1463038691.06293607 Scalapack redistribute (13.47806s) started
T02 << 1463038691.46703291 Scalapack redistribute (13.88216s) stopped
T02 >> 1463038691.46853590 Redistribute (0.00119s) started
T02 << 1463038691.46920800 Redistribute (0.00186s) stopped
T02 >> 1463038693.00013208 Redistribute (0.00188s) started
T02 << 1463038693.00069594 Redistribute (0.00244s) stopped
T02 >> 1463038693.01401496 LCAO WFS Initialize (134.79123s) started
T02 >> 1463038693.01411390 Density initialize from wavefunctions (14.21417s) started
T02 >> 1463038693.01703691 Calculate density matrix (9.78780s) started
T02 << 1463038702.97193599 Calculate density matrix (19.74270s) stopped
T02 >> 1463038702.97199297 Construct density (1.33583s) started
T02 << 1463038704.30624700 Construct density (2.67008s) stopped
T02 >> 1463038704.32090902 Symmetrize density (0.00008s) started
T02 << 1463038704.32096910 Symmetrize density (0.00014s) stopped
T02 << 1463038707.37610006 Density initialize from wavefunctions (28.57616s) stopped
T02 >> 1463038707.37633491 Hamiltonian (119.60142s) started
T02 >> 1463038707.37635207 vbar (0.04847s) started
T02 << 1463038707.39117193 vbar (0.06329s) stopped
T02 >> 1463038707.39125705 XC 3D grid (54.84411s) started
T02 >> 1463038707.94529009 van der Waals (53.04724s) started
T02 >> 1463038708.04533100 semilocal (10.96564s) started
T02 << 1463038713.47063994 semilocal (16.39095s) stopped
T02 >> 1463038713.54453993 redistribute (5.41627s) started
T02 << 1463038714.54124594 redistribute (6.41298s) stopped
T02 >> 1463038714.54132509 libvdwxc nonlocal (36.31851s) started
T02 << 1463038732.41010308 libvdwxc nonlocal (54.18729s) stopped
T02 >> 1463038732.41016698 redistribute (6.41303s) started
T02 << 1463038734.25587797 redistribute (8.25874s) stopped
T02 << 1463038734.25729609 van der Waals (79.35925s) stopped
T02 << 1463038734.64053392 XC 3D grid (82.09339s) stopped
T02 >> 1463038734.64057589 Poisson (42.49246s) started
T02 << 1463038745.28234696 Poisson (53.13423s) stopped
T02 >> 1463038745.28243494 Hartree integrate/restrict (0.77094s) started
T02 << 1463038745.32139993 Hartree integrate/restrict (0.80991s) stopped
T02 >> 1463038745.32152200 Hartree integrate/restrict (0.80999s) started
T02 << 1463038745.64448810 Hartree integrate/restrict (1.13296s) stopped
T02 >> 1463038745.64456511 Atomic (8.04583s) started
T02 >> 1463038745.64689302 XC Correction (0.00008s) started
T02 << 1463038745.64691591 XC Correction (0.00010s) stopped
T02 << 1463038753.50533605 Atomic (15.90660s) stopped
T02 >> 1463038753.50548196 Communicate (13.37724s) started
T02 << 1463038757.72672701 Communicate (17.59849s) stopped
T02 << 1463038757.72675991 Hamiltonian (169.95185s) stopped
T02 << 1463038757.72677398 LCAO WFS Initialize (199.50399s) stopped
T02 << 1463038757.73850989 Initialization (329.41462s) stopped
T02 >> 1463038757.76414609 SCF-cycle (2028.85880s) started
T02 >> 1463038757.76417899 LCAO eigensolver (1071.20319s) started
T02 >> 1463038757.76419091 Potential matrix (22.99116s) started
T02 << 1463038759.20363092 Potential matrix (24.43060s) stopped
T02 >> 1463038759.20370197 DistributedAtomicCorrection (11.07662s) started
T02 << 1463038759.95930600 DistributedAtomicCorrection (11.83223s) stopped
T02 >> 1463038759.95936799 Distribute overlap matrix (104.29676s) started
T02 >> 1463038759.95938993 blocked summation (67.92662s) started
T02 << 1463038764.18380499 blocked summation (72.15104s) stopped
T02 >> 1463038764.19304299 Scalapack redistribute (36.21324s) started
T02 << 1463038766.64592910 Scalapack redistribute (38.66613s) stopped
T02 << 1463038766.64600110 Distribute overlap matrix (110.98340s) stopped
T02 >> 1463038766.65038991 Blacs Orbital Layouts (888.62384s) started
T02 >> 1463038766.65880704 General diagonalize (882.25433s) started
T02 << 1463038825.16181588 General diagonalize (940.75734s) stopped
T02 >> 1463038825.16186690 Redistribute coefs (0.06228s) started
T02 << 1463038825.16615391 Redistribute coefs (0.06656s) stopped
T02 >> 1463038825.16620898 Send coefs to domains (6.16721s) started
T02 << 1463038825.27074599 Send coefs to domains (6.27174s) stopped
T02 << 1463038825.27119398 Blacs Orbital Layouts (947.24465s) stopped
T02 >> 1463038825.27122808 Calculate projections (44.13950s) started
T02 << 1463038828.03038907 Calculate projections (46.89866s) stopped
T02 << 1463038828.03083491 LCAO eigensolver (1141.46985s) stopped
T02 >> 1463038829.40516210 Density (262.21844s) started
T02 >> 1463038829.40517807 Pseudo density (216.57408s) started
T02 >> 1463038829.40839195 Calculate density matrix (197.62162s) started
T02 << 1463038843.46717191 Calculate density matrix (211.68040s) stopped
T02 >> 1463038843.46723795 Construct density (18.67350s) started
T02 << 1463038844.80427599 Construct density (20.01054s) stopped
T02 >> 1463038844.82125902 Symmetrize density (0.00116s) started
T02 << 1463038844.82132912 Symmetrize density (0.00123s) stopped
T02 << 1463038844.82370496 Pseudo density (231.99261s) stopped
T02 >> 1463038844.82377005 Atomic density matrices (40.00792s) started
T02 << 1463038847.73512411 Atomic density matrices (42.91928s) stopped
T02 >> 1463038847.73516607 Multipole moments (0.10793s) started
T02 << 1463038847.74379611 Multipole moments (0.11656s) stopped
T02 >> 1463038847.74382091 Normalize (0.08738s) started
T02 << 1463038847.75253892 Normalize (0.09610s) stopped
T02 >> 1463038847.75259495 Mix (5.44012s) started
T02 << 1463038848.08761907 Mix (5.77515s) stopped
T02 << 1463038848.08767605 Density (280.90095s) stopped
T02 >> 1463038848.08770394 Hamiltonian (673.23084s) started
T02 >> 1463038848.08771896 vbar (0.35166s) started
T02 << 1463038848.12870097 vbar (0.39264s) stopped
T02 >> 1463038848.12878799 XC 3D grid (387.77581s) started
T02 >> 1463038848.56374192 van der Waals (374.97983s) started
T02 >> 1463038848.67263198 semilocal (75.91587s) started
T02 << 1463038854.07481694 semilocal (81.31806s) stopped
T02 >> 1463038854.14584994 redistribute (38.82459s) started
T02 << 1463038855.11900806 redistribute (39.79775s) stopped
T02 >> 1463038855.11905694 libvdwxc nonlocal (257.74771s) started
T02 << 1463038873.83327389 libvdwxc nonlocal (276.46192s) stopped
T02 >> 1463038873.83334303 redistribute (39.79779s) started
T02 << 1463038875.48326993 redistribute (41.44771s) stopped
T02 << 1463038875.48530412 van der Waals (401.90139s) stopped
T02 << 1463038875.89812207 XC 3D grid (415.54515s) stopped
T02 >> 1463038875.89817095 Poisson (132.83046s) started
T02 << 1463038881.76439691 Poisson (138.69669s) stopped
T02 >> 1463038881.76449108 Hartree integrate/restrict (5.15551s) started
T02 << 1463038881.80589390 Hartree integrate/restrict (5.19691s) stopped
T02 >> 1463038881.80594397 Hartree integrate/restrict (5.19694s) started
T02 << 1463038882.13101196 Hartree integrate/restrict (5.52201s) stopped
T02 >> 1463038882.13109708 Atomic (55.64511s) started
T02 >> 1463038882.13373995 XC Correction (0.00047s) started
T02 << 1463038882.13376808 XC Correction (0.00049s) stopped
T02 << 1463038889.51014900 Atomic (63.02416s) stopped
T02 >> 1463038889.51027393 Communicate (91.46868s) started
T02 << 1463038893.62277508 Communicate (95.58118s) stopped
T02 << 1463038893.62280512 Hamiltonian (718.76594s) stopped
T02 >> 1463038893.62282991 LCAO eigensolver (1141.46987s) started
T02 >> 1463038893.62284303 Potential matrix (24.43064s) started
T02 << 1463038895.05221009 Potential matrix (25.86001s) stopped
T02 >> 1463038895.05231404 DistributedAtomicCorrection (11.83227s) started
T02 << 1463038895.78242898 DistributedAtomicCorrection (12.56238s) stopped
T02 >> 1463038895.78251290 Distribute overlap matrix (110.98341s) started
T02 >> 1463038895.78253794 blocked summation (72.15107s) started
T02 << 1463038900.04734492 blocked summation (76.41588s) stopped
T02 >> 1463038900.05637407 Scalapack redistribute (38.66616s) started
T02 << 1463038902.43706298 Scalapack redistribute (41.04685s) stopped
T02 << 1463038902.43715310 Distribute overlap matrix (117.63805s) stopped
T02 >> 1463038902.44156599 Blacs Orbital Layouts (947.24467s) started
T02 >> 1463038902.45018697 General diagonalize (940.75739s) started
T02 << 1463038954.71820807 General diagonalize (993.02541s) stopped
T02 >> 1463038954.71826005 Redistribute coefs (0.06661s) started
T02 << 1463038954.72209692 Redistribute coefs (0.07045s) stopped
T02 >> 1463038954.72216511 Send coefs to domains (6.27179s) started
T02 << 1463038955.55461001 Send coefs to domains (7.10424s) stopped
T02 << 1463038955.55503702 Blacs Orbital Layouts (1000.35814s) stopped
T02 >> 1463038955.55506897 Calculate projections (46.89872s) started
T02 << 1463038958.31529999 Calculate projections (49.65895s) stopped
T02 << 1463038958.31549406 LCAO eigensolver (1206.16253s) stopped
T02 >> 1463038959.69129300 Density (280.90096s) started
T02 >> 1463038959.69130898 Pseudo density (231.99266s) started
T02 >> 1463038959.69495296 Calculate density matrix (211.68044s) started
T02 << 1463038973.74787307 Calculate density matrix (225.73336s) stopped
T02 >> 1463038973.74794197 Construct density (20.01060s) started
T02 << 1463038975.08791590 Construct density (21.35058s) stopped
T02 >> 1463038975.10453892 Symmetrize density (0.00125s) started
T02 << 1463038975.10460806 Symmetrize density (0.00132s) stopped
T02 << 1463038975.10693693 Pseudo density (247.40829s) stopped
T02 >> 1463038975.10700488 Atomic density matrices (42.91931s) started
T02 << 1463038977.90759110 Atomic density matrices (45.71989s) stopped
T02 >> 1463038977.90762997 Multipole moments (0.11657s) started
T02 << 1463038977.91670799 Multipole moments (0.12565s) stopped
T02 >> 1463038977.91673303 Normalize (0.09614s) started
T02 << 1463038977.92406201 Normalize (0.10347s) stopped
T02 >> 1463038977.92410994 Mix (5.77520s) started
T02 << 1463038978.27852798 Mix (6.12962s) stopped
T02 << 1463038978.27856493 Density (299.48823s) stopped
T02 >> 1463038978.27859211 Hamiltonian (718.76595s) started
T02 >> 1463038978.27860808 vbar (0.39269s) started
T02 << 1463038978.30698800 vbar (0.42107s) stopped
T02 >> 1463038978.30705595 XC 3D grid (415.54518s) started
T02 >> 1463038978.76546001 van der Waals (401.90150s) started
T02 >> 1463038978.87644196 semilocal (81.31815s) started
T02 << 1463038984.21922112 semilocal (86.66093s) stopped
T02 >> 1463038984.29125905 redistribute (41.44782s) started
T02 << 1463038985.30974698 redistribute (42.46631s) stopped
T02 >> 1463038985.30979705 libvdwxc nonlocal (276.46198s) started
T02 << 1463039003.96989393 libvdwxc nonlocal (295.12207s) stopped
T02 >> 1463039003.96997404 redistribute (42.46634s) started
T02 << 1463039005.62987208 redistribute (44.12624s) stopped
T02 << 1463039005.63148308 van der Waals (428.76753s) stopped
T02 << 1463039006.03451800 XC 3D grid (443.27265s) stopped
T02 >> 1463039006.03456807 Poisson (138.69676s) started
T02 << 1463039011.85760307 Poisson (144.51979s) stopped
T02 >> 1463039011.85767198 Hartree integrate/restrict (5.52205s) started
T02 << 1463039011.90391397 Hartree integrate/restrict (5.56829s) stopped
T02 >> 1463039011.90396404 Hartree integrate/restrict (5.56832s) started
T02 << 1463039012.22290301 Hartree integrate/restrict (5.88726s) stopped
T02 >> 1463039012.22299695 Atomic (63.02419s) started
T02 >> 1463039012.22534800 XC Correction (0.00051s) started
T02 << 1463039012.22537398 XC Correction (0.00053s) stopped
T02 << 1463039018.76889992 Atomic (69.57009s) stopped
T02 >> 1463039018.76900005 Communicate (95.58120s) started
T02 << 1463039023.71575189 Communicate (100.52796s) stopped
T02 << 1463039023.71577907 Hamiltonian (764.20314s) stopped
T02 >> 1463039023.71580005 LCAO eigensolver (1206.16255s) started
T02 >> 1463039023.71581411 Potential matrix (25.86007s) started
T02 << 1463039025.15133405 Potential matrix (27.29559s) stopped
T02 >> 1463039025.15143394 DistributedAtomicCorrection (12.56243s) started
T02 << 1463039025.87529612 DistributedAtomicCorrection (13.28629s) stopped
T02 >> 1463039025.87536502 Distribute overlap matrix (117.63806s) started
T02 >> 1463039025.87538910 blocked summation (76.41592s) started
T02 << 1463039030.14739609 blocked summation (80.68792s) stopped
T02 >> 1463039030.15630198 Scalapack redistribute (41.04689s) started
T02 << 1463039032.38451099 Scalapack redistribute (43.27510s) stopped
T02 << 1463039032.38464594 Distribute overlap matrix (124.14734s) stopped
T02 >> 1463039032.38962698 Blacs Orbital Layouts (1000.35816s) started
T02 >> 1463039032.39786792 General diagonalize (993.02545s) started
T02 << 1463039088.88387394 General diagonalize (1049.51145s) stopped
T02 >> 1463039088.88392711 Redistribute coefs (0.07050s) started
T02 << 1463039088.88782096 Redistribute coefs (0.07440s) stopped
T02 >> 1463039088.88786602 Send coefs to domains (7.10429s) started
T02 << 1463039088.99264002 Send coefs to domains (7.20907s) stopped
T02 << 1463039088.99293590 Blacs Orbital Layouts (1056.96147s) stopped
T02 >> 1463039088.99296594 Calculate projections (49.65901s) started
T02 << 1463039091.75202990 Calculate projections (52.41808s) stopped
T02 << 1463039091.75223899 LCAO eigensolver (1274.19899s) stopped
T02 >> 1463039093.12472701 Density (299.48825s) started
T02 >> 1463039093.12474298 Pseudo density (247.40834s) started
T02 >> 1463039093.12796402 Calculate density matrix (225.73341s) started
T02 << 1463039108.28739691 Calculate density matrix (240.89284s) stopped
T02 >> 1463039108.28746700 Construct density (21.35064s) started
T02 << 1463039109.62524796 Construct density (22.68842s) stopped
T02 >> 1463039109.64193702 Symmetrize density (0.00134s) started
T02 << 1463039109.64200592 Symmetrize density (0.00141s) stopped
T02 << 1463039109.64432597 Pseudo density (263.92792s) stopped
T02 >> 1463039109.64439201 Atomic density matrices (45.71992s) started
T02 << 1463039112.53086591 Atomic density matrices (48.60640s) stopped
T02 >> 1463039112.53090596 Multipole moments (0.12567s) started
T02 << 1463039112.53955889 Multipole moments (0.13432s) stopped
T02 >> 1463039112.53958297 Normalize (0.10351s) started
T02 << 1463039112.54832602 Normalize (0.11225s) stopped
T02 >> 1463039112.54837799 Mix (6.12966s) started
T02 << 1463039112.92249489 Mix (6.50378s) stopped
T02 << 1463039112.92252994 Density (319.28605s) stopped
T02 >> 1463039112.92255592 Hamiltonian (764.20315s) started
T02 >> 1463039112.92257094 vbar (0.42110s) started
T02 << 1463039112.95830488 vbar (0.45684s) stopped
T02 >> 1463039112.95840812 XC 3D grid (443.27268s) started
T02 >> 1463039113.40351892 van der Waals (428.76758s) started
T02 >> 1463039113.51122689 semilocal (86.66102s) started
T02 << 1463039118.86732006 semilocal (92.01712s) stopped
T02 >> 1463039118.93578792 redistribute (44.12632s) started
T02 << 1463039119.94035792 redistribute (45.13089s) stopped
T02 >> 1463039119.94041800 libvdwxc nonlocal (295.12213s) started
T02 << 1463039138.70536900 libvdwxc nonlocal (313.88709s) stopped
T02 >> 1463039138.70544291 redistribute (45.13093s) started
T02 << 1463039140.27511597 redistribute (46.70060s) stopped
T02 << 1463039140.27697706 van der Waals (455.64104s) stopped
T02 << 1463039140.67923903 XC 3D grid (470.99351s) stopped
T02 >> 1463039140.67929101 Poisson (144.51985s) started
T02 << 1463039146.45983005 Poisson (150.30038s) stopped
T02 >> 1463039146.45992899 Hartree integrate/restrict (5.88730s) started
T02 << 1463039146.50235701 Hartree integrate/restrict (5.92973s) stopped
T02 >> 1463039146.50240898 Hartree integrate/restrict (5.92976s) started
T02 << 1463039146.82602906 Hartree integrate/restrict (6.25338s) stopped
T02 >> 1463039146.82611394 Atomic (69.57011s) started
T02 >> 1463039146.82837892 XC Correction (0.00055s) started
T02 << 1463039146.82840395 XC Correction (0.00057s) stopped
T02 << 1463039152.69943500 Atomic (75.44344s) stopped
T02 >> 1463039152.69953609 Communicate (100.52797s) started
T02 << 1463039157.99464893 Communicate (105.82309s) stopped
T02 << 1463039157.99468398 Hamiltonian (809.27528s) stopped
T02 >> 1463039157.99470997 LCAO eigensolver (1274.19901s) started
T02 >> 1463039157.99472308 Potential matrix (27.29565s) started
T02 << 1463039159.42584705 Potential matrix (28.72677s) stopped
T02 >> 1463039159.42594790 DistributedAtomicCorrection (13.28633s) started
T02 << 1463039160.16500306 DistributedAtomicCorrection (14.02538s) stopped
T02 >> 1463039160.16507292 Distribute overlap matrix (124.14736s) started
T02 >> 1463039160.16509795 blocked summation (80.68796s) started
T02 << 1463039164.43428612 blocked summation (84.95715s) stopped
T02 >> 1463039164.44405890 Scalapack redistribute (43.27516s) started
T02 << 1463039166.73423100 Scalapack redistribute (45.56533s) stopped
T02 << 1463039166.73431611 Distribute overlap matrix (130.71660s) stopped
T02 >> 1463039166.73880100 Blacs Orbital Layouts (1056.96149s) started
T02 >> 1463039166.74713707 General diagonalize (1049.51150s) started
T02 << 1463039220.48303199 General diagonalize (1103.24739s) stopped
T02 >> 1463039220.48308206 Redistribute coefs (0.07443s) started
T02 << 1463039220.48708892 Redistribute coefs (0.07844s) stopped
T02 >> 1463039220.48713493 Send coefs to domains (7.20911s) started
T02 << 1463039220.64561105 Send coefs to domains (7.36759s) stopped
T02 << 1463039220.64599299 Blacs Orbital Layouts (1110.86868s) stopped
T02 >> 1463039220.64605093 Calculate projections (52.41814s) started
T02 << 1463039223.40699100 Calculate projections (55.17908s) stopped
T02 << 1463039223.40719104 LCAO eigensolver (1339.61149s) stopped
T02 >> 1463039224.78325891 Density (319.28606s) started
T02 >> 1463039224.78327394 Pseudo density (263.92798s) started
T02 >> 1463039224.78621697 Calculate density matrix (240.89288s) started
T02 << 1463039239.46480894 Calculate density matrix (255.57148s) stopped
T02 >> 1463039239.46488309 Construct density (22.68848s) started
T02 << 1463039240.80530095 Construct density (24.02890s) stopped
T02 >> 1463039240.82146811 Symmetrize density (0.00143s) started
T02 << 1463039240.82153606 Symmetrize density (0.00150s) stopped
T02 << 1463039240.82386088 Pseudo density (279.96856s) stopped
T02 >> 1463039240.82392907 Atomic density matrices (48.60643s) started
T02 << 1463039243.60444188 Atomic density matrices (51.38694s) stopped
T02 >> 1463039243.60448003 Multipole moments (0.13434s) started
T02 << 1463039243.61244202 Multipole moments (0.14230s) stopped
T02 >> 1463039243.61246610 Normalize (0.11229s) started
T02 << 1463039243.61979795 Normalize (0.11962s) stopped
T02 >> 1463039243.61984992 Mix (6.50381s) started
T02 << 1463039244.03914499 Mix (6.92310s) stopped
T02 << 1463039244.03920102 Density (338.54200s) stopped
T02 >> 1463039244.03922796 Hamiltonian (809.27529s) started
T02 >> 1463039244.03924298 vbar (0.45690s) started
T02 << 1463039244.06103396 vbar (0.47869s) stopped
T02 >> 1463039244.06111908 XC 3D grid (470.99355s) started
T02 >> 1463039244.64513206 van der Waals (455.64110s) started
T02 >> 1463039244.75053096 semilocal (92.01720s) started
T02 << 1463039250.09926891 semilocal (97.36594s) stopped
T02 >> 1463039250.16988897 redistribute (46.70067s) started
T02 << 1463039251.16066194 redistribute (47.69144s) stopped
T02 >> 1463039251.16072011 libvdwxc nonlocal (313.88714s) started
T02 << 1463039270.17603111 libvdwxc nonlocal (332.90245s) stopped
T02 >> 1463039270.17609811 redistribute (47.69148s) started
T02 << 1463039271.79337406 redistribute (49.30876s) stopped
T02 << 1463039271.79485989 van der Waals (482.79083s) stopped
T02 << 1463039272.20721412 XC 3D grid (499.13965s) stopped
T02 >> 1463039272.20726895 Poisson (150.30046s) started
T02 << 1463039276.65552306 Poisson (154.74871s) stopped
T02 >> 1463039276.65559101 Hartree integrate/restrict (6.25342s) started
T02 << 1463039276.70160604 Hartree integrate/restrict (6.29944s) stopped
T02 >> 1463039276.70167089 Hartree integrate/restrict (6.29948s) started
T02 << 1463039277.03000689 Hartree integrate/restrict (6.62782s) stopped
T02 >> 1463039277.03009295 Atomic (75.44346s) started
T02 >> 1463039277.03239393 XC Correction (0.00059s) started
T02 << 1463039277.03241611 XC Correction (0.00061s) stopped
T02 << 1463039282.70100808 Atomic (81.11438s) stopped
T02 >> 1463039282.70110297 Communicate (105.82311s) started
T02 << 1463039288.02182007 Communicate (111.14383s) stopped
T02 << 1463039288.02185106 Hamiltonian (853.25791s) stopped
T02 >> 1463039288.02187395 LCAO eigensolver (1339.61151s) started
T02 >> 1463039288.02188706 Potential matrix (28.72683s) started
T02 << 1463039289.45984602 Potential matrix (30.16479s) stopped
T02 >> 1463039289.45993304 DistributedAtomicCorrection (14.02542s) started
T02 << 1463039290.20963097 DistributedAtomicCorrection (14.77512s) stopped
T02 >> 1463039290.20969796 Distribute overlap matrix (130.71661s) started
T02 >> 1463039290.20972204 blocked summation (84.95719s) started
T02 << 1463039294.51866603 blocked summation (89.26613s) stopped
T02 >> 1463039294.52766895 Scalapack redistribute (45.56537s) started
T02 << 1463039296.75447202 Scalapack redistribute (47.79217s) stopped
T02 << 1463039296.75459599 Distribute overlap matrix (137.26151s) stopped
T02 >> 1463039296.75884199 Blacs Orbital Layouts (1110.86870s) started
T02 >> 1463039296.76717710 General diagonalize (1103.24743s) started
T02 << 1463039351.17938209 General diagonalize (1157.65964s) stopped
T02 >> 1463039351.17943406 Redistribute coefs (0.07847s) started
T02 << 1463039351.18321300 Redistribute coefs (0.08225s) stopped
T02 >> 1463039351.18326211 Send coefs to domains (7.36764s) started
T02 << 1463039351.27403307 Send coefs to domains (7.45841s) stopped
T02 << 1463039351.27435493 Blacs Orbital Layouts (1165.38421s) stopped
T02 >> 1463039351.27441812 Calculate projections (55.17914s) started
T02 << 1463039354.03509498 Calculate projections (57.93982s) stopped
T02 << 1463039354.03529096 LCAO eigensolver (1405.62492s) stopped
T02 >> 1463039355.41105390 Density (338.54202s) started
T02 >> 1463039355.41106892 Pseudo density (279.96862s) started
T02 >> 1463039355.41402793 Calculate density matrix (255.57152s) started
T02 << 1463039369.48732805 Calculate density matrix (269.64482s) stopped
T02 >> 1463039369.48740792 Construct density (24.02896s) started
T02 << 1463039370.82804394 Construct density (25.36959s) stopped
T02 >> 1463039370.84409595 Symmetrize density (0.00151s) started
T02 << 1463039370.84416509 Symmetrize density (0.00158s) stopped
T02 << 1463039370.84648895 Pseudo density (295.40404s) stopped
T02 >> 1463039370.84655595 Atomic density matrices (51.38697s) started
T02 << 1463039373.66824007 Atomic density matrices (54.20865s) stopped
T02 >> 1463039373.66827893 Multipole moments (0.14231s) started
T02 << 1463039373.67751694 Multipole moments (0.15155s) stopped
T02 >> 1463039373.67754197 Normalize (0.11966s) started
T02 << 1463039373.68493605 Normalize (0.12705s) stopped
T02 >> 1463039373.68500209 Mix (6.92316s) started
T02 << 1463039374.11405993 Mix (7.35222s) stopped
T02 << 1463039374.11412191 Density (357.24508s) stopped
T02 >> 1463039374.11415195 Hamiltonian (853.25793s) started
T02 >> 1463039374.11416793 vbar (0.47873s) started
T02 << 1463039374.15402699 vbar (0.51859s) stopped
T02 >> 1463039374.15416598 XC 3D grid (499.13969s) started
T02 >> 1463039374.66561508 van der Waals (482.79092s) started
T02 >> 1463039374.77369189 semilocal (97.36607s) started
T02 << 1463039380.15963411 semilocal (102.75201s) stopped
T02 >> 1463039380.22966909 redistribute (49.30888s) started
T02 << 1463039381.22647190 redistribute (50.30568s) stopped
T02 >> 1463039381.22652793 libvdwxc nonlocal (332.90250s) started
T02 << 1463039400.32418299 libvdwxc nonlocal (352.00016s) stopped
T02 >> 1463039400.32425594 redistribute (50.30572s) started
T02 << 1463039401.95408392 redistribute (51.93555s) stopped
T02 << 1463039401.95619106 van der Waals (510.08149s) stopped
T02 << 1463039402.36429095 XC 3D grid (527.34982s) stopped
T02 >> 1463039402.36434102 Poisson (154.74876s) started
T02 << 1463039406.81116509 Poisson (159.19559s) stopped
T02 >> 1463039406.81124592 Hartree integrate/restrict (6.62785s) started
T02 << 1463039406.85275006 Hartree integrate/restrict (6.66936s) stopped
T02 >> 1463039406.85282898 Hartree integrate/restrict (6.66941s) started
T02 << 1463039407.19213390 Hartree integrate/restrict (7.00872s) stopped
T02 >> 1463039407.19221807 Atomic (81.11440s) started
T02 >> 1463039407.19444990 XC Correction (0.00062s) started
T02 << 1463039407.19447207 XC Correction (0.00064s) stopped
T02 << 1463039412.86887097 Atomic (86.79105s) stopped
T02 >> 1463039412.86896896 Communicate (111.14385s) started
T02 << 1463039418.08723211 Communicate (116.36211s) stopped
T02 << 1463039418.08725905 Hamiltonian (897.23103s) stopped
T02 >> 1463039418.08728099 LCAO eigensolver (1405.62494s) started
T02 >> 1463039418.08729410 Potential matrix (30.16484s) started
T02 << 1463039419.52341008 Potential matrix (31.60095s) stopped
T02 >> 1463039419.52349591 DistributedAtomicCorrection (14.77517s) started
T02 << 1463039420.25679302 DistributedAtomicCorrection (15.50847s) stopped
T02 >> 1463039420.25685406 Distribute overlap matrix (137.26153s) started
T02 >> 1463039420.25687790 blocked summation (89.26617s) started
T02 << 1463039424.50132799 blocked summation (93.51062s) stopped
T02 >> 1463039424.51085496 Scalapack redistribute (47.79224s) started
T02 << 1463039426.80006194 Scalapack redistribute (50.08145s) stopped
T02 << 1463039426.80018091 Distribute overlap matrix (143.80485s) stopped
T02 >> 1463039426.80460811 Blacs Orbital Layouts (1165.38423s) started
T02 >> 1463039426.81254792 General diagonalize (1157.65968s) started
T02 << 1463039482.32020593 General diagonalize (1213.16734s) stopped
T02 >> 1463039482.32025909 Redistribute coefs (0.08229s) started
T02 << 1463039482.32416296 Redistribute coefs (0.08620s) stopped
T02 >> 1463039482.32420897 Send coefs to domains (7.45845s) started
T02 << 1463039482.66760111 Send coefs to domains (7.80185s) stopped
T02 << 1463039482.66786003 Blacs Orbital Layouts (1221.24749s) stopped
T02 >> 1463039482.66790700 Calculate projections (57.93988s) started
T02 << 1463039485.42965794 Calculate projections (60.70163s) stopped
T02 << 1463039485.42998791 LCAO eigensolver (1472.96765s) stopped
T02 << 1463039486.77546406 SCF-cycle (2757.87012s) stopped
T02 >> 1463039491.61732602 Force calculation (168.66068s) started
T02 >> 1463039491.61738396 LCAO forces (135.13746s) started
T02 >> 1463039491.61772394 Initial (0.00004s) started
T02 << 1463039491.61773491 Initial (0.00005s) stopped
T02 >> 1463039491.62386203 Get density matrix (73.74414s) started
T02 << 1463039500.76605296 Get density matrix (82.88633s) stopped
T02 >> 1463039500.76610708 Potential (19.38659s) started
T02 << 1463039510.51487803 Potential (29.13536s) stopped
T02 >> 1463039510.51494098 Get density matrix (82.88637s) started
T02 << 1463039538.26546192 Get density matrix (110.63689s) stopped
T02 >> 1463039538.26552200 Prepare TCI loop (4.59144s) started
T02 >> 1463039538.26597905 Get neighbors (4.04829s) started
T02 << 1463039540.28909993 Get neighbors (6.07141s) stopped
T02 >> 1463039540.28944111 broadcast dH (0.54204s) started
T02 << 1463039540.52222705 broadcast dH (0.77483s) stopped
T02 << 1463039540.52226901 Prepare TCI loop (6.84819s) stopped
T02 >> 1463039540.52228808 Not so complicated loop (11.89206s) started
T02 << 1463039546.72246408 Not so complicated loop (18.09223s) stopped
T02 >> 1463039546.84360790 Complicated loop (25.31545s) started
T02 << 1463039559.98755193 Complicated loop (38.45940s) stopped
T02 >> 1463039559.99582505 Wait for sum (0.00020s) started
T02 << 1463039559.99590993 Wait for sum (0.00029s) stopped
T02 << 1463039559.99592400 LCAO forces (203.51600s) stopped
T02 << 1463039577.68879604 Force calculation (254.73215s) stopped
T02 >> 1463039577.70544791 Initialization (329.41463s) started
T02 << 1463039577.70560288 Initialization (329.41479s) stopped
T02 >> 1463039577.70583010 Initialization (329.41481s) started
T02 << 1463039577.70595407 Initialization (329.41493s) stopped
T02 >> 1463039577.70608211 Initialization (329.41495s) started
T02 << 1463039577.70620394 Initialization (329.41507s) stopped
T02 >> 1463039598.14429307 Initialization (329.41509s) started
T02 >> 1463039598.16194510 Basic WFS set positions (0.23365s) started
T02 >> 1463039598.16196990 Redistribute (0.00030s) started
T02 << 1463039598.16210508 Redistribute (0.00044s) stopped
T02 << 1463039598.24656010 Basic WFS set positions (0.31826s) stopped
T02 >> 1463039598.24658990 Basis functions set positions (5.18275s) started
T02 << 1463039600.10676694 Basis functions set positions (7.04293s) stopped
T02 >> 1463039600.10770893 TCI: Calculate S, T, P (51.14358s) started
T02 << 1463039617.78339410 TCI: Calculate S, T, P (68.81927s) stopped
T02 >> 1463039617.78346705 blocked summation (47.61789s) started
T02 << 1463039634.66343689 blocked summation (64.49786s) stopped
T02 >> 1463039634.67331910 Scalapack redistribute (13.88219s) started
T02 << 1463039639.01212597 Scalapack redistribute (18.22100s) stopped
T02 >> 1463039639.01320291 blocked summation (64.49790s) started
T02 << 1463039640.02964091 blocked summation (65.51434s) stopped
T02 >> 1463039640.03892803 Scalapack redistribute (18.22105s) started
T02 << 1463039640.33021212 Scalapack redistribute (18.51234s) stopped
T02 >> 1463039640.33216596 Redistribute (0.00246s) started
T02 << 1463039640.33286905 Redistribute (0.00316s) stopped
T02 >> 1463039641.90306211 Redistribute (0.00318s) started
T02 << 1463039641.90370798 Redistribute (0.00383s) stopped
T02 >> 1463039641.92126393 LCAO WFS Initialize (199.50400s) started
T02 >> 1463039641.92130899 Density initialize from wavefunctions (28.57621s) started
T02 >> 1463039641.92533207 Calculate density matrix (19.74274s) started
T02 << 1463039652.94234610 Calculate density matrix (30.75976s) stopped
T02 >> 1463039652.94241810 Construct density (2.67014s) started
T02 << 1463039654.28074503 Construct density (4.00846s) stopped
T02 >> 1463039654.29744506 Symmetrize density (0.00016s) started
T02 << 1463039654.29753208 Symmetrize density (0.00025s) stopped
T02 << 1463039657.40685511 Density initialize from wavefunctions (44.06176s) stopped
T02 >> 1463039657.40726709 Hamiltonian (169.95186s) started
T02 >> 1463039657.40728688 vbar (0.06334s) started
T02 << 1463039657.44184589 vbar (0.09790s) stopped
T02 >> 1463039657.44203591 XC 3D grid (82.09342s) started
T02 >> 1463039657.89677501 van der Waals (79.35932s) started
T02 >> 1463039658.00162601 semilocal (16.39104s) started
T02 << 1463039663.43270206 semilocal (21.82212s) stopped
T02 >> 1463039663.50131512 redistribute (8.25883s) started
T02 << 1463039664.42491698 redistribute (9.18243s) stopped
T02 >> 1463039664.42496705 libvdwxc nonlocal (54.18734s) started
T02 << 1463039683.19526291 libvdwxc nonlocal (72.95763s) stopped
T02 >> 1463039683.19534898 redistribute (9.18247s) started
T02 << 1463039684.70863605 redistribute (10.69576s) stopped
T02 << 1463039684.71020389 van der Waals (106.17275s) stopped
T02 << 1463039685.13225198 XC 3D grid (109.78364s) stopped
T02 >> 1463039685.13230991 Poisson (53.13430s) started
T02 << 1463039695.87950706 Poisson (63.88150s) stopped
T02 >> 1463039695.87959695 Hartree integrate/restrict (1.13299s) started
T02 << 1463039695.92550993 Hartree integrate/restrict (1.17890s) stopped
T02 >> 1463039695.92560196 Hartree integrate/restrict (1.17897s) started
T02 << 1463039696.25456309 Hartree integrate/restrict (1.50793s) stopped
T02 >> 1463039696.25465202 Atomic (15.90662s) started
T02 >> 1463039696.25754094 XC Correction (0.00011s) started
T02 << 1463039696.25756598 XC Correction (0.00014s) stopped
T02 << 1463039702.99627995 Atomic (22.64825s) stopped
T02 >> 1463039702.99649405 Communicate (17.59851s) started
T02 << 1463039707.84407806 Communicate (22.44609s) stopped
T02 << 1463039707.84410501 Hamiltonian (220.38870s) stopped
T02 << 1463039707.84411812 LCAO WFS Initialize (265.42686s) stopped
T02 << 1463039707.85605597 Initialization (439.12685s) stopped
T02 >> 1463039707.88324594 SCF-cycle (2757.87013s) started
T02 >> 1463039707.88328505 LCAO eigensolver (1472.96767s) started
T02 >> 1463039707.88329792 Potential matrix (31.60100s) started
T02 << 1463039709.32100511 Potential matrix (33.03871s) stopped
T02 >> 1463039709.32110906 DistributedAtomicCorrection (15.50851s) started
T02 << 1463039710.05275202 DistributedAtomicCorrection (16.24015s) stopped
T02 >> 1463039710.05282903 Distribute overlap matrix (143.80487s) started
T02 >> 1463039710.05285311 blocked summation (93.51066s) started
T02 << 1463039714.35283089 blocked summation (97.81064s) stopped
T02 >> 1463039714.36281204 Scalapack redistribute (50.08151s) started
T02 << 1463039716.85957289 Scalapack redistribute (52.57827s) stopped
T02 << 1463039716.85967302 Distribute overlap matrix (150.61171s) stopped
T02 >> 1463039716.86424303 Blacs Orbital Layouts (1221.24750s) started
T02 >> 1463039716.87289310 General diagonalize (1213.16738s) started
T02 << 1463039771.60270905 General diagonalize (1267.89720s) stopped
T02 >> 1463039771.60275197 Redistribute coefs (0.08623s) started
T02 << 1463039771.60618091 Redistribute coefs (0.08966s) stopped
T02 >> 1463039771.60622096 Send coefs to domains (7.80189s) started
T02 << 1463039771.72158408 Send coefs to domains (7.91726s) stopped
T02 << 1463039771.72232509 Blacs Orbital Layouts (1276.10559s) stopped
T02 >> 1463039771.72235298 Calculate projections (60.70167s) started
T02 << 1463039774.48293996 Calculate projections (63.46226s) stopped
T02 << 1463039774.48336291 LCAO eigensolver (1539.56775s) stopped
T02 >> 1463039775.85749412 Density (357.24510s) started
T02 >> 1463039775.85750890 Pseudo density (295.40409s) started
T02 >> 1463039775.85952401 Calculate density matrix (269.64488s) started
T02 << 1463039789.88548493 Calculate density matrix (283.67084s) stopped
T02 >> 1463039789.88557601 Construct density (25.36965s) started
T02 << 1463039791.21780205 Construct density (26.70188s) stopped
T02 >> 1463039791.23194695 Symmetrize density (0.00160s) started
T02 << 1463039791.23200989 Symmetrize density (0.00166s) stopped
T02 << 1463039791.23399091 Pseudo density (310.78057s) stopped
T02 >> 1463039791.23404503 Atomic density matrices (54.20868s) started
T02 << 1463039794.14323592 Atomic density matrices (57.11787s) stopped
T02 >> 1463039794.14327192 Multipole moments (0.15157s) started
T02 << 1463039794.15212488 Multipole moments (0.16042s) stopped
T02 >> 1463039794.15214896 Normalize (0.12710s) started
T02 << 1463039794.15785003 Normalize (0.13280s) stopped
T02 >> 1463039794.15792394 Mix (7.35228s) started
T02 << 1463039794.45711589 Mix (7.65147s) stopped
T02 << 1463039794.45720196 Density (375.84481s) stopped
T02 >> 1463039794.45724010 Hamiltonian (897.23105s) started
T02 >> 1463039794.45725799 vbar (0.51867s) started
T02 << 1463039794.48447299 vbar (0.54588s) stopped
T02 >> 1463039794.48455596 XC 3D grid (527.34986s) started
T02 >> 1463039795.03256607 van der Waals (510.08162s) started
T02 >> 1463039795.13574004 semilocal (102.75212s) started
T02 << 1463039800.60850906 semilocal (108.22489s) stopped
T02 >> 1463039800.67893696 redistribute (51.93564s) started
T02 << 1463039801.57307196 redistribute (52.82978s) stopped
T02 >> 1463039801.57312107 libvdwxc nonlocal (352.00021s) started
T02 << 1463039819.96166706 libvdwxc nonlocal (370.38876s) stopped
T02 >> 1463039819.96171904 redistribute (52.82981s) started
T02 << 1463039821.49510503 redistribute (54.36320s) stopped
T02 << 1463039821.49666405 van der Waals (536.54571s) stopped
T02 << 1463039821.92005610 XC 3D grid (554.78536s) stopped
T02 >> 1463039821.92010689 Poisson (159.19565s) started
T02 << 1463039827.70084190 Poisson (164.97638s) stopped
T02 >> 1463039827.70095396 Hartree integrate/restrict (7.00875s) started
T02 << 1463039827.74050093 Hartree integrate/restrict (7.04830s) stopped
T02 >> 1463039827.74059200 Hartree integrate/restrict (7.04836s) started
T02 << 1463039828.06142592 Hartree integrate/restrict (7.36920s) stopped
T02 >> 1463039828.06152201 Atomic (86.79108s) started
T02 >> 1463039828.06432390 XC Correction (0.00066s) started
T02 << 1463039828.06434608 XC Correction (0.00068s) stopped
T02 << 1463039834.17394400 Atomic (92.90350s) stopped
T02 >> 1463039834.17407489 Communicate (116.36213s) started
T02 << 1463039838.96582103 Communicate (121.15387s) stopped
T02 << 1463039838.96585107 Hamiltonian (941.73966s) stopped
T02 >> 1463039838.96587491 LCAO eigensolver (1539.56777s) started
T02 >> 1463039838.96588802 Potential matrix (33.03877s) started
T02 << 1463039840.40561509 Potential matrix (34.47849s) stopped
T02 >> 1463039840.40570688 DistributedAtomicCorrection (16.24020s) started
T02 << 1463039841.13620210 DistributedAtomicCorrection (16.97069s) stopped
T02 >> 1463039841.13627791 Distribute overlap matrix (150.61172s) started
T02 >> 1463039841.13630199 blocked summation (97.81067s) started
T02 << 1463039845.32259989 blocked summation (101.99697s) stopped
T02 >> 1463039845.33269095 Scalapack redistribute (52.57831s) started
T02 << 1463039847.72237301 Scalapack redistribute (54.96800s) stopped
T02 << 1463039847.72249389 Distribute overlap matrix (157.19794s) stopped
T02 >> 1463039847.72699594 Blacs Orbital Layouts (1276.10561s) started
T02 >> 1463039847.73515892 General diagonalize (1267.89723s) started
T02 << 1463039901.23193192 General diagonalize (1321.39401s) stopped
T02 >> 1463039901.23198390 Redistribute coefs (0.08969s) started
T02 << 1463039901.23573709 Redistribute coefs (0.09345s) stopped
T02 >> 1463039901.23578191 Send coefs to domains (7.91733s) started
T02 << 1463039902.10229111 Send coefs to domains (8.78384s) stopped
T02 << 1463039902.10268688 Blacs Orbital Layouts (1330.48130s) stopped
T02 >> 1463039902.10274911 Calculate projections (63.46231s) started
T02 << 1463039904.86183000 Calculate projections (66.22139s) stopped
T02 << 1463039904.86217308 LCAO eigensolver (1605.46406s) stopped
T02 >> 1463039906.22538590 Density (375.84482s) started
T02 >> 1463039906.22540092 Pseudo density (310.78062s) started
T02 >> 1463039906.22818089 Calculate density matrix (283.67090s) started
T02 << 1463039920.30578589 Calculate density matrix (297.74851s) stopped
T02 >> 1463039920.30585599 Construct density (26.70193s) started
T02 << 1463039921.63225102 Construct density (28.02833s) stopped
T02 >> 1463039921.64766693 Symmetrize density (0.00168s) started
T02 << 1463039921.64774299 Symmetrize density (0.00176s) stopped
T02 << 1463039921.64980888 Pseudo density (326.20503s) stopped
T02 >> 1463039921.64987612 Atomic density matrices (57.11790s) started
T02 << 1463039924.54182196 Atomic density matrices (60.00985s) stopped
T02 >> 1463039924.54186392 Multipole moments (0.16044s) started
T02 << 1463039924.55051208 Multipole moments (0.16909s) stopped
T02 >> 1463039924.55053711 Normalize (0.13286s) started
T02 << 1463039924.55697989 Normalize (0.13930s) stopped
T02 >> 1463039924.55702591 Mix (7.65155s) started
T02 << 1463039924.92212892 Mix (8.01666s) stopped
T02 << 1463039924.92218494 Density (394.54162s) stopped
T02 >> 1463039924.92221403 Hamiltonian (941.73967s) started
T02 >> 1463039924.92223001 vbar (0.54593s) started
T02 << 1463039924.94731903 vbar (0.57102s) stopped
T02 >> 1463039924.94754601 XC 3D grid (554.78540s) started
T02 >> 1463039925.43844295 van der Waals (536.54580s) started
T02 >> 1463039925.54118896 semilocal (108.22497s) started
T02 << 1463039931.01652408 semilocal (113.70030s) stopped
T02 >> 1463039931.08605099 redistribute (54.36326s) started
T02 << 1463039931.97246099 redistribute (55.24967s) stopped
T02 >> 1463039931.97252297 libvdwxc nonlocal (370.38880s) started
T02 << 1463039950.31068993 libvdwxc nonlocal (388.72697s) stopped
T02 >> 1463039950.31076002 redistribute (55.24970s) started
T02 << 1463039951.83584595 redistribute (56.77479s) stopped
T02 << 1463039951.83777905 van der Waals (562.94514s) stopped
T02 << 1463039952.25666904 XC 3D grid (582.09452s) stopped
T02 >> 1463039952.25671697 Poisson (164.97647s) started
T02 << 1463039958.00661302 Poisson (170.72637s) stopped
T02 >> 1463039958.00672889 Hartree integrate/restrict (7.36924s) started
T02 << 1463039958.04490590 Hartree integrate/restrict (7.40742s) stopped
T02 >> 1463039958.04496408 Hartree integrate/restrict (7.40745s) started
T02 << 1463039958.36711001 Hartree integrate/restrict (7.72960s) stopped
T02 >> 1463039958.36721706 Atomic (92.90353s) started
T02 >> 1463039958.36959410 XC Correction (0.00069s) started
T02 << 1463039958.36961508 XC Correction (0.00071s) stopped
T02 << 1463039964.01946497 Atomic (98.55578s) stopped
T02 >> 1463039964.01956511 Communicate (121.15389s) started
T02 << 1463039969.15307093 Communicate (126.28740s) stopped
T02 << 1463039969.15309691 Hamiltonian (985.97055s) stopped
T02 >> 1463039969.15311694 LCAO eigensolver (1605.46408s) started
T02 >> 1463039969.15313101 Potential matrix (34.47855s) started
T02 << 1463039970.58310890 Potential matrix (35.90853s) stopped
T02 >> 1463039970.58319402 DistributedAtomicCorrection (16.97074s) started
T02 << 1463039971.30037808 DistributedAtomicCorrection (17.68792s) stopped
T02 >> 1463039971.30045199 Distribute overlap matrix (157.19795s) started
T02 >> 1463039971.30047607 blocked summation (101.99700s) started
T02 << 1463039975.55043888 blocked summation (106.24697s) stopped
T02 >> 1463039975.56035304 Scalapack redistribute (54.96806s) started
T02 << 1463039977.93546605 Scalapack redistribute (57.34317s) stopped
T02 << 1463039977.93558192 Distribute overlap matrix (163.83308s) stopped
T02 >> 1463039977.94007993 Blacs Orbital Layouts (1330.48132s) started
T02 >> 1463039977.94827199 General diagonalize (1321.39405s) started
T02 << 1463040032.50437498 General diagonalize (1375.95015s) stopped
T02 >> 1463040032.50441909 Redistribute coefs (0.09348s) started
T02 << 1463040032.50794196 Redistribute coefs (0.09700s) stopped
T02 >> 1463040032.50800705 Send coefs to domains (8.78389s) started
T02 << 1463040032.60051298 Send coefs to domains (8.87639s) stopped
T02 << 1463040032.60093999 Blacs Orbital Layouts (1385.14218s) stopped
T02 >> 1463040032.60098290 Calculate projections (66.22145s) started
T02 << 1463040035.36341000 Calculate projections (68.98388s) stopped
T02 << 1463040035.36362004 LCAO eigensolver (1671.67459s) stopped
T02 >> 1463040036.71692801 Density (394.54164s) started
T02 >> 1463040036.71694303 Pseudo density (326.20508s) started
T02 >> 1463040036.71887898 Calculate density matrix (297.74855s) started
T02 << 1463040050.75887704 Calculate density matrix (311.78855s) stopped
T02 >> 1463040050.75892997 Construct density (28.02838s) started
T02 << 1463040052.09713197 Construct density (29.36658s) stopped
T02 >> 1463040052.11123109 Symmetrize density (0.00178s) started
T02 << 1463040052.11129308 Symmetrize density (0.00184s) stopped
T02 << 1463040052.11329603 Pseudo density (341.60143s) stopped
T02 >> 1463040052.11335111 Atomic density matrices (60.00987s) started
T02 << 1463040055.01039410 Atomic density matrices (62.90692s) stopped
T02 >> 1463040055.01042795 Multipole moments (0.16910s) started
T02 << 1463040055.01968694 Multipole moments (0.17836s) stopped
T02 >> 1463040055.01971102 Normalize (0.13933s) started
T02 << 1463040055.02546406 Normalize (0.14508s) stopped
T02 >> 1463040055.02553606 Mix (8.01671s) started
T02 << 1463040055.39988208 Mix (8.39106s) stopped
T02 << 1463040055.39992595 Density (413.22463s) stopped
T02 >> 1463040055.39994788 Hamiltonian (985.97056s) started
T02 >> 1463040055.39996195 vbar (0.57117s) started
T02 << 1463040055.43149996 vbar (0.60271s) stopped
T02 >> 1463040055.43158293 XC 3D grid (582.09456s) started
T02 >> 1463040055.87948108 van der Waals (562.94521s) started
T02 >> 1463040055.98967791 semilocal (113.70036s) started
T02 << 1463040061.34454393 semilocal (119.05523s) stopped
T02 >> 1463040061.41278505 redistribute (56.77484s) started
T02 << 1463040062.42841196 redistribute (57.79047s) stopped
T02 >> 1463040062.42846298 libvdwxc nonlocal (388.72702s) started
T02 << 1463040080.49614501 libvdwxc nonlocal (406.79470s) stopped
T02 >> 1463040080.49621511 redistribute (57.79050s) started
T02 << 1463040082.53215504 redistribute (59.82644s) stopped
T02 << 1463040082.53372312 van der Waals (589.59945s) stopped
T02 << 1463040082.96084595 XC 3D grid (609.62382s) stopped
T02 >> 1463040082.96088910 Poisson (170.72646s) started
T02 << 1463040088.74862790 Poisson (176.51420s) stopped
T02 >> 1463040088.74873209 Hartree integrate/restrict (7.72965s) started
T02 << 1463040088.78404999 Hartree integrate/restrict (7.76497s) stopped
T02 >> 1463040088.78410506 Hartree integrate/restrict (7.76501s) started
T02 << 1463040089.11566806 Hartree integrate/restrict (8.09657s) stopped
T02 >> 1463040089.11574006 Atomic (98.55580s) started
T02 >> 1463040089.11781597 XC Correction (0.00072s) started
T02 << 1463040089.11783409 XC Correction (0.00074s) stopped
T02 << 1463040094.73145008 Atomic (104.17151s) stopped
T02 >> 1463040094.73153496 Communicate (126.28741s) started
T02 << 1463040099.84763694 Communicate (131.40352s) stopped
T02 << 1463040099.84766603 Hamiltonian (1030.41828s) stopped
T02 >> 1463040099.84768701 LCAO eigensolver (1671.67460s) started
T02 >> 1463040099.84770012 Potential matrix (35.90858s) started
T02 << 1463040101.28305197 Potential matrix (37.34393s) stopped
T02 >> 1463040101.28311992 DistributedAtomicCorrection (17.68796s) started
T02 << 1463040102.01656294 DistributedAtomicCorrection (18.42141s) stopped
T02 >> 1463040102.01663208 Distribute overlap matrix (163.83310s) started
T02 >> 1463040102.01665497 blocked summation (106.24700s) started
T02 << 1463040106.29474592 blocked summation (110.52509s) stopped
T02 >> 1463040106.30410290 Scalapack redistribute (57.34323s) started
T02 << 1463040108.68790603 Scalapack redistribute (59.72703s) stopped
T02 << 1463040108.68799496 Distribute overlap matrix (170.50446s) stopped
T02 >> 1463040108.69258094 Blacs Orbital Layouts (1385.14220s) started
T02 >> 1463040108.70109391 General diagonalize (1375.95019s) started
T02 << 1463040162.12782502 General diagonalize (1429.37692s) stopped
T02 >> 1463040162.12787604 Redistribute coefs (0.09706s) started
T02 << 1463040162.13192892 Redistribute coefs (0.10111s) stopped
T02 >> 1463040162.13197708 Send coefs to domains (8.87643s) started
T02 << 1463040162.24072099 Send coefs to domains (8.98517s) stopped
T02 << 1463040162.24112797 Blacs Orbital Layouts (1438.69074s) stopped
T02 >> 1463040162.24119711 Calculate projections (68.98393s) started
T02 << 1463040165.00297904 Calculate projections (71.74571s) stopped
T02 << 1463040165.00336790 LCAO eigensolver (1736.83028s) stopped
T02 >> 1463040166.36896396 Density (413.22465s) started
T02 >> 1463040166.36897993 Pseudo density (341.60148s) started
T02 >> 1463040166.37176991 Calculate density matrix (311.78858s) started
T02 << 1463040180.47764993 Calculate density matrix (325.89446s) stopped
T02 >> 1463040180.47772098 Construct density (29.36663s) started
T02 << 1463040181.80934691 Construct density (30.69826s) stopped
T02 >> 1463040181.82589293 Symmetrize density (0.00186s) started
T02 << 1463040181.82596302 Symmetrize density (0.00193s) stopped
T02 << 1463040181.82804203 Pseudo density (357.06054s) stopped
T02 >> 1463040181.82810497 Atomic density matrices (62.90694s) started
T02 << 1463040184.81394291 Atomic density matrices (65.89278s) stopped
T02 >> 1463040184.81398296 Multipole moments (0.17838s) started
T02 << 1463040184.82213092 Multipole moments (0.18653s) stopped
T02 >> 1463040184.82215595 Normalize (0.14514s) started
T02 << 1463040184.82858491 Normalize (0.15157s) stopped
T02 >> 1463040184.82863688 Mix (8.39110s) started
T02 << 1463040185.21799397 Mix (8.78046s) stopped
T02 << 1463040185.21804810 Density (432.07373s) stopped
T02 >> 1463040185.21807599 Hamiltonian (1030.41829s) started
T02 >> 1463040185.21809196 vbar (0.60275s) started
T02 << 1463040185.24505091 vbar (0.62971s) stopped
T02 >> 1463040185.24519610 XC 3D grid (609.62385s) started
T02 >> 1463040185.71801305 van der Waals (589.59950s) started
T02 >> 1463040185.82165098 semilocal (119.05532s) started
T02 << 1463040191.21858501 semilocal (124.45225s) stopped
T02 >> 1463040191.28906989 redistribute (59.82648s) started
T02 << 1463040192.26927900 redistribute (60.80669s) stopped
T02 >> 1463040192.26933002 libvdwxc nonlocal (406.79475s) started
T02 << 1463040211.01974297 libvdwxc nonlocal (425.54517s) stopped
T02 >> 1463040211.01979399 redistribute (60.80672s) started
T02 << 1463040212.56376791 redistribute (62.35070s) stopped
T02 << 1463040212.56531191 van der Waals (616.44680s) stopped
T02 << 1463040212.98813796 XC 3D grid (637.36679s) stopped
T02 >> 1463040212.98818707 Poisson (176.51428s) started
T02 << 1463040217.39271903 Poisson (180.91881s) stopped
T02 >> 1463040217.39284801 Hartree integrate/restrict (8.09660s) started
T02 << 1463040217.43890905 Hartree integrate/restrict (8.14266s) stopped
T02 >> 1463040217.43896699 Hartree integrate/restrict (8.14270s) started
T02 << 1463040217.76059890 Hartree integrate/restrict (8.46433s) stopped
T02 >> 1463040217.76069403 Atomic (104.17154s) started
T02 >> 1463040217.76298690 XC Correction (0.00075s) started
T02 << 1463040217.76300693 XC Correction (0.00077s) stopped
T02 << 1463040223.37623692 Atomic (109.78708s) stopped
T02 >> 1463040223.37633801 Communicate (131.40354s) started
T02 << 1463040228.38119507 Communicate (136.40839s) stopped
T02 << 1463040228.38122106 Hamiltonian (1073.58144s) stopped
T02 >> 1463040228.38124204 LCAO eigensolver (1736.83030s) started
T02 >> 1463040228.38125491 Potential matrix (37.34397s) started
T02 << 1463040229.82390809 Potential matrix (38.78662s) stopped
T02 >> 1463040229.82399511 DistributedAtomicCorrection (18.42144s) started
T02 << 1463040230.54906106 DistributedAtomicCorrection (19.14651s) stopped
T02 >> 1463040230.54913592 Distribute overlap matrix (170.50447s) started
T02 >> 1463040230.54916096 blocked summation (110.52512s) started
T02 << 1463040234.82243609 blocked summation (114.79840s) stopped
T02 >> 1463040234.83244705 Scalapack redistribute (59.72707s) started
T02 << 1463040237.17284489 Scalapack redistribute (62.06747s) stopped
T02 << 1463040237.17299795 Distribute overlap matrix (177.12834s) stopped
T02 >> 1463040237.17785811 Blacs Orbital Layouts (1438.69076s) started
T02 >> 1463040237.18653107 General diagonalize (1429.37696s) started
T02 << 1463040291.66475010 General diagonalize (1483.85518s) stopped
T02 >> 1463040291.66480398 Redistribute coefs (0.10115s) started
T02 << 1463040291.66888905 Redistribute coefs (0.10523s) stopped
T02 >> 1463040291.66894197 Send coefs to domains (8.98521s) started
T02 << 1463040292.03420496 Send coefs to domains (9.35047s) stopped
T02 << 1463040292.03459692 Blacs Orbital Layouts (1493.54750s) stopped
T02 >> 1463040292.03466105 Calculate projections (71.74577s) started
T02 << 1463040294.79230309 Calculate projections (74.50341s) stopped
T02 << 1463040294.79264092 LCAO eigensolver (1803.24170s) stopped
T02 >> 1463040296.14269209 Density (432.07374s) started
T02 >> 1463040296.14270902 Pseudo density (357.06059s) started
T02 >> 1463040296.14551711 Calculate density matrix (325.89451s) started
T02 << 1463040310.36766696 Calculate density matrix (340.11666s) stopped
T02 >> 1463040310.36772895 Construct density (30.69832s) started
T02 << 1463040311.69938588 Construct density (32.02998s) stopped
T02 >> 1463040311.71520901 Symmetrize density (0.00195s) started
T02 << 1463040311.71527791 Symmetrize density (0.00202s) stopped
T02 << 1463040311.71735907 Pseudo density (372.63524s) stopped
T02 >> 1463040311.71742797 Atomic density matrices (65.89281s) started
T02 << 1463040314.57145596 Atomic density matrices (68.74684s) stopped
T02 >> 1463040314.57149506 Multipole moments (0.18655s) started
T02 << 1463040314.57979202 Multipole moments (0.19484s) stopped
T02 >> 1463040314.57981610 Normalize (0.15160s) started
T02 << 1463040314.58718991 Normalize (0.15898s) stopped
T02 >> 1463040314.58724308 Mix (8.78051s) started
T02 << 1463040315.08928609 Mix (9.28255s) stopped
T02 << 1463040315.08933997 Density (451.02039s) stopped
T02 >> 1463040315.08936596 Hamiltonian (1073.58145s) started
T02 >> 1463040315.08938098 vbar (0.62979s) started
T02 << 1463040315.11780500 vbar (0.65821s) stopped
T02 >> 1463040315.11791706 XC 3D grid (637.36683s) started
T02 >> 1463040315.50892806 van der Waals (616.44685s) started
T02 >> 1463040315.61768889 semilocal (124.45237s) started
T02 << 1463040320.93469095 semilocal (129.76938s) stopped
T02 >> 1463040321.00955892 redistribute (62.35075s) started
T02 << 1463040322.05168509 redistribute (63.39287s) stopped
T02 >> 1463040322.05173612 libvdwxc nonlocal (425.54520s) started
T02 << 1463040340.16093612 libvdwxc nonlocal (443.65440s) stopped
T02 >> 1463040340.16100311 redistribute (63.39290s) started
T02 << 1463040342.02234006 redistribute (65.25424s) stopped
T02 << 1463040342.02390909 van der Waals (642.96183s) stopped
T02 << 1463040342.44738412 XC 3D grid (664.69630s) stopped
T02 >> 1463040342.44742489 Poisson (180.91892s) started
T02 << 1463040346.80980110 Poisson (185.28129s) stopped
T02 >> 1463040346.80988097 Hartree integrate/restrict (8.46437s) started
T02 << 1463040346.84633803 Hartree integrate/restrict (8.50083s) stopped
T02 >> 1463040346.84643102 Hartree integrate/restrict (8.50089s) started
T02 << 1463040347.17353511 Hartree integrate/restrict (8.82800s) stopped
T02 >> 1463040347.17361212 Atomic (109.78711s) started
T02 >> 1463040347.17578292 XC Correction (0.00079s) started
T02 << 1463040347.17580605 XC Correction (0.00081s) stopped
T02 << 1463040352.61729789 Atomic (115.23079s) stopped
T02 >> 1463040352.61738205 Communicate (136.40841s) started
T02 << 1463040357.68471789 Communicate (141.47574s) stopped
T02 << 1463040357.68475008 Hamiltonian (1116.17684s) stopped
T02 >> 1463040357.68477201 LCAO eigensolver (1803.24172s) started
T02 >> 1463040357.68478394 Potential matrix (38.78667s) started
T02 << 1463040359.12742400 Potential matrix (40.22931s) stopped
T02 >> 1463040359.12750912 DistributedAtomicCorrection (19.14655s) started
T02 << 1463040359.85237908 DistributedAtomicCorrection (19.87142s) stopped
T02 >> 1463040359.85244203 Distribute overlap matrix (177.12835s) started
T02 >> 1463040359.85246396 blocked summation (114.79843s) started
T02 << 1463040364.15768600 blocked summation (119.10365s) stopped
T02 >> 1463040364.16719103 Scalapack redistribute (62.06755s) started
T02 << 1463040366.44057488 Scalapack redistribute (64.34093s) stopped
T02 << 1463040366.44066811 Distribute overlap matrix (183.71657s) stopped
T02 >> 1463040366.44507408 Blacs Orbital Layouts (1493.54752s) started
T02 >> 1463040366.45329690 General diagonalize (1483.85522s) started
T02 << 1463040417.48780298 General diagonalize (1534.88973s) stopped
T02 >> 1463040417.48784590 Redistribute coefs (0.10527s) started
T02 << 1463040417.49078894 Redistribute coefs (0.10822s) stopped
T02 >> 1463040417.49085307 Send coefs to domains (9.35052s) started
T02 << 1463040417.60289693 Send coefs to domains (9.46256s) stopped
T02 << 1463040417.60334611 Blacs Orbital Layouts (1544.70579s) stopped
T02 >> 1463040417.60340095 Calculate projections (74.50347s) started
T02 << 1463040420.36379600 Calculate projections (77.26387s) stopped
T02 << 1463040420.36411309 LCAO eigensolver (1865.92107s) stopped
T02 << 1463040421.74406004 SCF-cycle (3471.73095s) stopped
T02 >> 1463040426.00931191 Force calculation (254.73218s) started
T02 >> 1463040426.00936508 LCAO forces (203.51601s) started
T02 >> 1463040426.00971198 Initial (0.00007s) started
T02 << 1463040426.00972295 Initial (0.00008s) stopped
T02 >> 1463040426.01577401 Get density matrix (110.63693s) started
T02 << 1463040435.13543606 Get density matrix (119.75659s) stopped
T02 >> 1463040435.13549995 Potential (29.13540s) started
T02 << 1463040444.88347507 Potential (38.88338s) stopped
T02 >> 1463040444.88353896 Get density matrix (119.75664s) started
T02 << 1463040472.55181408 Get density matrix (147.42492s) stopped
T02 >> 1463040472.55189991 Prepare TCI loop (6.84820s) started
T02 >> 1463040472.55241394 Get neighbors (6.07145s) started
T02 << 1463040474.53255892 Get neighbors (8.05159s) stopped
T02 >> 1463040474.53336596 broadcast dH (0.77485s) started
T02 << 1463040474.81143904 broadcast dH (1.05293s) stopped
T02 << 1463040474.81148100 Prepare TCI loop (9.10778s) stopped
T02 >> 1463040474.81150007 Not so complicated loop (18.09227s) started
T02 << 1463040481.02029204 Not so complicated loop (24.30106s) stopped
T02 >> 1463040481.13986993 Complicated loop (38.45943s) started
T02 << 1463040494.31930494 Complicated loop (51.63887s) stopped
T02 >> 1463040494.33307791 Wait for sum (0.00030s) started
T02 << 1463040494.33316994 Wait for sum (0.00040s) stopped
T02 << 1463040494.33318591 LCAO forces (271.83983s) stopped
T02 << 1463040510.85607290 Force calculation (339.57894s) stopped
T02 >> 1463040510.87299609 Initialization (439.12686s) started
T02 << 1463040510.87315106 Initialization (439.12702s) stopped
T02 >> 1463040510.87336802 Initialization (439.12703s) started
T02 << 1463040510.87349105 Initialization (439.12716s) stopped
T02 >> 1463040510.87362003 Initialization (439.12717s) started
T02 << 1463040510.87374306 Initialization (439.12730s) stopped
T02 >> 1463040531.18704200 Initialization (439.12732s) started
T02 >> 1463040531.32082605 Basic WFS set positions (0.31828s) started
T02 >> 1463040531.32085109 Redistribute (0.00045s) started
T02 << 1463040531.32098508 Redistribute (0.00059s) stopped
T02 << 1463040531.40914798 Basic WFS set positions (0.40661s) stopped
T02 >> 1463040531.40917802 Basis functions set positions (7.04296s) started
T02 << 1463040533.30880308 Basis functions set positions (8.94258s) stopped
T02 >> 1463040533.30927205 TCI: Calculate S, T, P (68.81930s) started
T02 << 1463040550.94226003 TCI: Calculate S, T, P (86.45229s) stopped
T02 >> 1463040550.94233704 blocked summation (65.51441s) started
T02 << 1463040569.19903708 blocked summation (83.77111s) stopped
T02 >> 1463040569.20865893 Scalapack redistribute (18.51238s) started
T02 << 1463040573.62574100 Scalapack redistribute (22.92946s) stopped
T02 >> 1463040573.62670898 blocked summation (83.77114s) started
T02 << 1463040574.75459599 blocked summation (84.89903s) stopped
T02 >> 1463040574.76493907 Scalapack redistribute (22.92952s) started
T02 << 1463040575.03752208 Scalapack redistribute (23.20210s) stopped
T02 >> 1463040575.03922200 Redistribute (0.00384s) started
T02 << 1463040575.03993702 Redistribute (0.00456s) stopped
T02 >> 1463040576.57822299 Redistribute (0.00458s) started
T02 << 1463040576.57877111 Redistribute (0.00512s) stopped
T02 >> 1463040576.59303904 LCAO WFS Initialize (265.42687s) started
T02 >> 1463040576.59309196 Density initialize from wavefunctions (44.06180s) started
T02 >> 1463040576.59941292 Calculate density matrix (30.75981s) started
T02 << 1463040586.45705605 Calculate density matrix (40.61745s) stopped
T02 >> 1463040586.45715308 Construct density (4.00852s) started
T02 << 1463040587.78008795 Construct density (5.33146s) stopped
T02 >> 1463040587.79323411 Symmetrize density (0.00027s) started
T02 << 1463040587.79328895 Symmetrize density (0.00032s) stopped
T02 << 1463040591.02246904 Density initialize from wavefunctions (58.49117s) stopped
T02 >> 1463040591.02276802 Hamiltonian (220.38871s) started
T02 >> 1463040591.02278709 vbar (0.09800s) started
T02 << 1463040591.04064012 vbar (0.11585s) stopped
T02 >> 1463040591.04074597 XC 3D grid (109.78369s) started
T02 >> 1463040591.52863693 van der Waals (106.17280s) started
T02 >> 1463040591.63040495 semilocal (21.82223s) started
T02 << 1463040597.06388497 semilocal (27.25571s) stopped
T02 >> 1463040597.13503098 redistribute (10.69582s) started
T02 << 1463040598.06428790 redistribute (11.62508s) stopped
T02 >> 1463040598.06433010 libvdwxc nonlocal (72.95770s) started
T02 << 1463040616.50118303 libvdwxc nonlocal (91.39455s) stopped
T02 >> 1463040616.50123906 redistribute (11.62511s) started
T02 << 1463040618.30245495 redistribute (13.42633s) stopped
T02 << 1463040618.30403590 van der Waals (132.94819s) stopped
T02 << 1463040618.72682500 XC 3D grid (137.46977s) stopped
T02 >> 1463040618.72686696 Poisson (63.88157s) started
T02 << 1463040629.56748605 Poisson (74.72219s) stopped
T02 >> 1463040629.56758809 Hartree integrate/restrict (1.50797s) started
T02 << 1463040629.60266399 Hartree integrate/restrict (1.54304s) stopped
T02 >> 1463040629.60273290 Hartree integrate/restrict (1.54309s) started
T02 << 1463040629.94029689 Hartree integrate/restrict (1.88065s) stopped
T02 >> 1463040629.94037700 Atomic (22.64828s) started
T02 >> 1463040629.94286895 XC Correction (0.00015s) started
T02 << 1463040629.94289398 XC Correction (0.00017s) stopped
T02 << 1463040637.10740995 Atomic (29.81531s) stopped
T02 >> 1463040637.10756111 Communicate (22.44611s) started
T02 << 1463040641.78542709 Communicate (27.12398s) stopped
T02 << 1463040641.78545403 Hamiltonian (271.15139s) stopped
T02 << 1463040641.78546691 LCAO WFS Initialize (330.61930s) stopped
T02 << 1463040641.79720497 Initialization (549.73748s) stopped
T02 >> 1463040641.82331204 SCF-cycle (3471.73097s) started
T02 >> 1463040641.82334304 LCAO eigensolver (1865.92108s) started
T02 >> 1463040641.82335496 Potential matrix (40.22936s) started
T02 << 1463040643.25067306 Potential matrix (41.65667s) stopped
T02 >> 1463040643.25074506 DistributedAtomicCorrection (19.87146s) started
T02 << 1463040643.96743011 DistributedAtomicCorrection (20.58814s) stopped
T02 >> 1463040643.96749592 Distribute overlap matrix (183.71659s) started
T02 >> 1463040643.96751904 blocked summation (119.10368s) started
T02 << 1463040648.46226907 blocked summation (123.59843s) stopped
T02 >> 1463040648.47290492 Scalapack redistribute (64.34097s) started
T02 << 1463040650.62960792 Scalapack redistribute (66.49767s) stopped
T02 << 1463040650.62970901 Distribute overlap matrix (190.37880s) stopped
T02 >> 1463040650.63340712 Blacs Orbital Layouts (1544.70581s) started
T02 >> 1463040650.64110708 General diagonalize (1534.88976s) started
T02 << 1463040711.38642907 General diagonalize (1595.63508s) stopped
T02 >> 1463040711.38647890 Redistribute coefs (0.10827s) started
T02 << 1463040711.39066601 Redistribute coefs (0.11246s) stopped
T02 >> 1463040711.39071012 Send coefs to domains (9.46265s) started
T02 << 1463040712.24763489 Send coefs to domains (10.31957s) stopped
T02 << 1463040712.24793291 Blacs Orbital Layouts (1606.32034s) stopped
T02 >> 1463040712.24796605 Calculate projections (77.26392s) started
T02 << 1463040715.00540495 Calculate projections (80.02135s) stopped
T02 << 1463040715.00573802 LCAO eigensolver (1939.10348s) stopped
T02 >> 1463040716.38329196 Density (451.02040s) started
T02 >> 1463040716.38330698 Pseudo density (372.63530s) started
T02 >> 1463040716.38556194 Calculate density matrix (340.11671s) started
T02 << 1463040730.45700002 Calculate density matrix (354.18814s) stopped
T02 >> 1463040730.45711803 Construct density (32.03004s) started
T02 << 1463040731.78360796 Construct density (33.35653s) stopped
T02 >> 1463040731.79733300 Symmetrize density (0.00203s) started
T02 << 1463040731.79739094 Symmetrize density (0.00209s) stopped
T02 << 1463040731.79925895 Pseudo density (388.05125s) stopped
T02 >> 1463040731.79931688 Atomic density matrices (68.74687s) started
T02 << 1463040734.65188789 Atomic density matrices (71.59944s) stopped
T02 >> 1463040734.65192509 Multipole moments (0.19486s) started
T02 << 1463040734.66076207 Multipole moments (0.20370s) stopped
T02 >> 1463040734.66078591 Normalize (0.15902s) started
T02 << 1463040734.66629195 Normalize (0.16452s) stopped
T02 >> 1463040734.66634011 Mix (9.28261s) started
T02 << 1463040734.98367500 Mix (9.59994s) stopped
T02 << 1463040734.98374510 Density (469.62086s) stopped
T02 >> 1463040734.98380804 Hamiltonian (1116.17685s) started
T02 >> 1463040734.98382401 vbar (0.65828s) started
T02 << 1463040735.00594807 vbar (0.68040s) stopped
T02 >> 1463040735.00602603 XC 3D grid (664.69633s) started
T02 >> 1463040735.49783111 van der Waals (642.96187s) started
T02 >> 1463040735.59981108 semilocal (129.76947s) started
T02 << 1463040741.04756808 semilocal (135.21723s) stopped
T02 >> 1463040741.11527801 redistribute (65.25428s) started
T02 << 1463040742.07867289 redistribute (66.21767s) stopped
T02 >> 1463040742.07872605 libvdwxc nonlocal (443.65446s) started
T02 << 1463040760.46440291 libvdwxc nonlocal (462.04013s) stopped
T02 >> 1463040760.46446609 redistribute (66.21770s) started
T02 << 1463040762.39525509 redistribute (68.14849s) stopped
T02 << 1463040762.39671206 van der Waals (669.86075s) stopped
T02 << 1463040762.82168889 XC 3D grid (692.51199s) stopped
T02 >> 1463040762.82173204 Poisson (185.28135s) started
T02 << 1463040768.63952494 Poisson (191.09914s) stopped
T02 >> 1463040768.63959408 Hartree integrate/restrict (8.82803s) started
T02 << 1463040768.67592502 Hartree integrate/restrict (8.86436s) stopped
T02 >> 1463040768.67597604 Hartree integrate/restrict (8.86439s) started
T02 << 1463040769.00659609 Hartree integrate/restrict (9.19501s) stopped
T02 >> 1463040769.00673008 Atomic (115.23082s) started
T02 >> 1463040769.00932789 XC Correction (0.00082s) started
T02 << 1463040769.00934696 XC Correction (0.00084s) stopped
T02 << 1463040775.04444408 Atomic (121.26853s) stopped
T02 >> 1463040775.04455209 Communicate (141.47576s) started
T02 << 1463040779.99377298 Communicate (146.42499s) stopped
T02 << 1463040779.99379897 Hamiltonian (1161.18684s) stopped
T02 >> 1463040779.99381900 LCAO eigensolver (1939.10350s) started
T02 >> 1463040779.99383092 Potential matrix (41.65672s) started
T02 << 1463040781.42652607 Potential matrix (43.08941s) stopped
T02 >> 1463040781.42659497 DistributedAtomicCorrection (20.58818s) started
T02 << 1463040782.13026810 DistributedAtomicCorrection (21.29185s) stopped
T02 >> 1463040782.13033104 Distribute overlap matrix (190.37881s) started
T02 >> 1463040782.13035297 blocked summation (123.59847s) started
T02 << 1463040786.49095392 blocked summation (127.95907s) stopped
T02 >> 1463040786.50047994 Scalapack redistribute (66.49773s) started
T02 << 1463040788.78417110 Scalapack redistribute (68.78142s) stopped
T02 << 1463040788.78427696 Distribute overlap matrix (197.03276s) stopped
T02 >> 1463040788.78827405 Blacs Orbital Layouts (1606.32036s) started
T02 >> 1463040788.79589605 General diagonalize (1595.63512s) started
T02 << 1463040842.63761902 General diagonalize (1649.47685s) stopped
T02 >> 1463040842.63767290 Redistribute coefs (0.11249s) started
T02 << 1463040842.64192104 Redistribute coefs (0.11674s) stopped
T02 >> 1463040842.64196706 Send coefs to domains (10.31966s) started
T02 << 1463040843.59210396 Send coefs to domains (11.26979s) stopped
T02 << 1463040843.59238410 Blacs Orbital Layouts (1661.12447s) stopped
T02 >> 1463040843.59242105 Calculate projections (80.02140s) started
T02 << 1463040846.35811996 Calculate projections (82.78710s) stopped
T02 << 1463040846.35854292 LCAO eigensolver (2005.46822s) stopped
T02 >> 1463040847.69389391 Density (469.62090s) started
T02 >> 1463040847.69391203 Pseudo density (388.05129s) started
T02 >> 1463040847.69614291 Calculate density matrix (354.18824s) started
T02 << 1463040861.79999804 Calculate density matrix (368.29209s) stopped
T02 >> 1463040861.80006504 Construct density (33.35658s) started
T02 << 1463040863.13659692 Construct density (34.69311s) stopped
T02 >> 1463040863.15247011 Symmetrize density (0.00211s) started
T02 << 1463040863.15254807 Symmetrize density (0.00219s) stopped
T02 << 1463040863.15490007 Pseudo density (403.51228s) stopped
T02 >> 1463040863.15496802 Atomic density matrices (71.59946s) started
T02 << 1463040865.91007209 Atomic density matrices (74.35457s) stopped
T02 >> 1463040865.91011405 Multipole moments (0.20371s) started
T02 << 1463040865.91964006 Multipole moments (0.21324s) stopped
T02 >> 1463040865.91966510 Normalize (0.16456s) started
T02 << 1463040865.92601895 Normalize (0.17091s) stopped
T02 >> 1463040865.92607689 Mix (9.60001s) started
T02 << 1463040866.28378892 Mix (9.95772s) stopped
T02 << 1463040866.28384399 Density (488.21085s) stopped
T02 >> 1463040866.28387308 Hamiltonian (1161.18685s) started
T02 >> 1463040866.28388906 vbar (0.68044s) started
T02 << 1463040866.30901194 vbar (0.70556s) stopped
T02 >> 1463040866.30917096 XC 3D grid (692.51203s) started
T02 >> 1463040866.77373290 van der Waals (669.86082s) started
T02 >> 1463040866.88126802 semilocal (135.21728s) started
T02 << 1463040872.42580605 semilocal (140.76182s) stopped
T02 >> 1463040872.49680305 redistribute (68.14853s) started
T02 << 1463040873.38984799 redistribute (69.04157s) stopped
T02 >> 1463040873.38991809 libvdwxc nonlocal (462.04018s) started
T02 << 1463040892.08876610 libvdwxc nonlocal (480.73903s) stopped
T02 >> 1463040892.08881593 redistribute (69.04161s) started
T02 << 1463040893.66488910 redistribute (70.61768s) stopped
T02 << 1463040893.66637897 van der Waals (696.75346s) stopped
T02 << 1463040894.09074593 XC 3D grid (720.29360s) stopped
T02 >> 1463040894.09079599 Poisson (191.09919s) started
T02 << 1463040899.94110799 Poisson (196.94950s) stopped
T02 >> 1463040899.94119596 Hartree integrate/restrict (9.19509s) started
T02 << 1463040899.98219109 Hartree integrate/restrict (9.23608s) stopped
T02 >> 1463040899.98224711 Hartree integrate/restrict (9.23612s) started
T02 << 1463040900.31091189 Hartree integrate/restrict (9.56478s) stopped
T02 >> 1463040900.31100011 Atomic (121.26856s) started
T02 >> 1463040900.31342196 XC Correction (0.00085s) started
T02 << 1463040900.31344390 XC Correction (0.00087s) stopped
T02 << 1463040906.03181410 Atomic (126.98937s) stopped
T02 >> 1463040906.03192210 Communicate (146.42500s) started
T02 << 1463040911.25764394 Communicate (151.65072s) stopped
T02 << 1463040911.25768709 Hamiltonian (1206.16066s) stopped
T02 >> 1463040911.25771403 LCAO eigensolver (2005.46824s) started
T02 >> 1463040911.25772810 Potential matrix (43.08945s) started
T02 << 1463040912.69852304 Potential matrix (44.53025s) stopped
T02 >> 1463040912.69862604 DistributedAtomicCorrection (21.29189s) started
T02 << 1463040913.43461800 DistributedAtomicCorrection (22.02788s) stopped
T02 >> 1463040913.43471694 Distribute overlap matrix (197.03277s) started
T02 >> 1463040913.43474197 blocked summation (127.95910s) started
T02 << 1463040917.77127910 blocked summation (132.29563s) stopped
T02 >> 1463040917.78073812 Scalapack redistribute (68.78147s) started
T02 << 1463040919.91809893 Scalapack redistribute (70.91883s) stopped
T02 << 1463040919.91822195 Distribute overlap matrix (203.51627s) stopped
T02 >> 1463040919.92271399 Blacs Orbital Layouts (1661.12449s) started
T02 >> 1463040919.93050289 General diagonalize (1649.47689s) started
T02 << 1463040975.03089499 General diagonalize (1704.57728s) stopped
T02 >> 1463040975.03094506 Redistribute coefs (0.11677s) started
T02 << 1463040975.03488493 Redistribute coefs (0.12071s) stopped
T02 >> 1463040975.03493309 Send coefs to domains (11.26984s) started
T02 << 1463040975.14736700 Send coefs to domains (11.38227s) stopped
T02 << 1463040975.14763999 Blacs Orbital Layouts (1716.34942s) stopped
T02 >> 1463040975.14771700 Calculate projections (82.78716s) started
T02 << 1463040977.90902209 Calculate projections (85.54847s) stopped
T02 << 1463040977.90922594 LCAO eigensolver (2072.11975s) stopped
T02 >> 1463040979.28615093 Density (488.21087s) started
T02 >> 1463040979.28616595 Pseudo density (403.51234s) started
T02 >> 1463040979.28847408 Calculate density matrix (368.29214s) started
T02 << 1463040993.36619091 Calculate density matrix (382.36985s) stopped
T02 >> 1463040993.36625910 Construct density (34.69318s) started
T02 << 1463040994.70254493 Construct density (36.02946s) stopped
T02 >> 1463040994.71856904 Symmetrize density (0.00221s) started
T02 << 1463040994.71865010 Symmetrize density (0.00229s) stopped
T02 << 1463040994.72094989 Pseudo density (418.94712s) stopped
T02 >> 1463040994.72101688 Atomic density matrices (74.35460s) started
T02 << 1463040997.58401895 Atomic density matrices (77.21760s) stopped
T02 >> 1463040997.58406091 Multipole moments (0.21325s) started
T02 << 1463040997.59235501 Multipole moments (0.22155s) stopped
T02 >> 1463040997.59238005 Normalize (0.17095s) started
T02 << 1463040997.59879994 Normalize (0.17737s) stopped
T02 >> 1463040997.59890008 Mix (9.95777s) started
T02 << 1463040997.99764299 Mix (10.35652s) stopped
T02 << 1463040997.99771810 Density (506.92243s) stopped
T02 >> 1463040997.99774694 Hamiltonian (1206.16068s) started
T02 >> 1463040997.99776292 vbar (0.70565s) started
T02 << 1463040998.03101993 vbar (0.73891s) stopped
T02 >> 1463040998.03117108 XC 3D grid (720.29364s) started
T02 >> 1463040998.46175289 van der Waals (696.75352s) started
T02 >> 1463040998.57187200 semilocal (140.76188s) started
T02 << 1463041003.96547389 semilocal (146.15548s) stopped
T02 >> 1463041004.03296208 redistribute (70.61774s) started
T02 << 1463041005.01027489 redistribute (71.59506s) stopped
T02 >> 1463041005.01034498 libvdwxc nonlocal (480.73907s) started
T02 << 1463041023.67141390 libvdwxc nonlocal (499.40013s) stopped
T02 >> 1463041023.67146397 redistribute (71.59509s) started
T02 << 1463041025.21264100 redistribute (73.13627s) stopped
T02 << 1463041025.21377993 van der Waals (723.50555s) stopped
T02 << 1463041025.63636708 XC 3D grid (747.89884s) stopped
T02 >> 1463041025.63642311 Poisson (196.94957s) started
T02 << 1463041031.48467493 Poisson (202.79782s) stopped
T02 >> 1463041031.48476410 Hartree integrate/restrict (9.56482s) started
T02 << 1463041031.52599192 Hartree integrate/restrict (9.60605s) stopped
T02 >> 1463041031.52604103 Hartree integrate/restrict (9.60608s) started
T02 << 1463041031.85096097 Hartree integrate/restrict (9.93100s) stopped
T02 >> 1463041031.85104895 Atomic (126.98940s) started
T02 >> 1463041031.85342002 XC Correction (0.00089s) started
T02 << 1463041031.85344100 XC Correction (0.00091s) stopped
T02 << 1463041037.55748200 Atomic (132.69583s) stopped
T02 >> 1463041037.55758810 Communicate (151.65075s) started
T02 << 1463041042.68548012 Communicate (156.77865s) stopped
T02 << 1463041042.68551493 Hamiltonian (1250.84845s) stopped
T02 >> 1463041042.68553996 LCAO eigensolver (2072.11977s) started
T02 >> 1463041042.68555307 Potential matrix (44.53031s) started
T02 << 1463041044.11215997 Potential matrix (45.95691s) stopped
T02 >> 1463041044.11226106 DistributedAtomicCorrection (22.02793s) started
T02 << 1463041044.84834003 DistributedAtomicCorrection (22.76400s) stopped
T02 >> 1463041044.84841895 Distribute overlap matrix (203.51629s) started
T02 >> 1463041044.84844303 blocked summation (132.29567s) started
T02 << 1463041049.22518897 blocked summation (136.67241s) stopped
T02 >> 1463041049.23546696 Scalapack redistribute (70.91890s) started
T02 << 1463041051.45815992 Scalapack redistribute (73.14159s) stopped
T02 << 1463041051.45827794 Distribute overlap matrix (210.12615s) stopped
T02 >> 1463041051.46276402 Blacs Orbital Layouts (1716.34944s) started
T02 >> 1463041051.47055292 General diagonalize (1704.57732s) started
T02 << 1463041103.34608293 General diagonalize (1756.45285s) stopped
T02 >> 1463041103.34613490 Redistribute coefs (0.12075s) started
T02 << 1463041103.35002303 Redistribute coefs (0.12464s) stopped
T02 >> 1463041103.35007000 Send coefs to domains (11.38232s) started
T02 << 1463041103.45862508 Send coefs to domains (11.49088s) stopped
T02 << 1463041103.45888495 Blacs Orbital Layouts (1768.34556s) stopped
T02 >> 1463041103.45895195 Calculate projections (85.54853s) started
T02 << 1463041106.21942902 Calculate projections (88.30901s) stopped
T02 << 1463041106.21978211 LCAO eigensolver (2135.65401s) stopped
T02 >> 1463041107.59543490 Density (506.92245s) started
T02 >> 1463041107.59545112 Pseudo density (418.94717s) started
T02 >> 1463041107.59836197 Calculate density matrix (382.36990s) started
T02 << 1463041121.70769095 Calculate density matrix (396.47923s) stopped
T02 >> 1463041121.70776892 Construct density (36.02952s) started
T02 << 1463041123.04442191 Construct density (37.36618s) stopped
T02 >> 1463041123.06045794 Symmetrize density (0.00231s) started
T02 << 1463041123.06053495 Symmetrize density (0.00239s) stopped
T02 << 1463041123.06284189 Pseudo density (434.41457s) stopped
T02 >> 1463041123.06290889 Atomic density matrices (77.21763s) started
T02 << 1463041125.96738696 Atomic density matrices (80.12211s) stopped
T02 >> 1463041125.96742702 Multipole moments (0.22156s) started
T02 << 1463041125.97624397 Multipole moments (0.23038s) stopped
T02 >> 1463041125.97626901 Normalize (0.17745s) started
T02 << 1463041125.98337197 Normalize (0.18455s) stopped
T02 >> 1463041125.98342896 Mix (10.35659s) started
T02 << 1463041126.38271189 Mix (10.75587s) stopped
T02 << 1463041126.38276696 Density (525.70978s) stopped
T02 >> 1463041126.38279510 Hamiltonian (1250.84846s) started
T02 >> 1463041126.38281202 vbar (0.73900s) started
T02 << 1463041126.40308094 vbar (0.75926s) stopped
T02 >> 1463041126.40317893 XC 3D grid (747.89888s) started
T02 >> 1463041126.89439702 van der Waals (723.50559s) started
T02 >> 1463041127.00493503 semilocal (146.15557s) started
T02 << 1463041132.48346090 semilocal (151.63409s) stopped
T02 >> 1463041132.55388308 redistribute (73.13632s) started
T02 << 1463041133.42966199 redistribute (74.01210s) stopped
T02 >> 1463041133.42972994 libvdwxc nonlocal (499.40017s) started
T02 << 1463041152.20427299 libvdwxc nonlocal (518.17471s) stopped
T02 >> 1463041152.20435190 redistribute (74.01214s) started
T02 << 1463041153.80497789 redistribute (75.61276s) stopped
T02 << 1463041153.80625296 van der Waals (750.41744s) stopped
T02 << 1463041154.23188210 XC 3D grid (775.72758s) stopped
T02 >> 1463041154.23194504 Poisson (202.79788s) started
T02 << 1463041158.60275602 Poisson (207.16869s) stopped
T02 >> 1463041158.60283208 Hartree integrate/restrict (9.93103s) started
T02 << 1463041158.64436197 Hartree integrate/restrict (9.97256s) stopped
T02 >> 1463041158.64441204 Hartree integrate/restrict (9.97259s) started
T02 << 1463041158.97333193 Hartree integrate/restrict (10.30151s) stopped
T02 >> 1463041158.97341704 Atomic (132.69585s) started
T02 >> 1463041158.97586298 XC Correction (0.00092s) started
T02 << 1463041158.97589111 XC Correction (0.00095s) stopped
T02 << 1463041164.68770695 Atomic (138.41014s) stopped
T02 >> 1463041164.68780994 Communicate (156.77867s) started
T02 << 1463041169.56796908 Communicate (161.65883s) stopped
T02 << 1463041169.56800294 Hamiltonian (1294.03367s) stopped
T02 >> 1463041169.56802607 LCAO eigensolver (2135.65403s) started
T02 >> 1463041169.56803989 Potential matrix (45.95697s) started
T02 << 1463041171.01035595 Potential matrix (47.39929s) stopped
T02 >> 1463041171.01045799 DistributedAtomicCorrection (22.76405s) started
T02 << 1463041171.73337412 DistributedAtomicCorrection (23.48696s) stopped
T02 >> 1463041171.73345304 Distribute overlap matrix (210.12616s) started
T02 >> 1463041171.73347712 blocked summation (136.67245s) started
T02 << 1463041176.02713299 blocked summation (140.96610s) stopped
T02 >> 1463041176.03789306 Scalapack redistribute (73.14165s) started
T02 << 1463041178.69038200 Scalapack redistribute (75.79414s) stopped
T02 << 1463041178.69052005 Distribute overlap matrix (217.08323s) stopped
T02 >> 1463041178.69512105 Blacs Orbital Layouts (1768.34558s) started
T02 >> 1463041178.70278692 General diagonalize (1756.45289s) started
T02 << 1463041233.33751798 General diagonalize (1811.08762s) stopped
T02 >> 1463041233.33756900 Redistribute coefs (0.12467s) started
T02 << 1463041233.34147000 Redistribute coefs (0.12858s) stopped
T02 >> 1463041233.34151602 Send coefs to domains (11.49092s) started
T02 << 1463041233.44438601 Send coefs to domains (11.59379s) stopped
T02 << 1463041233.44462895 Blacs Orbital Layouts (1823.09509s) stopped
T02 >> 1463041233.44469500 Calculate projections (88.30907s) started
T02 << 1463041236.21007299 Calculate projections (91.07444s) stopped
T02 << 1463041236.21042800 LCAO eigensolver (2202.29643s) stopped
T02 >> 1463041237.58036304 Density (525.70979s) started
T02 >> 1463041237.58037806 Pseudo density (434.41462s) started
T02 >> 1463041237.58286905 Calculate density matrix (396.47928s) started
T02 << 1463041251.62776804 Calculate density matrix (410.52418s) stopped
T02 >> 1463041251.62784696 Construct density (37.36624s) started
T02 << 1463041252.96223688 Construct density (38.70063s) stopped
T02 >> 1463041252.97836304 Symmetrize density (0.00241s) started
T02 << 1463041252.97843695 Symmetrize density (0.00248s) stopped
T02 << 1463041252.98072696 Pseudo density (449.81497s) stopped
T02 >> 1463041252.98078990 Atomic density matrices (80.12213s) started
T02 << 1463041255.88211298 Atomic density matrices (83.02346s) stopped
T02 >> 1463041255.88215089 Multipole moments (0.23040s) started
T02 << 1463041255.89035296 Multipole moments (0.23860s) stopped
T02 >> 1463041255.89037704 Normalize (0.18459s) started
T02 << 1463041255.89754105 Normalize (0.19176s) stopped
T02 >> 1463041255.89759707 Mix (10.75593s) started
T02 << 1463041256.31077194 Mix (11.16910s) stopped
T02 << 1463041256.31082296 Density (544.44025s) stopped
T02 >> 1463041256.31084991 Hamiltonian (1294.03368s) started
T02 >> 1463041256.31086612 vbar (0.75932s) started
T02 << 1463041256.34444499 vbar (0.79290s) stopped
T02 >> 1463041256.34455204 XC 3D grid (775.72763s) started
T02 >> 1463041256.78927588 van der Waals (750.41749s) started
T02 >> 1463041256.89798999 semilocal (151.63417s) started
T02 << 1463041262.29579401 semilocal (157.03198s) stopped
T02 >> 1463041262.36561489 redistribute (75.61281s) started
T02 << 1463041263.33095694 redistribute (76.57815s) stopped
T02 >> 1463041263.33102608 libvdwxc nonlocal (518.17477s) started
T02 << 1463041281.70228601 libvdwxc nonlocal (536.54603s) stopped
T02 >> 1463041281.70233488 redistribute (76.57819s) started
T02 << 1463041283.23717809 redistribute (78.11304s) stopped
T02 << 1463041283.23900604 van der Waals (776.86722s) stopped
T02 << 1463041283.66247296 XC 3D grid (803.04555s) stopped
T02 >> 1463041283.66252303 Poisson (207.16875s) started
T02 << 1463041288.00858212 Poisson (211.51481s) stopped
T02 >> 1463041288.00869203 Hartree integrate/restrict (10.30155s) started
T02 << 1463041288.04812908 Hartree integrate/restrict (10.34099s) stopped
T02 >> 1463041288.04817390 Hartree integrate/restrict (10.34102s) started
T02 << 1463041288.36782193 Hartree integrate/restrict (10.66066s) stopped
T02 >> 1463041288.36791611 Atomic (138.41017s) started
T02 >> 1463041288.37029600 XC Correction (0.00096s) started
T02 << 1463041288.37031698 XC Correction (0.00098s) stopped
T02 << 1463041293.93337703 Atomic (143.97563s) stopped
T02 >> 1463041293.93348408 Communicate (161.65885s) started
T02 << 1463041298.90887904 Communicate (166.63425s) stopped
T02 << 1463041298.90891290 Hamiltonian (1336.63174s) stopped
T02 >> 1463041298.90893698 LCAO eigensolver (2202.29645s) started
T02 >> 1463041298.90895009 Potential matrix (47.39935s) started
T02 << 1463041300.35262609 Potential matrix (48.84302s) stopped
T02 >> 1463041300.35271406 DistributedAtomicCorrection (23.48701s) started
T02 << 1463041301.08968711 DistributedAtomicCorrection (24.22398s) stopped
T02 >> 1463041301.08976793 Distribute overlap matrix (217.08324s) started
T02 >> 1463041301.08979201 blocked summation (140.96614s) started
T02 << 1463041305.37995410 blocked summation (145.25630s) stopped
T02 >> 1463041305.38931608 Scalapack redistribute (75.79421s) started
T02 << 1463041307.66125607 Scalapack redistribute (78.06615s) stopped
T02 << 1463041307.66137004 Distribute overlap matrix (223.65484s) stopped
T02 >> 1463041307.66591692 Blacs Orbital Layouts (1823.09512s) started
T02 >> 1463041307.67413497 General diagonalize (1811.08766s) started
T02 << 1463041361.06062388 General diagonalize (1864.47415s) stopped
T02 >> 1463041361.06067896 Redistribute coefs (0.12861s) started
T02 << 1463041361.06453609 Redistribute coefs (0.13247s) stopped
T02 >> 1463041361.06458497 Send coefs to domains (11.59384s) started
T02 << 1463041361.44185400 Send coefs to domains (11.97111s) stopped
T02 << 1463041361.44223905 Blacs Orbital Layouts (1876.87144s) stopped
T02 >> 1463041361.44228792 Calculate projections (91.07450s) started
T02 << 1463041364.20789289 Calculate projections (93.84011s) stopped
T02 << 1463041364.20828295 LCAO eigensolver (2267.59580s) stopped
T02 << 1463041365.57418895 SCF-cycle (4195.48185s) stopped
T02 >> 1463041369.85190606 Force calculation (339.57896s) started
T02 >> 1463041369.85197091 LCAO forces (271.83984s) started
T02 >> 1463041369.85230708 Initial (0.00011s) started
T02 << 1463041369.85231805 Initial (0.00012s) stopped
T02 >> 1463041369.85849905 Get density matrix (147.42497s) started
T02 << 1463041378.99951196 Get density matrix (156.56598s) stopped
T02 >> 1463041378.99955297 Potential (38.88342s) started
T02 << 1463041388.72728992 Potential (48.61115s) stopped
T02 >> 1463041388.72734404 Get density matrix (156.56602s) started
T02 << 1463041416.38445902 Get density matrix (184.22313s) stopped
T02 >> 1463041416.38454199 Prepare TCI loop (9.10779s) started
T02 >> 1463041416.38504696 Get neighbors (8.05165s) started
T02 << 1463041418.36904311 Get neighbors (10.03565s) stopped
T02 >> 1463041418.36944509 broadcast dH (1.05295s) started
T02 << 1463041418.65886402 broadcast dH (1.34237s) stopped
T02 << 1463041418.65890694 Prepare TCI loop (11.38216s) stopped
T02 >> 1463041418.65892601 Not so complicated loop (24.30109s) started
T02 << 1463041424.87567997 Not so complicated loop (30.51785s) stopped
T02 >> 1463041424.99531293 Complicated loop (51.63890s) started
T02 << 1463041438.17857289 Complicated loop (64.82216s) stopped
T02 >> 1463041438.18905497 Wait for sum (0.00041s) started
T02 << 1463041438.18914509 Wait for sum (0.00050s) stopped
T02 << 1463041438.18916011 LCAO forces (340.17703s) stopped
T02 << 1463041454.65850902 Force calculation (424.38557s) stopped
T02 >> 1463041454.67530704 Initialization (549.73749s) started
T02 << 1463041454.67546511 Initialization (549.73765s) stopped
T02 >> 1463041454.67570996 Initialization (549.73767s) started
T02 << 1463041454.67583799 Initialization (549.73779s) stopped
T02 >> 1463041454.67597103 Initialization (549.73781s) started
T02 << 1463041454.67609596 Initialization (549.73794s) stopped
T02 >> 1463041475.06570196 Initialization (549.73795s) started
T02 >> 1463041475.09702396 Basic WFS set positions (0.40663s) started
T02 >> 1463041475.09704804 Redistribute (0.00060s) started
T02 << 1463041475.09717798 Redistribute (0.00073s) stopped
T02 << 1463041475.18894911 Basic WFS set positions (0.49855s) stopped
T02 >> 1463041475.18898392 Basis functions set positions (8.94261s) started
T02 << 1463041477.13117290 Basis functions set positions (10.88480s) stopped
T02 >> 1463041477.13195896 TCI: Calculate S, T, P (86.45232s) started
T02 << 1463041494.99942803 TCI: Calculate S, T, P (104.31979s) stopped
T02 >> 1463041494.99950600 blocked summation (84.89906s) started
T02 << 1463041514.07342410 blocked summation (103.97298s) stopped
T02 >> 1463041514.08286405 Scalapack redistribute (23.20215s) started
T02 << 1463041518.04964209 Scalapack redistribute (27.16893s) stopped
T02 >> 1463041518.05068207 blocked summation (103.97301s) started
T02 << 1463041519.12155604 blocked summation (105.04388s) stopped
T02 >> 1463041519.13097191 Scalapack redistribute (27.16899s) started
T02 << 1463041519.40375710 Scalapack redistribute (27.44177s) stopped
T02 >> 1463041519.40574789 Redistribute (0.00514s) started
T02 << 1463041519.40645409 Redistribute (0.00585s) stopped
T02 >> 1463041521.12363005 Redistribute (0.00586s) started
T02 << 1463041521.12418699 Redistribute (0.00642s) stopped
T02 >> 1463041521.14358997 LCAO WFS Initialize (330.61931s) started
T02 >> 1463041521.14363694 Density initialize from wavefunctions (58.49123s) started
T02 >> 1463041521.14816809 Calculate density matrix (40.61752s) started
T02 << 1463041531.47285891 Calculate density matrix (50.94221s) stopped
T02 >> 1463041531.47295308 Construct density (5.33151s) started
T02 << 1463041532.81255889 Construct density (6.67112s) stopped
T02 >> 1463041532.82625604 Symmetrize density (0.00034s) started
T02 << 1463041532.82632589 Symmetrize density (0.00041s) stopped
T02 << 1463041535.91375303 Density initialize from wavefunctions (73.26135s) stopped
T02 >> 1463041535.91443992 Hamiltonian (271.15141s) started
T02 >> 1463041535.91446996 vbar (0.11591s) started
T02 << 1463041535.95004606 vbar (0.15149s) stopped
T02 >> 1463041535.95014596 XC 3D grid (137.46980s) started
T02 >> 1463041536.39989400 van der Waals (132.94826s) started
T02 >> 1463041536.50472593 semilocal (27.25580s) started
T02 << 1463041541.99839497 semilocal (32.74946s) stopped
T02 >> 1463041542.06984901 redistribute (13.42637s) started
T02 << 1463041542.95526600 redistribute (14.31179s) stopped
T02 >> 1463041542.95533895 libvdwxc nonlocal (91.39460s) started
T02 << 1463041561.70488596 libvdwxc nonlocal (110.14414s) stopped
T02 >> 1463041561.70496011 redistribute (14.31183s) started
T02 << 1463041563.24483109 redistribute (15.85170s) stopped
T02 << 1463041563.24636412 van der Waals (159.79473s) stopped
T02 << 1463041563.67374706 XC 3D grid (165.19340s) stopped
T02 >> 1463041563.67381310 Poisson (74.72227s) started
T02 << 1463041574.72219491 Poisson (85.77065s) stopped
T02 >> 1463041574.72225690 Hartree integrate/restrict (1.88069s) started
T02 << 1463041574.77438402 Hartree integrate/restrict (1.93281s) stopped
T02 >> 1463041574.77452111 Hartree integrate/restrict (1.93291s) started
T02 << 1463041575.09246397 Hartree integrate/restrict (2.25085s) stopped
T02 >> 1463041575.09256601 Atomic (29.81533s) started
T02 >> 1463041575.09557295 XC Correction (0.00019s) started
T02 << 1463041575.09559703 XC Correction (0.00021s) stopped
T02 << 1463041582.27407789 Atomic (36.99684s) stopped
T02 >> 1463041582.27429390 Communicate (27.12400s) started
T02 << 1463041586.98160696 Communicate (31.83131s) stopped
T02 << 1463041586.98163295 Hamiltonian (322.21860s) stopped
T02 << 1463041586.98164701 LCAO WFS Initialize (396.45737s) stopped
T02 << 1463041586.99352193 Initialization (661.66577s) stopped
T02 >> 1463041587.02095008 SCF-cycle (4195.48187s) started
T02 >> 1463041587.02099395 LCAO eigensolver (2267.59582s) started
T02 >> 1463041587.02100706 Potential matrix (48.84307s) started
T02 << 1463041588.46083212 Potential matrix (50.28290s) stopped
T02 >> 1463041588.46091795 DistributedAtomicCorrection (24.22402s) started
T02 << 1463041589.21205902 DistributedAtomicCorrection (24.97516s) stopped
T02 >> 1463041589.21214199 Distribute overlap matrix (223.65486s) started
T02 >> 1463041589.21216607 blocked summation (145.25634s) started
T02 << 1463041593.68751311 blocked summation (149.73168s) stopped
T02 >> 1463041593.69732094 Scalapack redistribute (78.06621s) started
T02 << 1463041596.06041694 Scalapack redistribute (80.42931s) stopped
T02 << 1463041596.06052494 Distribute overlap matrix (230.50324s) stopped
T02 >> 1463041596.06487989 Blacs Orbital Layouts (1876.87146s) started
T02 >> 1463041596.07332897 General diagonalize (1864.47420s) started
T02 << 1463041652.27183008 General diagonalize (1920.67270s) stopped
T02 >> 1463041652.27187204 Redistribute coefs (0.13250s) started
T02 << 1463041652.27531099 Redistribute coefs (0.13594s) stopped
T02 >> 1463041652.27536511 Send coefs to domains (11.97118s) started
T02 << 1463041652.38934588 Send coefs to domains (12.08516s) stopped
T02 << 1463041652.38979197 Blacs Orbital Layouts (1933.19637s) stopped
T02 >> 1463041652.38982105 Calculate projections (93.84016s) started
T02 << 1463041655.14980412 Calculate projections (96.60014s) stopped
T02 << 1463041655.15001607 LCAO eigensolver (2335.72484s) stopped
T02 >> 1463041656.55868506 Density (544.44027s) started
T02 >> 1463041656.55869889 Pseudo density (449.81502s) started
T02 >> 1463041656.56281495 Calculate density matrix (410.52423s) started
T02 << 1463041670.81039190 Calculate density matrix (424.77181s) stopped
T02 >> 1463041670.81044292 Construct density (38.70069s) started
T02 << 1463041672.14528704 Construct density (40.03553s) stopped
T02 >> 1463041672.16110897 Symmetrize density (0.00250s) started
T02 << 1463041672.16117001 Symmetrize density (0.00256s) stopped
T02 << 1463041672.16349506 Pseudo density (465.41981s) stopped
T02 >> 1463041672.16354895 Atomic density matrices (83.02349s) started
T02 << 1463041675.09756804 Atomic density matrices (85.95751s) stopped
T02 >> 1463041675.09760499 Multipole moments (0.23862s) started
T02 << 1463041675.10723305 Multipole moments (0.24825s) stopped
T02 >> 1463041675.10725689 Normalize (0.19180s) started
T02 << 1463041675.11505604 Normalize (0.19959s) stopped
T02 >> 1463041675.11513805 Mix (11.16915s) started
T02 << 1463041675.50478292 Mix (11.55880s) stopped
T02 << 1463041675.50483298 Density (563.38641s) stopped
T02 >> 1463041675.50485706 Hamiltonian (1336.63175s) started
T02 >> 1463041675.50486994 vbar (0.79296s) started
T02 << 1463041675.52139902 vbar (0.80949s) stopped
T02 >> 1463041675.52151799 XC 3D grid (803.04559s) started
T02 >> 1463041676.00613904 van der Waals (776.86727s) started
T02 >> 1463041676.11530089 semilocal (157.03208s) started
T02 << 1463041681.46173000 semilocal (162.37851s) stopped
T02 >> 1463041681.53786898 redistribute (78.11309s) started
T02 << 1463041682.58368301 redistribute (79.15891s) stopped
T02 >> 1463041682.58372498 libvdwxc nonlocal (536.54607s) started
T02 << 1463041700.61516094 libvdwxc nonlocal (554.57750s) stopped
T02 >> 1463041700.61523390 redistribute (79.15894s) started
T02 << 1463041702.65686202 redistribute (81.20057s) stopped
T02 << 1463041702.65813303 van der Waals (803.51926s) stopped
T02 << 1463041703.08422303 XC 3D grid (830.60830s) stopped
T02 >> 1463041703.08426499 Poisson (211.51489s) started
T02 << 1463041708.88591290 Poisson (217.31654s) stopped
T02 >> 1463041708.88599300 Hartree integrate/restrict (10.66070s) started
T02 << 1463041708.92182398 Hartree integrate/restrict (10.69654s) stopped
T02 >> 1463041708.92187810 Hartree integrate/restrict (10.69657s) started
T02 << 1463041709.24792504 Hartree integrate/restrict (11.02262s) stopped
T02 >> 1463041709.24800205 Atomic (143.97566s) started
T02 >> 1463041709.25038910 XC Correction (0.00100s) started
T02 << 1463041709.25041103 XC Correction (0.00102s) stopped
T02 << 1463041715.80160499 Atomic (150.52926s) stopped
T02 >> 1463041715.80170989 Communicate (166.63427s) started
T02 << 1463041720.40177202 Communicate (171.23433s) stopped
T02 << 1463041720.40179992 Hamiltonian (1381.52870s) stopped
T02 >> 1463041720.40182090 LCAO eigensolver (2335.72486s) started
T02 >> 1463041720.40183401 Potential matrix (50.28295s) started
T02 << 1463041721.83769488 Potential matrix (51.71881s) stopped
T02 >> 1463041721.83778000 DistributedAtomicCorrection (24.97521s) started
T02 << 1463041722.56262898 DistributedAtomicCorrection (25.70006s) stopped
T02 >> 1463041722.56269693 Distribute overlap matrix (230.50325s) started
T02 >> 1463041722.56272006 blocked summation (149.73172s) started
T02 << 1463041726.94111896 blocked summation (154.11012s) stopped
T02 >> 1463041726.95094490 Scalapack redistribute (80.42936s) started
T02 << 1463041729.30439210 Scalapack redistribute (82.78281s) stopped
T02 << 1463041729.30448890 Distribute overlap matrix (237.24504s) stopped
T02 >> 1463041729.30891204 Blacs Orbital Layouts (1933.19639s) started
T02 >> 1463041729.31727695 General diagonalize (1920.67273s) started
T02 << 1463041784.53354692 General diagonalize (1975.88900s) stopped
T02 >> 1463041784.53359103 Redistribute coefs (0.13599s) started
T02 << 1463041784.53669405 Redistribute coefs (0.13909s) stopped
T02 >> 1463041784.53673410 Send coefs to domains (12.08519s) started
T02 << 1463041785.70267797 Send coefs to domains (13.25114s) stopped
T02 << 1463041785.70300603 Blacs Orbital Layouts (1989.59048s) stopped
T02 >> 1463041785.70303607 Calculate projections (96.60019s) started
T02 << 1463041788.45916796 Calculate projections (99.35632s) stopped
T02 << 1463041788.45935011 LCAO eigensolver (2403.78239s) stopped
T02 >> 1463041789.87474799 Density (563.38643s) started
T02 >> 1463041789.87476206 Pseudo density (465.41986s) started
T02 >> 1463041789.87825489 Calculate density matrix (424.77185s) started
T02 << 1463041803.87815809 Calculate density matrix (438.77175s) stopped
T02 >> 1463041803.87821293 Construct density (40.03558s) started
T02 << 1463041805.21426702 Construct density (41.37164s) stopped
T02 >> 1463041805.23031306 Symmetrize density (0.00258s) started
T02 << 1463041805.23037910 Symmetrize density (0.00265s) stopped
T02 << 1463041805.23268294 Pseudo density (480.77778s) stopped
T02 >> 1463041805.23273706 Atomic density matrices (85.95753s) started
T02 << 1463041808.05913591 Atomic density matrices (88.78393s) stopped
T02 >> 1463041808.05917192 Multipole moments (0.24826s) started
T02 << 1463041808.06773210 Multipole moments (0.25682s) stopped
T02 >> 1463041808.06775594 Normalize (0.19966s) started
T02 << 1463041808.07576799 Normalize (0.20767s) stopped
T02 >> 1463041808.07584310 Mix (11.55885s) started
T02 << 1463041808.46573210 Mix (11.94873s) stopped
T02 << 1463041808.46579409 Density (581.97747s) stopped
T02 >> 1463041808.46582294 Hamiltonian (1381.52871s) started
T02 >> 1463041808.46583891 vbar (0.80956s) started
T02 << 1463041808.48395395 vbar (0.82767s) stopped
T02 >> 1463041808.48403811 XC 3D grid (830.60833s) started
T02 >> 1463041809.07387304 van der Waals (803.51933s) started
T02 >> 1463041809.15007210 semilocal (162.37857s) started
T02 << 1463041814.35870099 semilocal (167.58720s) stopped
T02 >> 1463041814.42869401 redistribute (81.20064s) started
T02 << 1463041815.49781203 redistribute (82.26976s) stopped
T02 >> 1463041815.49786401 libvdwxc nonlocal (554.57756s) started
T02 << 1463041833.67700505 libvdwxc nonlocal (572.75670s) stopped
T02 >> 1463041833.67706704 redistribute (82.26979s) started
T02 << 1463041835.55048990 redistribute (84.14321s) stopped
T02 << 1463041835.55204105 van der Waals (829.99750s) stopped
T02 << 1463041835.98504496 XC 3D grid (858.10934s) stopped
T02 >> 1463041835.98508692 Poisson (217.31661s) started
T02 << 1463041841.78197289 Poisson (223.11349s) stopped
T02 >> 1463041841.78207207 Hartree integrate/restrict (11.02265s) started
T02 << 1463041841.81676197 Hartree integrate/restrict (11.05734s) stopped
T02 >> 1463041841.81690693 Hartree integrate/restrict (11.05744s) started
T02 << 1463041842.14711499 Hartree integrate/restrict (11.38765s) stopped
T02 >> 1463041842.14718890 Atomic (150.52929s) started
T02 >> 1463041842.14931202 XC Correction (0.00103s) started
T02 << 1463041842.14932799 XC Correction (0.00105s) stopped
T02 << 1463041847.98950696 Atomic (156.37160s) stopped
T02 >> 1463041847.98959708 Communicate (171.23435s) started
T02 << 1463041853.18782306 Communicate (176.43257s) stopped
T02 << 1463041853.18785191 Hamiltonian (1426.25074s) stopped
T02 >> 1463041853.18787289 LCAO eigensolver (2403.78240s) started
T02 >> 1463041853.18788505 Potential matrix (51.71886s) started
T02 << 1463041854.63515091 Potential matrix (53.16612s) stopped
T02 >> 1463041854.63522196 DistributedAtomicCorrection (25.70010s) started
T02 << 1463041855.36216402 DistributedAtomicCorrection (26.42704s) stopped
T02 >> 1463041855.36223793 Distribute overlap matrix (237.24505s) started
T02 >> 1463041855.36226106 blocked summation (154.11015s) started
T02 << 1463041859.71369791 blocked summation (158.46159s) stopped
T02 >> 1463041859.72335005 Scalapack redistribute (82.78286s) started
T02 << 1463041862.03165388 Scalapack redistribute (85.09117s) stopped
T02 << 1463041862.03174996 Distribute overlap matrix (243.91457s) stopped
T02 >> 1463041862.03718305 Blacs Orbital Layouts (1989.59050s) started
T02 >> 1463041862.04574895 General diagonalize (1975.88904s) started
T02 << 1463041914.83318305 General diagonalize (2028.67647s) stopped
T02 >> 1463041914.83322597 Redistribute coefs (0.13912s) started
T02 << 1463041914.83664989 Redistribute coefs (0.14254s) stopped
T02 >> 1463041914.83668995 Send coefs to domains (13.25118s) started
T02 << 1463041915.04081392 Send coefs to domains (13.45530s) stopped
T02 << 1463041915.04121900 Blacs Orbital Layouts (2042.59454s) stopped
T02 >> 1463041915.04124999 Calculate projections (99.35637s) started
T02 << 1463041917.79706907 Calculate projections (102.11219s) stopped
T02 << 1463041917.79739308 LCAO eigensolver (2468.39192s) stopped
T02 >> 1463041919.21877909 Density (581.97749s) started
T02 >> 1463041919.21879292 Pseudo density (480.77782s) started
T02 >> 1463041919.22229600 Calculate density matrix (438.77179s) started
T02 << 1463041933.30858994 Calculate density matrix (452.85809s) stopped
T02 >> 1463041933.30864811 Construct density (41.37171s) started
T02 << 1463041934.64203906 Construct density (42.70510s) stopped
T02 >> 1463041934.65846109 Symmetrize density (0.00266s) started
T02 << 1463041934.65852594 Symmetrize density (0.00273s) stopped
T02 << 1463041934.66083193 Pseudo density (496.21986s) stopped
T02 >> 1463041934.66088605 Atomic density matrices (88.78395s) started
T02 << 1463041937.45626593 Atomic density matrices (91.57933s) stopped
T02 >> 1463041937.45630288 Multipole moments (0.25684s) started
T02 << 1463041937.46496296 Multipole moments (0.26550s) stopped
T02 >> 1463041937.46498704 Normalize (0.20773s) started
T02 << 1463041937.47287297 Normalize (0.21562s) stopped
T02 >> 1463041937.47295594 Mix (11.94879s) started
T02 << 1463041937.88397908 Mix (12.35982s) stopped
T02 << 1463041937.88402295 Density (600.64273s) stopped
T02 >> 1463041937.88404799 Hamiltonian (1426.25075s) started
T02 >> 1463041937.88406301 vbar (0.82772s) started
T02 << 1463041937.90198898 vbar (0.84564s) stopped
T02 >> 1463041937.90208292 XC 3D grid (858.10937s) started
T02 >> 1463041938.36989498 van der Waals (829.99757s) started
T02 >> 1463041938.47877312 semilocal (167.58726s) started
T02 << 1463041943.92016411 semilocal (173.02865s) stopped
T02 >> 1463041943.98900795 redistribute (84.14329s) started
T02 << 1463041944.95680404 redistribute (85.11109s) stopped
T02 >> 1463041944.95685506 libvdwxc nonlocal (572.75675s) started
T02 << 1463041963.15348697 libvdwxc nonlocal (590.95338s) stopped
T02 >> 1463041963.15354991 redistribute (85.11112s) started
T02 << 1463041964.96716309 redistribute (86.92473s) stopped
T02 << 1463041964.96826911 van der Waals (856.59594s) stopped
T02 << 1463041965.38839293 XC 3D grid (885.59568s) stopped
T02 >> 1463041965.38845110 Poisson (223.11357s) started
T02 << 1463041971.21963191 Poisson (228.94475s) stopped
T02 >> 1463041971.21972799 Hartree integrate/restrict (11.38768s) started
T02 << 1463041971.25635600 Hartree integrate/restrict (11.42431s) stopped
T02 >> 1463041971.25640106 Hartree integrate/restrict (11.42434s) started
T02 << 1463041971.58065391 Hartree integrate/restrict (11.74859s) stopped
T02 >> 1463041971.58072495 Atomic (156.37163s) started
T02 >> 1463041971.58288002 XC Correction (0.00106s) started
T02 << 1463041971.58290291 XC Correction (0.00108s) stopped
T02 << 1463041977.35738111 Atomic (162.14828s) stopped
T02 >> 1463041977.35746503 Communicate (176.43259s) started
T02 << 1463041982.51021290 Communicate (181.58534s) stopped
T02 << 1463041982.51024795 Hamiltonian (1470.87695s) stopped
T02 >> 1463041982.51027012 LCAO eigensolver (2468.39194s) started
T02 >> 1463041982.51028204 Potential matrix (53.16616s) started
T02 << 1463041983.95109606 Potential matrix (54.60698s) stopped
T02 >> 1463041983.95116401 DistributedAtomicCorrection (26.42707s) started
T02 << 1463041984.68927193 DistributedAtomicCorrection (27.16518s) stopped
T02 >> 1463041984.68933702 Distribute overlap matrix (243.91458s) started
T02 >> 1463041984.68935895 blocked summation (158.46162s) started
T02 << 1463041989.01073408 blocked summation (162.78299s) stopped
T02 >> 1463041989.01987004 Scalapack redistribute (85.09122s) started
T02 << 1463041991.32631707 Scalapack redistribute (87.39766s) stopped
T02 << 1463041991.32641292 Distribute overlap matrix (250.55165s) stopped
T02 >> 1463041991.33039188 Blacs Orbital Layouts (2042.59456s) started
T02 >> 1463041991.33856010 General diagonalize (2028.67651s) started
T02 << 1463042045.19393611 General diagonalize (2082.53188s) stopped
T02 >> 1463042045.19397902 Redistribute coefs (0.14257s) started
T02 << 1463042045.19714499 Redistribute coefs (0.14574s) stopped
T02 >> 1463042045.19721603 Send coefs to domains (13.45534s) started
T02 << 1463042045.49299192 Send coefs to domains (13.75111s) stopped
T02 << 1463042045.49331808 Blacs Orbital Layouts (2096.75748s) stopped
T02 >> 1463042045.49336004 Calculate projections (102.11224s) started
T02 << 1463042048.24847507 Calculate projections (104.86735s) stopped
T02 << 1463042048.24868107 LCAO eigensolver (2534.13035s) stopped
T02 >> 1463042049.66376090 Density (600.64274s) started
T02 >> 1463042049.66377497 Pseudo density (496.21990s) started
T02 >> 1463042049.66795111 Calculate density matrix (452.85813s) started
T02 << 1463042063.68295193 Calculate density matrix (466.87313s) stopped
T02 >> 1463042063.68300104 Construct density (42.70515s) started
T02 << 1463042065.01437998 Construct density (44.03653s) stopped
T02 >> 1463042065.03043389 Symmetrize density (0.00274s) started
T02 << 1463042065.03049803 Symmetrize density (0.00281s) stopped
T02 << 1463042065.03279901 Pseudo density (511.58893s) stopped
T02 >> 1463042065.03285408 Atomic density matrices (91.57936s) started
T02 << 1463042067.86577606 Atomic density matrices (94.41228s) stopped
T02 >> 1463042067.86580992 Multipole moments (0.26552s) started
T02 << 1463042067.87480593 Multipole moments (0.27451s) stopped
T02 >> 1463042067.87483001 Normalize (0.21568s) started
T02 << 1463042067.88347912 Normalize (0.22433s) stopped
T02 >> 1463042067.88355708 Mix (12.35986s) started
T02 << 1463042068.31293797 Mix (12.78924s) stopped
T02 << 1463042068.31297112 Density (619.29195s) stopped
T02 >> 1463042068.31299400 Hamiltonian (1470.87696s) started
T02 >> 1463042068.31300807 vbar (0.84570s) started
T02 << 1463042068.33839893 vbar (0.87109s) stopped
T02 >> 1463042068.33857298 XC 3D grid (885.59573s) started
T02 >> 1463042068.80003810 van der Waals (856.59600s) started
T02 >> 1463042068.90805507 semilocal (173.02872s) started
T02 << 1463042074.25773001 semilocal (178.37839s) stopped
T02 >> 1463042074.32737207 redistribute (86.92479s) started
T02 << 1463042075.34416008 redistribute (87.94158s) stopped
T02 >> 1463042075.34423399 libvdwxc nonlocal (590.95343s) started
T02 << 1463042093.40117192 libvdwxc nonlocal (609.01037s) stopped
T02 >> 1463042093.40122604 redistribute (87.94163s) started
T02 << 1463042095.13574791 redistribute (89.67615s) stopped
T02 << 1463042095.13755608 van der Waals (882.93352s) stopped
T02 << 1463042095.55963492 XC 3D grid (912.81679s) stopped
T02 >> 1463042095.55967402 Poisson (228.94483s) started
T02 << 1463042099.93490791 Poisson (233.32006s) stopped
T02 >> 1463042099.93495989 Hartree integrate/restrict (11.74862s) started
T02 << 1463042099.97184706 Hartree integrate/restrict (11.78551s) stopped
T02 >> 1463042099.97189689 Hartree integrate/restrict (11.78554s) started
T02 << 1463042100.29756594 Hartree integrate/restrict (12.11121s) stopped
T02 >> 1463042100.29764199 Atomic (162.14830s) started
T02 >> 1463042100.29968095 XC Correction (0.00109s) started
T02 << 1463042100.29969692 XC Correction (0.00111s) stopped
T02 << 1463042106.07971907 Atomic (167.93038s) stopped
T02 >> 1463042106.07980204 Communicate (181.58536s) started
T02 << 1463042111.27075601 Communicate (186.77632s) stopped
T02 << 1463042111.27078104 Hamiltonian (1513.83475s) stopped
T02 >> 1463042111.27080107 LCAO eigensolver (2534.13037s) started
T02 >> 1463042111.27081299 Potential matrix (54.60702s) started
T02 << 1463042112.70449591 Potential matrix (56.04070s) stopped
T02 >> 1463042112.70456505 DistributedAtomicCorrection (27.16522s) started
T02 << 1463042113.43122506 DistributedAtomicCorrection (27.89188s) stopped
T02 >> 1463042113.43128991 Distribute overlap matrix (250.55167s) started
T02 >> 1463042113.43131208 blocked summation (162.78302s) started
T02 << 1463042117.75584006 blocked summation (167.10755s) stopped
T02 >> 1463042117.76654005 Scalapack redistribute (87.39772s) started
T02 << 1463042120.02892494 Scalapack redistribute (89.66010s) stopped
T02 << 1463042120.02899909 Distribute overlap matrix (257.14937s) stopped
T02 >> 1463042120.03325510 Blacs Orbital Layouts (2096.75750s) started
T02 >> 1463042120.04189205 General diagonalize (2082.53192s) started
T02 << 1463042173.41981006 General diagonalize (2135.90984s) stopped
T02 >> 1463042173.41986108 Redistribute coefs (0.14580s) started
T02 << 1463042173.42408800 Redistribute coefs (0.15002s) stopped
T02 >> 1463042173.42413402 Send coefs to domains (13.75115s) started
T02 << 1463042173.68268299 Send coefs to domains (14.00970s) stopped
T02 << 1463042173.68310595 Blacs Orbital Layouts (2150.40735s) stopped
T02 >> 1463042173.68316102 Calculate projections (104.86743s) started
T02 << 1463042176.44417691 Calculate projections (107.62844s) stopped
T02 << 1463042176.44456196 LCAO eigensolver (2599.30413s) stopped
T02 << 1463042177.85613608 SCF-cycle (4786.31705s) stopped
T02 >> 1463042182.08659792 Force calculation (424.38559s) started
T02 >> 1463042182.08668399 LCAO forces (340.17704s) started
T02 >> 1463042182.08705091 Initial (0.00013s) started
T02 << 1463042182.08706188 Initial (0.00014s) stopped
T02 >> 1463042182.09317899 Get density matrix (184.22318s) started
T02 << 1463042191.23514700 Get density matrix (193.36515s) stopped
T02 >> 1463042191.23521996 Potential (48.61120s) started
T02 << 1463042201.05334997 Potential (58.42933s) stopped
T02 >> 1463042201.05341411 Get density matrix (193.36521s) started
T02 << 1463042228.64030099 Get density matrix (220.95210s) stopped
T02 >> 1463042228.64037895 Prepare TCI loop (11.38217s) started
T02 >> 1463042228.64092898 Get neighbors (10.03569s) started
T02 << 1463042230.92361689 Get neighbors (12.31838s) stopped
T02 >> 1463042230.92389798 broadcast dH (1.34240s) started
T02 << 1463042230.94386697 broadcast dH (1.36236s) stopped
T02 << 1463042230.94391108 Prepare TCI loop (13.68570s) stopped
T02 >> 1463042230.94392896 Not so complicated loop (30.51788s) started
T02 << 1463042237.55738592 Not so complicated loop (37.13134s) stopped
T02 >> 1463042237.70345592 Complicated loop (64.82221s) started
T02 << 1463042251.54085708 Complicated loop (78.65961s) stopped
T02 >> 1463042251.55344701 Wait for sum (0.00052s) started
T02 << 1463042251.55354309 Wait for sum (0.00061s) stopped
T02 << 1463042251.55355811 LCAO forces (409.64391s) stopped
T02 << 1463042266.93195891 Force calculation (509.23095s) stopped
T02 >> 1463042266.94937205 Initialization (661.66579s) started
T02 << 1463042266.94956207 Initialization (661.66598s) stopped
T02 >> 1463042266.94981790 Initialization (661.66600s) started
T02 << 1463042266.94994712 Initialization (661.66613s) stopped
T02 >> 1463042266.95008206 Initialization (661.66614s) started
T02 << 1463042266.95020795 Initialization (661.66627s) stopped
T02 >> 1463042287.32213402 Initialization (661.66629s) started
T02 >> 1463042287.36569500 Basic WFS set positions (0.49858s) started
T02 >> 1463042287.36572504 Redistribute (0.00075s) started
T02 << 1463042287.36586499 Redistribute (0.00089s) stopped
T02 << 1463042287.46056604 Basic WFS set positions (0.59345s) stopped
T02 >> 1463042287.46059608 Basis functions set positions (10.88483s) started
T02 << 1463042289.38296103 Basis functions set positions (12.80719s) stopped
T02 >> 1463042289.38376188 TCI: Calculate S, T, P (104.31982s) started
T02 << 1463042307.72041702 TCI: Calculate S, T, P (122.65647s) stopped
T02 >> 1463042307.72051001 blocked summation (105.04392s) started
T02 << 1463042327.79729390 blocked summation (125.12070s) stopped
T02 >> 1463042327.80709291 Scalapack redistribute (27.44182s) started
T02 << 1463042332.13954210 Scalapack redistribute (31.77427s) stopped
T02 >> 1463042332.14058304 blocked summation (125.12075s) started
T02 << 1463042333.47663903 blocked summation (126.45680s) stopped
T02 >> 1463042333.48599005 Scalapack redistribute (31.77434s) started
T02 << 1463042333.77256203 Scalapack redistribute (32.06091s) stopped
T02 >> 1463042333.77483606 Redistribute (0.00644s) started
T02 << 1463042333.77559304 Redistribute (0.00719s) stopped
T02 >> 1463042335.44515204 Redistribute (0.00721s) started
T02 << 1463042335.44567204 Redistribute (0.00773s) stopped
T02 >> 1463042335.46045589 LCAO WFS Initialize (396.45739s) started
T02 >> 1463042335.46052289 Density initialize from wavefunctions (73.26149s) started
T02 >> 1463042335.46662402 Calculate density matrix (50.94228s) started
T02 << 1463042345.29213405 Calculate density matrix (60.76779s) stopped
T02 >> 1463042345.29218888 Construct density (6.67118s) started
T02 << 1463042346.62754107 Construct density (8.00653s) stopped
T02 >> 1463042346.64336205 Symmetrize density (0.00043s) started
T02 << 1463042346.64341903 Symmetrize density (0.00048s) stopped
T02 << 1463042349.73054504 Density initialize from wavefunctions (87.53152s) stopped
T02 >> 1463042349.73080301 Hamiltonian (322.21861s) started
T02 >> 1463042349.73081994 vbar (0.15154s) started
T02 << 1463042349.74720001 vbar (0.16792s) stopped
T02 >> 1463042349.74731112 XC 3D grid (165.19346s) started
T02 >> 1463042350.24170208 van der Waals (159.79478s) started
T02 >> 1463042350.34745789 semilocal (32.74957s) started
T02 << 1463042355.81282306 semilocal (38.21493s) stopped
T02 >> 1463042355.87973905 redistribute (15.85174s) started
T02 << 1463042356.77656198 redistribute (16.74856s) stopped
T02 >> 1463042356.77662110 libvdwxc nonlocal (110.14419s) started
T02 << 1463042375.07189989 libvdwxc nonlocal (128.43947s) stopped
T02 >> 1463042375.07196903 redistribute (16.74860s) started
T02 << 1463042376.85537410 redistribute (18.53200s) stopped
T02 << 1463042376.85654402 van der Waals (186.40962s) stopped
T02 << 1463042377.27799892 XC 3D grid (192.72415s) stopped
T02 >> 1463042377.27803898 Poisson (85.77069s) started
T02 << 1463042387.98454809 Poisson (96.47720s) stopped
T02 >> 1463042387.98463297 Hartree integrate/restrict (2.25089s) started
T02 << 1463042388.02767801 Hartree integrate/restrict (2.29394s) stopped
T02 >> 1463042388.02772593 Hartree integrate/restrict (2.29397s) started
T02 << 1463042388.35273194 Hartree integrate/restrict (2.61897s) stopped
T02 >> 1463042388.35282207 Atomic (36.99687s) started
T02 >> 1463042388.35570097 XC Correction (0.00022s) started
T02 << 1463042388.35572505 XC Correction (0.00025s) stopped
T02 << 1463042395.83442593 Atomic (44.47847s) stopped
T02 >> 1463042395.83465004 Communicate (31.83133s) started
T02 << 1463042400.18422890 Communicate (36.18091s) stopped
T02 << 1463042400.18426299 Hamiltonian (372.67207s) stopped
T02 << 1463042400.18427706 LCAO WFS Initialize (461.18121s) stopped
T02 << 1463042400.19655895 Initialization (774.54071s) stopped
T02 >> 1463042400.22399998 SCF-cycle (4786.31707s) started
T02 >> 1463042400.22404504 LCAO eigensolver (2599.30415s) started
T02 >> 1463042400.22405910 Potential matrix (56.04074s) started
T02 << 1463042401.66420007 Potential matrix (57.48088s) stopped
T02 >> 1463042401.66429496 DistributedAtomicCorrection (27.89191s) started
T02 << 1463042402.40203094 DistributedAtomicCorrection (28.62965s) stopped
T02 >> 1463042402.40208602 Distribute overlap matrix (257.14939s) started
T02 >> 1463042402.40212202 blocked summation (167.10758s) started
T02 << 1463042407.16779804 blocked summation (171.87326s) stopped
T02 >> 1463042407.17669296 Scalapack redistribute (89.66014s) started
T02 << 1463042409.22777295 Scalapack redistribute (91.71122s) stopped
T02 << 1463042409.22786498 Distribute overlap matrix (263.97517s) stopped
T02 >> 1463042409.23324394 Blacs Orbital Layouts (2150.40737s) started
T02 >> 1463042409.24187207 General diagonalize (2135.90988s) started
T02 << 1463042470.39803004 General diagonalize (2197.06604s) stopped
T02 >> 1463042470.39807296 Redistribute coefs (0.15006s) started
T02 << 1463042470.40270209 Redistribute coefs (0.15469s) stopped
T02 >> 1463042470.40274096 Send coefs to domains (14.00974s) started
T02 << 1463042470.66766810 Send coefs to domains (14.27467s) stopped
T02 << 1463042470.66835999 Blacs Orbital Layouts (2211.84249s) stopped
T02 >> 1463042470.66838789 Calculate projections (107.62850s) started
T02 << 1463042473.43397593 Calculate projections (110.39409s) stopped
T02 << 1463042473.43419194 LCAO eigensolver (2672.51430s) stopped
T02 >> 1463042474.87181902 Density (619.29196s) started
T02 >> 1463042474.87183404 Pseudo density (511.58897s) started
T02 >> 1463042474.87468290 Calculate density matrix (466.87316s) started
T02 << 1463042488.96843004 Calculate density matrix (480.96691s) stopped
T02 >> 1463042488.96848512 Construct density (44.03658s) started
T02 << 1463042490.30544806 Construct density (45.37354s) stopped
T02 >> 1463042490.31866288 Symmetrize density (0.00283s) started
T02 << 1463042490.31872010 Symmetrize density (0.00288s) stopped
T02 << 1463042490.32076907 Pseudo density (527.03791s) stopped
T02 >> 1463042490.32082701 Atomic density matrices (94.41231s) started
T02 << 1463042493.14359403 Atomic density matrices (97.23507s) stopped
T02 >> 1463042493.14363003 Multipole moments (0.27453s) started
T02 << 1463042493.15239406 Multipole moments (0.28329s) stopped
T02 >> 1463042493.15241790 Normalize (0.22439s) started
T02 << 1463042493.15797305 Normalize (0.22995s) stopped
T02 >> 1463042493.15801907 Mix (12.78927s) started
T02 << 1463042493.51677608 Mix (13.14803s) stopped
T02 << 1463042493.51684403 Density (637.93699s) stopped
T02 >> 1463042493.51687288 Hamiltonian (1513.83476s) started
T02 >> 1463042493.51688790 vbar (0.87119s) started
T02 << 1463042493.53907895 vbar (0.89338s) stopped
T02 >> 1463042493.53918409 XC 3D grid (912.81682s) started
T02 >> 1463042494.01404691 van der Waals (882.93358s) started
T02 >> 1463042494.12062812 semilocal (178.37845s) started
T02 << 1463042499.48545790 semilocal (183.74328s) stopped
T02 >> 1463042499.55698299 redistribute (89.67624s) started
T02 << 1463042500.57400799 redistribute (90.69327s) stopped
T02 >> 1463042500.57405901 libvdwxc nonlocal (609.01040s) started
T02 << 1463042519.70390296 libvdwxc nonlocal (628.14025s) stopped
T02 >> 1463042519.70396304 redistribute (90.69331s) started
T02 << 1463042521.24886394 redistribute (92.23821s) stopped
T02 << 1463042521.25026989 van der Waals (910.16980s) stopped
T02 << 1463042521.67521095 XC 3D grid (940.95284s) stopped
T02 >> 1463042521.67525911 Poisson (233.32010s) started
T02 << 1463042527.53045511 Poisson (239.17530s) stopped
T02 >> 1463042527.53052211 Hartree integrate/restrict (12.11124s) started
T02 << 1463042527.58205104 Hartree integrate/restrict (12.16277s) stopped
T02 >> 1463042527.58210206 Hartree integrate/restrict (12.16281s) started
T02 << 1463042527.90276694 Hartree integrate/restrict (12.48347s) stopped
T02 >> 1463042527.90285110 Atomic (167.93040s) started
T02 >> 1463042527.90548897 XC Correction (0.00112s) started
T02 << 1463042527.90551591 XC Correction (0.00115s) stopped
T02 << 1463042534.24075699 Atomic (174.26831s) stopped
T02 >> 1463042534.24089098 Communicate (186.77633s) started
T02 << 1463042539.53184390 Communicate (192.06728s) stopped
T02 << 1463042539.53188491 Hamiltonian (1559.84977s) stopped
T02 >> 1463042539.53191090 LCAO eigensolver (2672.51432s) started
T02 >> 1463042539.53192496 Potential matrix (57.48093s) started
T02 << 1463042540.97454405 Potential matrix (58.92355s) stopped
T02 >> 1463042540.97462893 DistributedAtomicCorrection (28.62969s) started
T02 << 1463042541.71610808 DistributedAtomicCorrection (29.37117s) stopped
T02 >> 1463042541.71615696 Distribute overlap matrix (263.97518s) started
T02 >> 1463042541.71619391 blocked summation (171.87330s) started
T02 << 1463042546.01433802 blocked summation (176.17144s) stopped
T02 >> 1463042546.02338600 Scalapack redistribute (91.71126s) started
T02 << 1463042548.34648991 Scalapack redistribute (94.03436s) stopped
T02 << 1463042548.34658194 Distribute overlap matrix (270.60560s) stopped
T02 >> 1463042548.35084701 Blacs Orbital Layouts (2211.84251s) started
T02 >> 1463042548.35911489 General diagonalize (2197.06607s) started
T02 << 1463042603.63871908 General diagonalize (2252.34567s) stopped
T02 >> 1463042603.63876200 Redistribute coefs (0.15472s) started
T02 << 1463042603.64327908 Redistribute coefs (0.15924s) stopped
T02 >> 1463042603.64331698 Send coefs to domains (14.27470s) started
T02 << 1463042603.75088191 Send coefs to domains (14.38227s) stopped
T02 << 1463042603.75146604 Blacs Orbital Layouts (2267.24313s) stopped
T02 >> 1463042603.75149393 Calculate projections (110.39414s) started
T02 << 1463042606.51520610 Calculate projections (113.15785s) stopped
T02 << 1463042606.51541805 LCAO eigensolver (2739.49782s) stopped
T02 >> 1463042607.95521092 Density (637.93700s) started
T02 >> 1463042607.95522499 Pseudo density (527.03795s) started
T02 >> 1463042607.95800805 Calculate density matrix (480.96695s) started
T02 << 1463042621.99056602 Calculate density matrix (494.99950s) stopped
T02 >> 1463042621.99062204 Construct density (45.37360s) started
T02 << 1463042623.32381797 Construct density (46.70679s) stopped
T02 >> 1463042623.33780289 Symmetrize density (0.00290s) started
T02 << 1463042623.33785892 Symmetrize density (0.00296s) stopped
T02 << 1463042623.33989692 Pseudo density (542.42262s) stopped
T02 >> 1463042623.33995509 Atomic density matrices (97.23510s) started
T02 << 1463042626.18693995 Atomic density matrices (100.08209s) stopped
T02 >> 1463042626.18697691 Multipole moments (0.28331s) started
T02 << 1463042626.19551992 Multipole moments (0.29185s) stopped
T02 >> 1463042626.19554400 Normalize (0.22998s) started
T02 << 1463042626.20108891 Normalize (0.23553s) stopped
T02 >> 1463042626.20115995 Mix (13.14810s) started
T02 << 1463042626.58524489 Mix (13.53218s) stopped
T02 << 1463042626.58527708 Density (656.56707s) stopped
T02 >> 1463042626.58530211 Hamiltonian (1559.84978s) started
T02 >> 1463042626.58531809 vbar (0.89344s) started
T02 << 1463042626.60837293 vbar (0.91650s) stopped
T02 >> 1463042626.60847402 XC 3D grid (940.95288s) started
T02 >> 1463042627.08815193 van der Waals (910.16986s) started
T02 >> 1463042627.19030499 semilocal (183.74342s) started
T02 << 1463042632.69730997 semilocal (189.25042s) stopped
T02 >> 1463042632.77188706 redistribute (92.23825s) started
T02 << 1463042633.66329288 redistribute (93.12966s) stopped
T02 >> 1463042633.66334701 libvdwxc nonlocal (628.14029s) started
T02 << 1463042651.78378391 libvdwxc nonlocal (646.26073s) stopped
T02 >> 1463042651.78385806 redistribute (93.12969s) started
T02 << 1463042653.61503410 redistribute (94.96087s) stopped
T02 << 1463042653.61642909 van der Waals (936.69813s) stopped
T02 << 1463042654.04080105 XC 3D grid (968.38521s) stopped
T02 >> 1463042654.04084206 Poisson (239.17535s) started
T02 << 1463042659.79978204 Poisson (244.93429s) stopped
T02 >> 1463042659.79987192 Hartree integrate/restrict (12.48351s) started
T02 << 1463042659.83529091 Hartree integrate/restrict (12.51893s) stopped
T02 >> 1463042659.83536601 Hartree integrate/restrict (12.51897s) started
T02 << 1463042660.16614699 Hartree integrate/restrict (12.84975s) stopped
T02 >> 1463042660.16622210 Atomic (174.26834s) started
T02 >> 1463042660.16840291 XC Correction (0.00116s) started
T02 << 1463042660.16842198 XC Correction (0.00118s) stopped
T02 << 1463042666.13188601 Atomic (180.23400s) stopped
T02 >> 1463042666.13197708 Communicate (192.06731s) started
T02 << 1463042671.29549408 Communicate (197.23083s) stopped
T02 << 1463042671.29552102 Hamiltonian (1604.56000s) stopped
T02 >> 1463042671.29554105 LCAO eigensolver (2739.49784s) started
T02 >> 1463042671.29555392 Potential matrix (58.92360s) started
T02 << 1463042672.73783493 Potential matrix (60.36588s) stopped
T02 >> 1463042672.73790503 DistributedAtomicCorrection (29.37121s) started
T02 << 1463042673.45697308 DistributedAtomicCorrection (30.09028s) stopped
T02 >> 1463042673.45704198 Distribute overlap matrix (270.60562s) started
T02 >> 1463042673.45706391 blocked summation (176.17148s) started
T02 << 1463042677.82788110 blocked summation (180.54230s) stopped
T02 >> 1463042677.83742309 Scalapack redistribute (94.03440s) started
T02 << 1463042680.10984302 Scalapack redistribute (96.30682s) stopped
T02 << 1463042680.10994792 Distribute overlap matrix (277.25852s) stopped
T02 >> 1463042680.11455202 Blacs Orbital Layouts (2267.24315s) started
T02 >> 1463042680.12311101 General diagonalize (2252.34571s) started
T02 << 1463042736.01384497 General diagonalize (2308.23644s) stopped
T02 >> 1463042736.01389790 Redistribute coefs (0.15927s) started
T02 << 1463042736.01925111 Redistribute coefs (0.16462s) stopped
T02 >> 1463042736.01930499 Send coefs to domains (14.38230s) started
T02 << 1463042736.12875199 Send coefs to domains (14.49175s) stopped
T02 << 1463042736.12920809 Blacs Orbital Layouts (2323.25780s) stopped
T02 >> 1463042736.12927389 Calculate projections (113.15791s) started
T02 << 1463042738.88940501 Calculate projections (115.91804s) stopped
T02 << 1463042738.88982892 LCAO eigensolver (2807.09213s) stopped
T02 >> 1463042740.32785702 Density (656.56708s) started
T02 >> 1463042740.32787299 Pseudo density (542.42267s) started
T02 >> 1463042740.33111691 Calculate density matrix (494.99954s) started
T02 << 1463042754.34028292 Calculate density matrix (509.00870s) stopped
T02 >> 1463042754.34036803 Construct density (46.70685s) started
T02 << 1463042755.67200089 Construct density (48.03848s) stopped
T02 >> 1463042755.68797708 Symmetrize density (0.00298s) started
T02 << 1463042755.68805003 Symmetrize density (0.00305s) stopped
T02 << 1463042755.69017100 Pseudo density (557.78497s) stopped
T02 >> 1463042755.69023991 Atomic density matrices (100.08211s) started
T02 << 1463042758.56771398 Atomic density matrices (102.95959s) stopped
T02 >> 1463042758.56775594 Multipole moments (0.29187s) started
T02 << 1463042758.57620096 Multipole moments (0.30031s) stopped
T02 >> 1463042758.57622600 Normalize (0.23558s) started
T02 << 1463042758.58284211 Normalize (0.24219s) stopped
T02 >> 1463042758.58289409 Mix (13.53221s) started
T02 << 1463042758.94543004 Mix (13.89475s) stopped
T02 << 1463042758.94549489 Density (675.18472s) stopped
T02 >> 1463042758.94552302 Hamiltonian (1604.56001s) started
T02 >> 1463042758.94553900 vbar (0.91656s) started
T02 << 1463042758.97854805 vbar (0.94957s) stopped
T02 >> 1463042758.97875810 XC 3D grid (968.38524s) started
T02 >> 1463042759.43151093 van der Waals (936.69818s) started
T02 >> 1463042759.53749895 semilocal (189.25047s) started
T02 << 1463042764.87681508 semilocal (194.58979s) stopped
T02 >> 1463042764.94846511 redistribute (94.96091s) started
T02 << 1463042765.94607496 redistribute (95.95852s) stopped
T02 >> 1463042765.94614291 libvdwxc nonlocal (646.26078s) started
T02 << 1463042784.62609005 libvdwxc nonlocal (664.94073s) stopped
T02 >> 1463042784.62614393 redistribute (95.95856s) started
T02 << 1463042786.16289711 redistribute (97.49531s) stopped
T02 << 1463042786.16432405 van der Waals (963.43099s) stopped
T02 << 1463042786.58584094 XC 3D grid (995.99232s) stopped
T02 >> 1463042786.58589196 Poisson (244.93436s) started
T02 << 1463042792.36466599 Poisson (250.71314s) stopped
T02 >> 1463042792.36476707 Hartree integrate/restrict (12.84979s) started
T02 << 1463042792.40635204 Hartree integrate/restrict (12.89137s) stopped
T02 >> 1463042792.40640306 Hartree integrate/restrict (12.89140s) started
T02 << 1463042792.72538805 Hartree integrate/restrict (13.21039s) stopped
T02 >> 1463042792.72547412 Atomic (180.23402s) started
T02 >> 1463042792.72797799 XC Correction (0.00119s) started
T02 << 1463042792.72799802 XC Correction (0.00121s) stopped
T02 << 1463042798.72457194 Atomic (186.23312s) stopped
T02 >> 1463042798.72468400 Communicate (197.23084s) started
T02 << 1463042803.86543298 Communicate (202.37159s) stopped
T02 << 1463042803.86546302 Hamiltonian (1649.47995s) stopped
T02 >> 1463042803.86548710 LCAO eigensolver (2807.09215s) started
T02 >> 1463042803.86549997 Potential matrix (60.36592s) started
T02 << 1463042805.30244803 Potential matrix (61.80287s) stopped
T02 >> 1463042805.30254793 DistributedAtomicCorrection (30.09032s) started
T02 << 1463042806.04592800 DistributedAtomicCorrection (30.83370s) stopped
T02 >> 1463042806.04600692 Distribute overlap matrix (277.25854s) started
T02 >> 1463042806.04603195 blocked summation (180.54233s) started
T02 << 1463042810.36722803 blocked summation (184.86352s) stopped
T02 >> 1463042810.37685704 Scalapack redistribute (96.30688s) started
T02 << 1463042812.76653504 Scalapack redistribute (98.69656s) stopped
T02 << 1463042812.76666307 Distribute overlap matrix (283.97919s) stopped
T02 >> 1463042812.77096891 Blacs Orbital Layouts (2323.25782s) started
T02 >> 1463042812.77924609 General diagonalize (2308.23649s) started
T02 << 1463042864.06971097 General diagonalize (2359.52695s) stopped
T02 >> 1463042864.06976199 Redistribute coefs (0.16466s) started
T02 << 1463042864.07470989 Redistribute coefs (0.16961s) stopped
T02 >> 1463042864.07475805 Send coefs to domains (14.49179s) started
T02 << 1463042864.25601602 Send coefs to domains (14.67305s) stopped
T02 << 1463042864.25637102 Blacs Orbital Layouts (2374.74322s) stopped
T02 >> 1463042864.25643301 Calculate projections (115.91810s) started
T02 << 1463042867.01663399 Calculate projections (118.67830s) stopped
T02 << 1463042867.01696610 LCAO eigensolver (2870.24363s) stopped
T02 >> 1463042868.46085811 Density (675.18473s) started
T02 >> 1463042868.46087503 Pseudo density (557.78502s) started
T02 >> 1463042868.46474504 Calculate density matrix (509.00875s) started
T02 << 1463042882.47221088 Calculate density matrix (523.01622s) stopped
T02 >> 1463042882.47228003 Construct density (48.03854s) started
T02 << 1463042883.81017804 Construct density (49.37644s) stopped
T02 >> 1463042883.82673693 Symmetrize density (0.00307s) started
T02 << 1463042883.82681108 Symmetrize density (0.00314s) stopped
T02 << 1463042883.82892203 Pseudo density (573.15307s) stopped
T02 >> 1463042883.82898688 Atomic density matrices (102.95962s) started
T02 << 1463042886.67452002 Atomic density matrices (105.80515s) stopped
T02 >> 1463042886.67456007 Multipole moments (0.30033s) started
T02 << 1463042886.68353200 Multipole moments (0.30930s) stopped
T02 >> 1463042886.68355703 Normalize (0.24223s) started
T02 << 1463042886.69136405 Normalize (0.25004s) stopped
T02 >> 1463042886.69141698 Mix (13.89481s) started
T02 << 1463042887.08747697 Mix (14.29087s) stopped
T02 << 1463042887.08753705 Density (693.81141s) stopped
T02 >> 1463042887.08756399 Hamiltonian (1649.47996s) started
T02 >> 1463042887.08757901 vbar (0.94969s) started
T02 << 1463042887.11803603 vbar (0.98014s) stopped
T02 >> 1463042887.11826301 XC 3D grid (995.99236s) started
T02 >> 1463042887.56176496 van der Waals (963.43104s) started
T02 >> 1463042887.66894794 semilocal (194.58986s) started
T02 << 1463042893.01737189 semilocal (199.93829s) stopped
T02 >> 1463042893.09140110 redistribute (97.49536s) started
T02 << 1463042894.15236306 redistribute (98.55632s) stopped
T02 >> 1463042894.15244889 libvdwxc nonlocal (664.94077s) started
T02 << 1463042912.77226210 libvdwxc nonlocal (683.56058s) stopped
T02 >> 1463042912.77232695 redistribute (98.55637s) started
T02 << 1463042914.29467607 redistribute (100.07872s) stopped
T02 << 1463042914.29612303 van der Waals (990.16540s) stopped
T02 << 1463042914.71854901 XC 3D grid (1023.59265s) stopped
T02 >> 1463042914.71860003 Poisson (250.71322s) started
T02 << 1463042919.21918511 Poisson (255.21380s) stopped
T02 >> 1463042919.21932292 Hartree integrate/restrict (13.21042s) started
T02 << 1463042919.25915694 Hartree integrate/restrict (13.25026s) stopped
T02 >> 1463042919.25926995 Hartree integrate/restrict (13.25033s) started
T02 << 1463042919.58313894 Hartree integrate/restrict (13.57420s) stopped
T02 >> 1463042919.58322597 Atomic (186.23315s) started
T02 >> 1463042919.58556604 XC Correction (0.00122s) started
T02 << 1463042919.58558893 XC Correction (0.00125s) stopped
T02 << 1463042925.52792501 Atomic (192.17785s) stopped
T02 >> 1463042925.52802706 Communicate (202.37161s) started
T02 << 1463042930.62068009 Communicate (207.46427s) stopped
T02 << 1463042930.62071490 Hamiltonian (1693.01311s) stopped
T02 >> 1463042930.62073898 LCAO eigensolver (2870.24365s) started
T02 >> 1463042930.62075210 Potential matrix (61.80293s) started
T02 << 1463042932.05799794 Potential matrix (63.24017s) stopped
T02 >> 1463042932.05809689 DistributedAtomicCorrection (30.83374s) started
T02 << 1463042932.79106593 DistributedAtomicCorrection (31.56671s) stopped
T02 >> 1463042932.79114509 Distribute overlap matrix (283.97921s) started
T02 >> 1463042932.79116893 blocked summation (184.86356s) started
T02 << 1463042937.17063904 blocked summation (189.24303s) stopped
T02 >> 1463042937.18006206 Scalapack redistribute (98.69663s) started
T02 << 1463042939.43205404 Scalapack redistribute (100.94862s) stopped
T02 << 1463042939.43215895 Distribute overlap matrix (290.62022s) stopped
T02 >> 1463042939.43681598 Blacs Orbital Layouts (2374.74325s) started
T02 >> 1463042939.44521403 General diagonalize (2359.52699s) started
T02 << 1463042994.16976905 General diagonalize (2414.25155s) stopped
T02 >> 1463042994.16982007 Redistribute coefs (0.16965s) started
T02 << 1463042994.17470407 Redistribute coefs (0.17453s) stopped
T02 >> 1463042994.17475295 Send coefs to domains (14.67310s) started
T02 << 1463042994.27544689 Send coefs to domains (14.77379s) stopped
T02 << 1463042994.27580810 Blacs Orbital Layouts (2429.58224s) stopped
T02 >> 1463042994.27587008 Calculate projections (118.67836s) started
T02 << 1463042997.03541303 Calculate projections (121.43790s) stopped
T02 << 1463042997.03574204 LCAO eigensolver (2936.65865s) stopped
T02 >> 1463042998.47509599 Density (693.81142s) started
T02 >> 1463042998.47511292 Pseudo density (573.15312s) started
T02 >> 1463042998.47782207 Calculate density matrix (523.01626s) started
T02 << 1463043012.48617911 Calculate density matrix (537.02462s) stopped
T02 >> 1463043012.48625588 Construct density (49.37650s) started
T02 << 1463043013.82596493 Construct density (50.71621s) stopped
T02 >> 1463043013.84244895 Symmetrize density (0.00316s) started
T02 << 1463043013.84253192 Symmetrize density (0.00324s) stopped
T02 << 1463043013.84463692 Pseudo density (588.52264s) stopped
T02 >> 1463043013.84470606 Atomic density matrices (105.80518s) started
T02 << 1463043016.71181607 Atomic density matrices (108.67229s) stopped
T02 >> 1463043016.71185398 Multipole moments (0.30932s) started
T02 << 1463043016.72075295 Multipole moments (0.31822s) stopped
T02 >> 1463043016.72077703 Normalize (0.25008s) started
T02 << 1463043016.72704506 Normalize (0.25634s) stopped
T02 >> 1463043016.72712898 Mix (14.29093s) started
T02 << 1463043017.16413212 Mix (14.72793s) stopped
T02 << 1463043017.16421604 Density (712.50054s) stopped
T02 >> 1463043017.16424990 Hamiltonian (1693.01313s) started
T02 >> 1463043017.16426992 vbar (0.98028s) started
T02 << 1463043017.18698192 vbar (1.00299s) stopped
T02 >> 1463043017.18706298 XC 3D grid (1023.59269s) started
T02 >> 1463043017.65617704 van der Waals (990.16544s) started
T02 >> 1463043017.76517391 semilocal (199.93844s) started
T02 << 1463043023.11800408 semilocal (205.29127s) stopped
T02 >> 1463043023.18934011 redistribute (100.07877s) started
T02 << 1463043024.20567894 redistribute (101.09511s) stopped
T02 >> 1463043024.20574903 libvdwxc nonlocal (683.56063s) started
T02 << 1463043043.31123900 libvdwxc nonlocal (702.66612s) stopped
T02 >> 1463043043.31131697 redistribute (101.09515s) started
T02 << 1463043044.85107493 redistribute (102.63491s) stopped
T02 << 1463043044.85244989 van der Waals (1017.36172s) stopped
T02 << 1463043045.27712393 XC 3D grid (1051.68275s) stopped
T02 >> 1463043045.27717495 Poisson (255.21391s) started
T02 << 1463043049.70529699 Poisson (259.64203s) stopped
T02 >> 1463043049.70536208 Hartree integrate/restrict (13.57424s) started
T02 << 1463043049.75702596 Hartree integrate/restrict (13.62590s) stopped
T02 >> 1463043049.75708294 Hartree integrate/restrict (13.62594s) started
T02 << 1463043050.08357096 Hartree integrate/restrict (13.95243s) stopped
T02 >> 1463043050.08366299 Atomic (192.17787s) started
T02 >> 1463043050.08610892 XC Correction (0.00126s) started
T02 << 1463043050.08613396 XC Correction (0.00129s) stopped
T02 << 1463043056.07489300 Atomic (198.16910s) stopped
T02 >> 1463043056.07499790 Communicate (207.46429s) started
T02 << 1463043060.77686000 Communicate (212.16615s) stopped
T02 << 1463043060.77689099 Hamiltonian (1736.62577s) stopped
T02 >> 1463043060.77691388 LCAO eigensolver (2936.65867s) started
T02 >> 1463043060.77692699 Potential matrix (63.24023s) started
T02 << 1463043062.22205901 Potential matrix (64.68536s) stopped
T02 >> 1463043062.22214603 DistributedAtomicCorrection (31.56675s) started
T02 << 1463043062.96964312 DistributedAtomicCorrection (32.31425s) stopped
T02 >> 1463043062.96972704 Distribute overlap matrix (290.62024s) started
T02 >> 1463043062.96975207 blocked summation (189.24307s) started
T02 << 1463043067.25802588 blocked summation (193.53135s) stopped
T02 >> 1463043067.26730299 Scalapack redistribute (100.94867s) started
T02 << 1463043069.59814906 Scalapack redistribute (103.27952s) stopped
T02 << 1463043069.59827209 Distribute overlap matrix (297.24878s) stopped
T02 >> 1463043069.60362601 Blacs Orbital Layouts (2429.58226s) started
T02 >> 1463043069.61230612 General diagonalize (2414.25159s) started
T02 << 1463043124.28608489 General diagonalize (2468.92537s) stopped
T02 >> 1463043124.28613710 Redistribute coefs (0.17457s) started
T02 << 1463043124.29094410 Redistribute coefs (0.17938s) stopped
T02 >> 1463043124.29099202 Send coefs to domains (14.77384s) started
T02 << 1463043124.57562900 Send coefs to domains (15.05848s) stopped
T02 << 1463043124.57603312 Blacs Orbital Layouts (2484.55467s) stopped
T02 >> 1463043124.57609105 Calculate projections (121.43796s) started
T02 << 1463043127.33493400 Calculate projections (124.19680s) stopped
T02 << 1463043127.33526897 LCAO eigensolver (3003.21702s) stopped
T02 << 1463043128.76998091 SCF-cycle (5514.86305s) stopped
T02 >> 1463043132.97447705 Force calculation (509.23098s) started
T02 >> 1463043132.97456789 LCAO forces (409.64392s) started
T02 >> 1463043132.97493601 Initial (0.00016s) started
T02 << 1463043132.97494698 Initial (0.00017s) stopped
T02 >> 1463043132.98103905 Get density matrix (220.95214s) started
T02 << 1463043142.11812592 Get density matrix (230.08923s) stopped
T02 >> 1463043142.11818790 Potential (58.42938s) started
T02 << 1463043151.85541606 Potential (68.16661s) stopped
T02 >> 1463043151.85549307 Get density matrix (230.08928s) started
T02 << 1463043179.69468498 Get density matrix (257.92847s) stopped
T02 >> 1463043179.69475698 Prepare TCI loop (13.68571s) started
T02 >> 1463043179.69532704 Get neighbors (12.31844s) started
T02 << 1463043181.99961400 Get neighbors (14.62273s) stopped
T02 >> 1463043181.99987102 broadcast dH (1.36239s) started
T02 << 1463043182.01125312 broadcast dH (1.37377s) stopped
T02 << 1463043182.01129603 Prepare TCI loop (16.00225s) stopped
T02 >> 1463043182.01131392 Not so complicated loop (37.13138s) started
T02 << 1463043188.63862395 Not so complicated loop (43.75869s) stopped
T02 >> 1463043188.78261209 Complicated loop (78.65965s) started
T02 << 1463043202.67083907 Complicated loop (92.54788s) stopped
T02 >> 1463043202.68282604 Wait for sum (0.00063s) started
T02 << 1463043202.68291807 Wait for sum (0.00072s) stopped
T02 << 1463043202.68293190 LCAO forces (479.35228s) stopped
T02 << 1463043219.15932608 Force calculation (595.41583s) stopped
T02 >> 1463043219.17639589 Initialization (774.54073s) started
T02 << 1463043219.17656708 Initialization (774.54090s) stopped
T02 >> 1463043219.17685890 Initialization (774.54092s) started
T02 << 1463043219.17699194 Initialization (774.54105s) stopped
T02 >> 1463043219.17712903 Initialization (774.54107s) started
T02 << 1463043219.17725992 Initialization (774.54120s) stopped
T02 >> 1463043239.55379510 Initialization (774.54121s) started
T02 >> 1463043239.59556103 Basic WFS set positions (0.59347s) started
T02 >> 1463043239.59558511 Redistribute (0.00090s) started
T02 << 1463043239.60051894 Redistribute (0.00583s) stopped
T02 << 1463043239.69427705 Basic WFS set positions (0.69219s) stopped
T02 >> 1463043239.69431305 Basis functions set positions (12.80722s) started
T02 << 1463043241.66754293 Basis functions set positions (14.78045s) stopped
T02 >> 1463043241.66845393 TCI: Calculate S, T, P (122.65651s) started
T02 << 1463043260.30829096 TCI: Calculate S, T, P (141.29635s) stopped
T02 >> 1463043260.30837893 blocked summation (126.45685s) started
T02 << 1463043280.03444195 blocked summation (146.18291s) stopped
T02 >> 1463043280.04445100 Scalapack redistribute (32.06096s) started
T02 << 1463043284.50284791 Scalapack redistribute (36.51936s) stopped
T02 >> 1463043284.50394511 blocked summation (146.18297s) started
T02 << 1463043285.52719593 blocked summation (147.20622s) stopped
T02 >> 1463043285.53663492 Scalapack redistribute (36.51941s) started
T02 << 1463043285.91576695 Scalapack redistribute (36.89854s) stopped
T02 >> 1463043285.91798401 Redistribute (0.00775s) started
T02 << 1463043285.91880488 Redistribute (0.00857s) stopped
T02 >> 1463043287.48943806 Redistribute (0.00859s) started
T02 << 1463043287.49072099 Redistribute (0.00987s) stopped
T02 >> 1463043287.51140404 LCAO WFS Initialize (461.18123s) started
T02 >> 1463043287.51148701 Density initialize from wavefunctions (87.53157s) started
T02 >> 1463043287.51598692 Calculate density matrix (60.76783s) started
T02 << 1463043297.40358806 Calculate density matrix (70.65543s) stopped
T02 >> 1463043297.40365601 Construct density (8.00661s) started
T02 << 1463043298.73911190 Construct density (9.34206s) stopped
T02 >> 1463043298.75290394 Symmetrize density (0.00050s) started
T02 << 1463043298.75297499 Symmetrize density (0.00057s) stopped
T02 << 1463043301.92128992 Density initialize from wavefunctions (101.94137s) stopped
T02 >> 1463043301.92157888 Hamiltonian (372.67209s) started
T02 >> 1463043301.92159700 vbar (0.16798s) started
T02 << 1463043301.95754290 vbar (0.20393s) stopped
T02 >> 1463043301.95764208 XC 3D grid (192.72418s) started
T02 >> 1463043302.39349890 van der Waals (186.40965s) started
T02 >> 1463043302.49811602 semilocal (38.21502s) started
T02 << 1463043307.95523000 semilocal (43.67213s) stopped
T02 >> 1463043308.02421904 redistribute (18.53204s) started
T02 << 1463043308.92838693 redistribute (19.43621s) stopped
T02 >> 1463043308.92845798 libvdwxc nonlocal (128.43952s) started
T02 << 1463043327.52495098 libvdwxc nonlocal (147.03601s) stopped
T02 >> 1463043327.52503204 redistribute (19.43625s) started
T02 << 1463043329.04898190 redistribute (20.96020s) stopped
T02 << 1463043329.05003190 van der Waals (213.06618s) stopped
T02 << 1463043329.46951103 XC 3D grid (220.23605s) stopped
T02 >> 1463043329.46956205 Poisson (96.47727s) started
T02 << 1463043340.27202201 Poisson (107.27973s) stopped
T02 >> 1463043340.27208805 Hartree integrate/restrict (2.61901s) started
T02 << 1463043340.31824088 Hartree integrate/restrict (2.66516s) stopped
T02 >> 1463043340.31828690 Hartree integrate/restrict (2.66519s) started
T02 << 1463043340.63778210 Hartree integrate/restrict (2.98469s) stopped
T02 >> 1463043340.63786507 Atomic (44.47850s) started
T02 >> 1463043340.64091611 XC Correction (0.00026s) started
T02 << 1463043340.64094591 XC Correction (0.00029s) stopped
T02 << 1463043348.04144192 Atomic (51.88207s) stopped
T02 >> 1463043348.04166603 Communicate (36.18093s) started
T02 << 1463043352.31192899 Communicate (40.45119s) stopped
T02 << 1463043352.31196499 Hamiltonian (423.06247s) stopped
T02 << 1463043352.31197906 LCAO WFS Initialize (525.98180s) stopped
T02 << 1463043352.32441092 Initialization (887.31183s) stopped
T02 >> 1463043352.35190010 SCF-cycle (5514.86308s) started
T02 >> 1463043352.35194707 LCAO eigensolver (3003.21704s) started
T02 >> 1463043352.35196090 Potential matrix (64.68541s) started
T02 << 1463043353.79795504 Potential matrix (66.13140s) stopped
T02 >> 1463043353.79805803 DistributedAtomicCorrection (32.31429s) started
T02 << 1463043354.55220389 DistributedAtomicCorrection (33.06844s) stopped
T02 >> 1463043354.55225301 Distribute overlap matrix (297.24879s) started
T02 >> 1463043354.55228996 blocked summation (193.53138s) started
T02 << 1463043359.14071798 blocked summation (198.11981s) stopped
T02 >> 1463043359.15093994 Scalapack redistribute (103.27958s) started
T02 << 1463043361.26636291 Scalapack redistribute (105.39501s) stopped
T02 << 1463043361.26647091 Distribute overlap matrix (303.96301s) stopped
T02 >> 1463043361.27120304 Blacs Orbital Layouts (2484.55469s) started
T02 >> 1463043361.27955508 General diagonalize (2468.92541s) started
T02 << 1463043418.59090209 General diagonalize (2526.23676s) stopped
T02 >> 1463043418.59095502 Redistribute coefs (0.17941s) started
T02 << 1463043418.59485888 Redistribute coefs (0.18332s) stopped
T02 >> 1463043418.59490609 Send coefs to domains (15.05853s) started
T02 << 1463043418.71907210 Send coefs to domains (15.18269s) stopped
T02 << 1463043418.71934104 Blacs Orbital Layouts (2542.00283s) stopped
T02 >> 1463043418.71937799 Calculate projections (124.19687s) started
T02 << 1463043421.51779294 Calculate projections (126.99528s) stopped
T02 << 1463043421.51819801 LCAO eigensolver (3072.38329s) stopped
T02 >> 1463043422.95684791 Density (712.50056s) started
T02 >> 1463043422.95686412 Pseudo density (588.52270s) started
T02 >> 1463043422.96113801 Calculate density matrix (537.02467s) started
T02 << 1463043436.90145111 Calculate density matrix (550.96498s) stopped
T02 >> 1463043436.90153289 Construct density (50.71627s) started
T02 << 1463043438.24178696 Construct density (52.05652s) stopped
T02 >> 1463043438.25607204 Symmetrize density (0.00326s) started
T02 << 1463043438.25615191 Symmetrize density (0.00334s) stopped
T02 << 1463043438.25799298 Pseudo density (603.82383s) stopped
T02 >> 1463043438.25805902 Atomic density matrices (108.67232s) started
T02 << 1463043441.06661510 Atomic density matrices (111.48087s) stopped
T02 >> 1463043441.06665707 Multipole moments (0.31824s) started
T02 << 1463043441.07565093 Multipole moments (0.32723s) stopped
T02 >> 1463043441.07567501 Normalize (0.25641s) started
T02 << 1463043441.08233190 Normalize (0.26307s) stopped
T02 >> 1463043441.08238912 Mix (14.72801s) started
T02 << 1463043441.39631796 Mix (15.04194s) stopped
T02 << 1463043441.39637804 Density (730.94009s) stopped
T02 >> 1463043441.39640498 Hamiltonian (1736.62578s) started
T02 >> 1463043441.39642000 vbar (1.00303s) started
T02 << 1463043441.41880703 vbar (1.02541s) stopped
T02 >> 1463043441.41896796 XC 3D grid (1051.68279s) started
T02 >> 1463043441.90033603 van der Waals (1017.36176s) started
T02 >> 1463043442.00460005 semilocal (205.29141s) started
T02 << 1463043447.37552309 semilocal (210.66233s) stopped
T02 >> 1463043447.44507909 redistribute (102.63495s) started
T02 << 1463043448.46241689 redistribute (103.65229s) stopped
T02 >> 1463043448.46246791 libvdwxc nonlocal (702.66617s) started
T02 << 1463043467.03973699 libvdwxc nonlocal (721.24344s) stopped
T02 >> 1463043467.03980207 redistribute (103.65233s) started
T02 << 1463043468.63988590 redistribute (105.25241s) stopped
T02 << 1463043468.64096093 van der Waals (1044.10239s) stopped
T02 << 1463043469.06235695 XC 3D grid (1079.32618s) stopped
T02 >> 1463043469.06240702 Poisson (259.64208s) started
T02 << 1463043474.86420107 Poisson (265.44387s) stopped
T02 >> 1463043474.86429501 Hartree integrate/restrict (13.95246s) started
T02 << 1463043474.90358901 Hartree integrate/restrict (13.99176s) stopped
T02 >> 1463043474.90368009 Hartree integrate/restrict (13.99182s) started
T02 << 1463043475.22890210 Hartree integrate/restrict (14.31704s) stopped
T02 >> 1463043475.22899294 Atomic (198.16913s) started
T02 >> 1463043475.23162293 XC Correction (0.00130s) started
T02 << 1463043475.23165011 XC Correction (0.00133s) stopped
T02 << 1463043481.62006807 Atomic (204.56020s) stopped
T02 >> 1463043481.62019801 Communicate (212.16617s) started
T02 << 1463043486.97541094 Communicate (217.52138s) stopped
T02 << 1463043486.97544289 Hamiltonian (1782.20482s) stopped
T02 >> 1463043486.97546792 LCAO eigensolver (3072.38331s) started
T02 >> 1463043486.97548103 Potential matrix (66.13146s) started
T02 << 1463043488.41595602 Potential matrix (67.57194s) stopped
T02 >> 1463043488.41605806 DistributedAtomicCorrection (33.06848s) started
T02 << 1463043489.14876890 DistributedAtomicCorrection (33.80119s) stopped
T02 >> 1463043489.14881897 Distribute overlap matrix (303.96302s) started
T02 >> 1463043489.14885497 blocked summation (198.11985s) started
T02 << 1463043493.46191502 blocked summation (202.43291s) stopped
T02 >> 1463043493.47162104 Scalapack redistribute (105.39505s) started
T02 << 1463043495.70310712 Scalapack redistribute (107.62653s) stopped
T02 << 1463043495.70316601 Distribute overlap matrix (310.51737s) stopped
T02 >> 1463043495.70825195 Blacs Orbital Layouts (2542.00285s) started
T02 >> 1463043495.71620893 General diagonalize (2526.23680s) started
T02 << 1463043549.07150412 General diagonalize (2579.59210s) stopped
T02 >> 1463043549.07155490 Redistribute coefs (0.18335s) started
T02 << 1463043549.07565808 Redistribute coefs (0.18746s) stopped
T02 >> 1463043549.07570410 Send coefs to domains (15.18274s) started
T02 << 1463043549.18355489 Send coefs to domains (15.29059s) stopped
T02 << 1463043549.18378901 Blacs Orbital Layouts (2595.47838s) stopped
T02 >> 1463043549.18382311 Calculate projections (126.99538s) started
T02 << 1463043551.98298812 Calculate projections (129.79455s) stopped
T02 << 1463043551.98337698 LCAO eigensolver (3137.39122s) stopped
T02 >> 1463043553.42264891 Density (730.94010s) started
T02 >> 1463043553.42266512 Pseudo density (603.82388s) started
T02 >> 1463043553.42725396 Calculate density matrix (550.96503s) started
T02 << 1463043567.28888607 Calculate density matrix (564.82667s) stopped
T02 >> 1463043567.28895998 Construct density (52.05658s) started
T02 << 1463043568.63185191 Construct density (53.39947s) stopped
T02 >> 1463043568.64597106 Symmetrize density (0.00336s) started
T02 << 1463043568.64605403 Symmetrize density (0.00344s) stopped
T02 << 1463043568.64788294 Pseudo density (619.04910s) stopped
T02 >> 1463043568.64794898 Atomic density matrices (111.48090s) started
T02 << 1463043571.46731496 Atomic density matrices (114.30027s) stopped
T02 >> 1463043571.46735311 Multipole moments (0.32725s) started
T02 << 1463043571.47599411 Multipole moments (0.33589s) stopped
T02 >> 1463043571.47601795 Normalize (0.26311s) started
T02 << 1463043571.48269296 Normalize (0.26978s) stopped
T02 >> 1463043571.48274493 Mix (15.04200s) started
T02 << 1463043571.83804202 Mix (15.39730s) stopped
T02 << 1463043571.83810902 Density (749.35556s) stopped
T02 >> 1463043571.83814096 Hamiltonian (1782.20483s) started
T02 >> 1463043571.83815789 vbar (1.02551s) started
T02 << 1463043571.86774111 vbar (1.05509s) stopped
T02 >> 1463043571.86787891 XC 3D grid (1079.32622s) started
T02 >> 1463043572.32620311 van der Waals (1044.10243s) started
T02 >> 1463043572.43309498 semilocal (210.66242s) started
T02 << 1463043577.86049795 semilocal (216.08983s) stopped
T02 >> 1463043577.93079495 redistribute (105.25246s) started
T02 << 1463043578.88882899 redistribute (106.21049s) stopped
T02 >> 1463043578.88887095 libvdwxc nonlocal (721.24349s) started
T02 << 1463043596.98718095 libvdwxc nonlocal (739.34180s) stopped
T02 >> 1463043596.98723602 redistribute (106.21052s) started
T02 << 1463043598.88150191 redistribute (108.10479s) stopped
T02 << 1463043598.88255906 van der Waals (1070.65878s) stopped
T02 << 1463043599.30600190 XC 3D grid (1106.76434s) stopped
T02 >> 1463043599.30604291 Poisson (265.44394s) started
T02 << 1463043605.08620191 Poisson (271.22410s) stopped
T02 >> 1463043605.08629704 Hartree integrate/restrict (14.31708s) started
T02 << 1463043605.12232208 Hartree integrate/restrict (14.35311s) stopped
T02 >> 1463043605.12242007 Hartree integrate/restrict (14.35317s) started
T02 << 1463043605.44915700 Hartree integrate/restrict (14.67991s) stopped
T02 >> 1463043605.44922996 Atomic (204.56023s) started
T02 >> 1463043605.45139909 XC Correction (0.00134s) started
T02 << 1463043605.45141697 XC Correction (0.00136s) stopped
T02 << 1463043611.49674201 Atomic (210.60774s) stopped
T02 >> 1463043611.49682999 Communicate (217.52140s) started
T02 << 1463043616.49153590 Communicate (222.51611s) stopped
T02 << 1463043616.49156404 Hamiltonian (1826.85826s) stopped
T02 >> 1463043616.49158502 LCAO eigensolver (3137.39124s) started
T02 >> 1463043616.49159789 Potential matrix (67.57200s) started
T02 << 1463043617.93483400 Potential matrix (69.01523s) stopped
T02 >> 1463043617.93491912 DistributedAtomicCorrection (33.80123s) started
T02 << 1463043618.65967298 DistributedAtomicCorrection (34.52598s) stopped
T02 >> 1463043618.65973997 Distribute overlap matrix (310.51738s) started
T02 >> 1463043618.65976310 blocked summation (202.43295s) started
T02 << 1463043622.94209790 blocked summation (206.71528s) stopped
T02 >> 1463043622.95234394 Scalapack redistribute (107.62657s) started
T02 << 1463043625.21339607 Scalapack redistribute (109.88763s) stopped
T02 << 1463043625.21350503 Distribute overlap matrix (317.07115s) stopped
T02 >> 1463043625.21790099 Blacs Orbital Layouts (2595.47840s) started
T02 >> 1463043625.22574306 General diagonalize (2579.59214s) started
T02 << 1463043680.22117400 General diagonalize (2634.58757s) stopped
T02 >> 1463043680.22122002 Redistribute coefs (0.18749s) started
T02 << 1463043680.22425699 Redistribute coefs (0.19053s) stopped
T02 >> 1463043680.22432804 Send coefs to domains (15.29063s) started
T02 << 1463043680.49959612 Send coefs to domains (15.56590s) stopped
T02 << 1463043680.49977803 Blacs Orbital Layouts (2650.76028s) stopped
T02 >> 1463043680.49981093 Calculate projections (129.79461s) started
T02 << 1463043683.29677200 Calculate projections (132.59157s) stopped
T02 << 1463043683.29709792 LCAO eigensolver (3204.19675s) stopped
T02 >> 1463043684.70123291 Density (749.35558s) started
T02 >> 1463043684.70124698 Pseudo density (619.04915s) started
T02 >> 1463043684.70643306 Calculate density matrix (564.82671s) started
T02 << 1463043698.58605695 Calculate density matrix (578.70633s) stopped
T02 >> 1463043698.58610892 Construct density (53.39953s) started
T02 << 1463043699.92000389 Construct density (54.73342s) stopped
T02 >> 1463043699.93605208 Symmetrize density (0.00346s) started
T02 << 1463043699.93611312 Symmetrize density (0.00352s) stopped
T02 << 1463043699.93837595 Pseudo density (634.28628s) stopped
T02 >> 1463043699.93842602 Atomic density matrices (114.30030s) started
T02 << 1463043702.88791990 Atomic density matrices (117.24979s) stopped
T02 >> 1463043702.88795590 Multipole moments (0.33590s) started
T02 << 1463043702.89758706 Multipole moments (0.34553s) stopped
T02 >> 1463043702.89761090 Normalize (0.26982s) started
T02 << 1463043702.90722489 Normalize (0.27943s) stopped
T02 >> 1463043702.90729594 Mix (15.39736s) started
T02 << 1463043703.32064891 Mix (15.81071s) stopped
T02 << 1463043703.32070494 Density (767.97505s) stopped
T02 >> 1463043703.32073092 Hamiltonian (1826.85827s) started
T02 >> 1463043703.32074594 vbar (1.05517s) started
T02 << 1463043703.33983803 vbar (1.07426s) stopped
T02 >> 1463043703.33994102 XC 3D grid (1106.76437s) started
T02 >> 1463043703.83458710 van der Waals (1070.65881s) started
T02 >> 1463043703.94044304 semilocal (216.08989s) started
T02 << 1463043709.31175089 semilocal (221.46120s) stopped
T02 >> 1463043709.38348293 redistribute (108.10482s) started
T02 << 1463043710.37501001 redistribute (109.09635s) stopped
T02 >> 1463043710.37505388 libvdwxc nonlocal (739.34184s) started
T02 << 1463043728.44498610 libvdwxc nonlocal (757.41178s) stopped
T02 >> 1463043728.44505000 redistribute (109.09639s) started
T02 << 1463043730.36325407 redistribute (111.01459s) stopped
T02 << 1463043730.36439896 van der Waals (1097.18862s) stopped
T02 << 1463043730.78638291 XC 3D grid (1134.21081s) stopped
T02 >> 1463043730.78642297 Poisson (271.22418s) started
T02 << 1463043736.54870701 Poisson (276.98647s) stopped
T02 >> 1463043736.54878592 Hartree integrate/restrict (14.67994s) started
T02 << 1463043736.58472800 Hartree integrate/restrict (14.71588s) stopped
T02 >> 1463043736.58478498 Hartree integrate/restrict (14.71592s) started
T02 << 1463043736.90458012 Hartree integrate/restrict (15.03571s) stopped
T02 >> 1463043736.90466094 Atomic (210.60776s) started
T02 >> 1463043736.90691209 XC Correction (0.00137s) started
T02 << 1463043736.90693092 XC Correction (0.00139s) stopped
T02 << 1463043742.86893606 Atomic (216.57204s) stopped
T02 >> 1463043742.86902404 Communicate (222.51613s) started
T02 << 1463043747.88342690 Communicate (227.53053s) stopped
T02 << 1463043747.88345289 Hamiltonian (1871.42099s) stopped
T02 >> 1463043747.88347292 LCAO eigensolver (3204.19677s) started
T02 >> 1463043747.88348508 Potential matrix (69.01528s) started
T02 << 1463043749.31508207 Potential matrix (70.44688s) stopped
T02 >> 1463043749.31515002 DistributedAtomicCorrection (34.52602s) started
T02 << 1463043750.04251099 DistributedAtomicCorrection (35.25338s) stopped
T02 >> 1463043750.04258609 Distribute overlap matrix (317.07116s) started
T02 >> 1463043750.04260898 blocked summation (206.71531s) started
T02 << 1463043754.33240509 blocked summation (211.00511s) stopped
T02 >> 1463043754.34228206 Scalapack redistribute (109.88768s) started
T02 << 1463043756.71253800 Scalapack redistribute (112.25794s) stopped
T02 << 1463043756.71262789 Distribute overlap matrix (323.74120s) stopped
T02 >> 1463043756.71784806 Blacs Orbital Layouts (2650.76030s) started
T02 >> 1463043756.72568893 General diagonalize (2634.58761s) started
T02 << 1463043811.22673798 General diagonalize (2689.08866s) stopped
T02 >> 1463043811.22678208 Redistribute coefs (0.19059s) started
T02 << 1463043811.22991991 Redistribute coefs (0.19372s) stopped
T02 >> 1463043811.22995901 Send coefs to domains (15.56593s) started
T02 << 1463043811.35195088 Send coefs to domains (15.68792s) stopped
T02 << 1463043811.35218096 Blacs Orbital Layouts (2705.39463s) stopped
T02 >> 1463043811.35223293 Calculate projections (132.59162s) started
T02 << 1463043814.14984488 Calculate projections (135.38923s) stopped
T02 << 1463043814.15017891 LCAO eigensolver (3270.46348s) stopped
T02 >> 1463043815.55550194 Density (767.97506s) started
T02 >> 1463043815.55551696 Pseudo density (634.28632s) started
T02 >> 1463043815.55999804 Calculate density matrix (578.70637s) started
T02 << 1463043829.66872907 Calculate density matrix (592.81510s) stopped
T02 >> 1463043829.66879892 Construct density (54.73347s) started
T02 << 1463043831.00050712 Construct density (56.06518s) stopped
T02 >> 1463043831.01648307 Symmetrize density (0.00354s) started
T02 << 1463043831.01654601 Symmetrize density (0.00360s) stopped
T02 << 1463043831.01882792 Pseudo density (649.74963s) stopped
T02 >> 1463043831.01888299 Atomic density matrices (117.24982s) started
T02 << 1463043833.85106802 Atomic density matrices (120.08200s) stopped
T02 >> 1463043833.85110402 Multipole moments (0.34555s) started
T02 << 1463043833.86070490 Multipole moments (0.35515s) stopped
T02 >> 1463043833.86072898 Normalize (0.27949s) started
T02 << 1463043833.86890006 Normalize (0.28766s) stopped
T02 >> 1463043833.86894488 Mix (15.81077s) started
T02 << 1463043834.25105500 Mix (16.19288s) stopped
T02 << 1463043834.25111604 Density (786.67068s) stopped
T02 >> 1463043834.25114298 Hamiltonian (1871.42100s) started
T02 >> 1463043834.25115895 vbar (1.07432s) started
T02 << 1463043834.27602506 vbar (1.09919s) stopped
T02 >> 1463043834.27625704 XC 3D grid (1134.21085s) started
T02 >> 1463043834.71765804 van der Waals (1097.18865s) started
T02 >> 1463043834.82345104 semilocal (221.46129s) started
T02 << 1463043840.15976095 semilocal (226.79760s) stopped
T02 >> 1463043840.23395801 redistribute (111.01463s) started
T02 << 1463043841.30175090 redistribute (112.08242s) stopped
T02 >> 1463043841.30180502 libvdwxc nonlocal (757.41182s) started
T02 << 1463043859.46328998 libvdwxc nonlocal (775.57331s) stopped
T02 >> 1463043859.46336603 redistribute (112.08246s) started
T02 << 1463043861.34631300 redistribute (113.96540s) stopped
T02 << 1463043861.34731507 van der Waals (1123.81830s) stopped
T02 << 1463043861.77013302 XC 3D grid (1161.70472s) stopped
T02 >> 1463043861.77018499 Poisson (276.98652s) started
T02 << 1463043866.14253712 Poisson (281.35887s) stopped
T02 >> 1463043866.14264989 Hartree integrate/restrict (15.03575s) started
T02 << 1463043866.17805600 Hartree integrate/restrict (15.07116s) stopped
T02 >> 1463043866.17812705 Hartree integrate/restrict (15.07120s) started
T02 << 1463043866.52967811 Hartree integrate/restrict (15.42275s) stopped
T02 >> 1463043866.52975297 Atomic (216.57206s) started
T02 >> 1463043866.53193307 XC Correction (0.00140s) started
T02 << 1463043866.53194904 XC Correction (0.00142s) stopped
T02 << 1463043872.49503899 Atomic (222.53735s) stopped
T02 >> 1463043872.49512100 Communicate (227.53055s) started
T02 << 1463043877.30196190 Communicate (232.33739s) stopped
T02 << 1463043877.30198789 Hamiltonian (1914.47185s) stopped
T02 >> 1463043877.30200911 LCAO eigensolver (3270.46349s) started
T02 >> 1463043877.30202103 Potential matrix (70.44692s) started
T02 << 1463043878.73801494 Potential matrix (71.88291s) stopped
T02 >> 1463043878.73808408 DistributedAtomicCorrection (35.25342s) started
T02 << 1463043879.47415209 DistributedAtomicCorrection (35.98949s) stopped
T02 >> 1463043879.47424698 Distribute overlap matrix (323.74121s) started
T02 >> 1463043879.47427106 blocked summation (211.00514s) started
T02 << 1463043883.78351688 blocked summation (215.31439s) stopped
T02 >> 1463043883.79347706 Scalapack redistribute (112.25798s) started
T02 << 1463043886.05325890 Scalapack redistribute (114.51777s) stopped
T02 << 1463043886.05336189 Distribute overlap matrix (330.32033s) stopped
T02 >> 1463043886.05797195 Blacs Orbital Layouts (2705.39465s) started
T02 >> 1463043886.06593609 General diagonalize (2689.08869s) started
T02 << 1463043940.69690204 General diagonalize (2743.71966s) stopped
T02 >> 1463043940.69694591 Redistribute coefs (0.19376s) started
T02 << 1463043940.70031500 Redistribute coefs (0.19712s) stopped
T02 >> 1463043940.70035696 Send coefs to domains (15.68797s) started
T02 << 1463043940.84254098 Send coefs to domains (15.83015s) stopped
T02 << 1463043940.84277391 Blacs Orbital Layouts (2760.17945s) stopped
T02 >> 1463043940.84282804 Calculate projections (135.38928s) started
T02 << 1463043943.64278412 Calculate projections (138.18924s) stopped
T02 << 1463043943.64311290 LCAO eigensolver (3336.80460s) stopped
T02 >> 1463043945.04998112 Density (786.67069s) started
T02 >> 1463043945.04999495 Pseudo density (649.74967s) started
T02 >> 1463043945.05435896 Calculate density matrix (592.81514s) started
T02 << 1463043959.27375197 Calculate density matrix (607.03454s) stopped
T02 >> 1463043959.27380800 Construct density (56.06523s) started
T02 << 1463043960.60874510 Construct density (57.40017s) stopped
T02 >> 1463043960.62480497 Symmetrize density (0.00362s) started
T02 << 1463043960.62486792 Symmetrize density (0.00368s) stopped
T02 << 1463043960.62714195 Pseudo density (665.32682s) stopped
T02 >> 1463043960.62719607 Atomic density matrices (120.08203s) started
T02 << 1463043963.52227712 Atomic density matrices (122.97711s) stopped
T02 >> 1463043963.52231312 Multipole moments (0.35517s) started
T02 << 1463043963.53115892 Multipole moments (0.36401s) stopped
T02 >> 1463043963.53118300 Normalize (0.28769s) started
T02 << 1463043963.53841496 Normalize (0.29493s) stopped
T02 >> 1463043963.53848791 Mix (16.19294s) started
T02 << 1463043963.99865794 Mix (16.65311s) stopped
T02 << 1463043963.99871492 Density (805.61942s) stopped
T02 >> 1463043963.99874091 Hamiltonian (1914.47186s) started
T02 >> 1463043963.99875498 vbar (1.09933s) started
T02 << 1463043964.01578903 vbar (1.11636s) stopped
T02 >> 1463043964.01587892 XC 3D grid (1161.70476s) started
T02 >> 1463043964.50295305 van der Waals (1123.81833s) started
T02 >> 1463043964.60902905 semilocal (226.79771s) started
T02 << 1463043969.97037601 semilocal (232.15906s) stopped
T02 >> 1463043970.03972507 redistribute (113.96544s) started
T02 << 1463043971.06241012 redistribute (114.98812s) stopped
T02 >> 1463043971.06245208 libvdwxc nonlocal (775.57336s) started
T02 << 1463043989.24696708 libvdwxc nonlocal (793.75788s) stopped
T02 >> 1463043989.24704003 redistribute (114.98815s) started
T02 << 1463043991.26926994 redistribute (117.01038s) stopped
T02 << 1463043991.27053499 van der Waals (1150.58591s) stopped
T02 << 1463043991.71371889 XC 3D grid (1189.40260s) stopped
T02 >> 1463043991.71376491 Poisson (281.35896s) started
T02 << 1463043996.17179704 Poisson (285.81699s) stopped
T02 >> 1463043996.17189908 Hartree integrate/restrict (15.42278s) started
T02 << 1463043996.20688796 Hartree integrate/restrict (15.45777s) stopped
T02 >> 1463043996.20699596 Hartree integrate/restrict (15.45785s) started
T02 << 1463043996.53912902 Hartree integrate/restrict (15.78998s) stopped
T02 >> 1463043996.53920794 Atomic (222.53737s) started
T02 >> 1463043996.54139304 XC Correction (0.00143s) started
T02 << 1463043996.54141307 XC Correction (0.00145s) stopped
T02 << 1463044002.50143194 Atomic (228.49959s) stopped
T02 >> 1463044002.50151706 Communicate (232.33740s) started
T02 << 1463044007.50669289 Communicate (237.34258s) stopped
T02 << 1463044007.50672197 Hamiltonian (1957.97984s) stopped
T02 >> 1463044007.50674391 LCAO eigensolver (3336.80462s) started
T02 >> 1463044007.50675607 Potential matrix (71.88295s) started
T02 << 1463044008.94992304 Potential matrix (73.32612s) stopped
T02 >> 1463044008.94999409 DistributedAtomicCorrection (35.98955s) started
T02 << 1463044009.68565702 DistributedAtomicCorrection (36.72521s) stopped
T02 >> 1463044009.68572497 Distribute overlap matrix (330.32034s) started
T02 >> 1463044009.68574810 blocked summation (215.31442s) started
T02 << 1463044014.02433300 blocked summation (219.65300s) stopped
T02 >> 1463044014.03394198 Scalapack redistribute (114.51782s) started
T02 << 1463044016.39600801 Scalapack redistribute (116.87989s) stopped
T02 << 1463044016.39609504 Distribute overlap matrix (337.03071s) stopped
T02 >> 1463044016.40058088 Blacs Orbital Layouts (2760.17947s) started
T02 >> 1463044016.40833807 General diagonalize (2743.71969s) started
T02 << 1463044070.01711011 General diagonalize (2797.32846s) stopped
T02 >> 1463044070.01716304 Redistribute coefs (0.19716s) started
T02 << 1463044070.02186394 Redistribute coefs (0.20186s) stopped
T02 >> 1463044070.02191591 Send coefs to domains (15.83019s) started
T02 << 1463044070.16695309 Send coefs to domains (15.97522s) stopped
T02 << 1463044070.16723490 Blacs Orbital Layouts (2813.94613s) stopped
T02 >> 1463044070.16729093 Calculate projections (138.18929s) started
T02 << 1463044072.96439600 Calculate projections (140.98639s) stopped
T02 << 1463044072.96478295 LCAO eigensolver (3402.26266s) stopped
T02 << 1463044074.39782691 SCF-cycle (6236.90900s) stopped
T02 >> 1463044078.50882792 Force calculation (595.41586s) started
T02 >> 1463044078.50892210 LCAO forces (479.35230s) started
T02 >> 1463044078.50929594 Initial (0.00018s) started
T02 << 1463044078.50930691 Initial (0.00019s) stopped
T02 >> 1463044078.51551390 Get density matrix (257.92851s) started
T02 << 1463044087.62685394 Get density matrix (267.03985s) stopped
T02 >> 1463044087.62691307 Potential (68.16666s) started
T02 << 1463044097.29515791 Potential (77.83490s) stopped
T02 >> 1463044097.29522896 Get density matrix (267.03990s) started
T02 << 1463044125.19453311 Get density matrix (294.93921s) stopped
T02 >> 1463044125.19460106 Prepare TCI loop (16.00226s) started
T02 >> 1463044125.19514108 Get neighbors (14.62278s) started
T02 << 1463044127.48808098 Get neighbors (16.91571s) stopped
T02 >> 1463044127.48835301 broadcast dH (1.37379s) started
T02 << 1463044127.49999189 broadcast dH (1.38543s) stopped
T02 << 1463044127.50003695 Prepare TCI loop (18.30770s) stopped
T02 >> 1463044127.50005603 Not so complicated loop (43.75874s) started
T02 << 1463044134.12700510 Not so complicated loop (50.38569s) stopped
T02 >> 1463044134.27274108 Complicated loop (92.54792s) started
T02 << 1463044148.14690208 Complicated loop (106.42208s) stopped
T02 >> 1463044148.15866804 Wait for sum (0.00074s) started
T02 << 1463044148.15875697 Wait for sum (0.00083s) stopped
T02 << 1463044148.15877199 LCAO forces (549.00215s) stopped
T02 << 1463044163.68676090 Force calculation (680.59379s) stopped
T02 >> 1463044163.70500803 Initialization (887.31185s) started
T02 << 1463044163.70523500 Initialization (887.31208s) stopped
T02 >> 1463044163.70564294 Initialization (887.31210s) started
T02 << 1463044163.70578289 Initialization (887.31224s) stopped
T02 >> 1463044163.70592690 Initialization (887.31226s) started
T02 << 1463044163.70606089 Initialization (887.31239s) stopped
T02 >> 1463044184.12502789 Initialization (887.31241s) started
T02 >> 1463044184.22109294 Basic WFS set positions (0.69221s) started
T02 >> 1463044184.22111702 Redistribute (0.00585s) started
T02 << 1463044184.22124910 Redistribute (0.00598s) stopped
T02 << 1463044184.31795311 Basic WFS set positions (0.78907s) stopped
T02 >> 1463044184.31798410 Basis functions set positions (14.78049s) started
T02 << 1463044186.29234910 Basis functions set positions (16.75485s) stopped
T02 >> 1463044186.29387093 TCI: Calculate S, T, P (141.29638s) started
T02 << 1463044204.98062706 TCI: Calculate S, T, P (159.98314s) stopped
T02 >> 1463044204.98071909 blocked summation (147.20627s) started
T02 << 1463044226.06808901 blocked summation (168.29364s) stopped
T02 >> 1463044226.07759690 Scalapack redistribute (36.89859s) started
T02 << 1463044230.81089807 Scalapack redistribute (41.63189s) stopped
T02 >> 1463044230.81198406 blocked summation (168.29370s) started
T02 << 1463044231.75822997 blocked summation (169.23995s) stopped
T02 >> 1463044231.76753998 Scalapack redistribute (41.63196s) started
T02 << 1463044232.17768097 Scalapack redistribute (42.04210s) stopped
T02 >> 1463044232.17972302 Redistribute (0.00992s) started
T02 << 1463044232.18050098 Redistribute (0.01070s) stopped
T02 >> 1463044233.74697900 Redistribute (0.01072s) started
T02 << 1463044233.74766111 Redistribute (0.01140s) stopped
T02 >> 1463044233.76829290 LCAO WFS Initialize (525.98182s) started
T02 >> 1463044233.76838207 Density initialize from wavefunctions (101.94140s) started
T02 >> 1463044233.77251101 Calculate density matrix (70.65547s) started
T02 << 1463044243.60466194 Calculate density matrix (80.48762s) stopped
T02 >> 1463044243.60476208 Construct density (9.34212s) started
T02 << 1463044244.94066596 Construct density (10.67803s) stopped
T02 >> 1463044244.95463896 Symmetrize density (0.00059s) started
T02 << 1463044244.95471096 Symmetrize density (0.00066s) stopped
T02 << 1463044248.10717201 Density initialize from wavefunctions (116.28019s) stopped
T02 >> 1463044248.10755301 Hamiltonian (423.06249s) started
T02 >> 1463044248.10757589 vbar (0.20398s) started
T02 << 1463044248.13053489 vbar (0.22694s) stopped
T02 >> 1463044248.13064599 XC 3D grid (220.23609s) started
T02 >> 1463044248.59361410 van der Waals (213.06623s) started
T02 >> 1463044248.69987106 semilocal (43.67218s) started
T02 << 1463044254.16217709 semilocal (49.13449s) stopped
T02 >> 1463044254.23046207 redistribute (20.96026s) started
T02 << 1463044255.14958096 redistribute (21.87937s) stopped
T02 >> 1463044255.14965796 libvdwxc nonlocal (147.03607s) started
T02 << 1463044273.41825294 libvdwxc nonlocal (165.30467s) stopped
T02 >> 1463044273.41833210 redistribute (21.87941s) started
T02 << 1463044275.03758597 redistribute (23.49867s) stopped
T02 << 1463044275.03868508 van der Waals (239.51130s) stopped
T02 << 1463044275.46338511 XC 3D grid (247.56883s) stopped
T02 >> 1463044275.46343493 Poisson (107.27978s) started
T02 << 1463044284.74446392 Poisson (116.56081s) stopped
T02 >> 1463044284.74458194 Hartree integrate/restrict (2.98472s) started
T02 << 1463044284.78382492 Hartree integrate/restrict (3.02397s) stopped
T02 >> 1463044284.78392410 Hartree integrate/restrict (3.02404s) started
T02 << 1463044285.10890698 Hartree integrate/restrict (3.34902s) stopped
T02 >> 1463044285.10899591 Atomic (51.88210s) started
T02 >> 1463044285.11201596 XC Correction (0.00031s) started
T02 << 1463044285.11204696 XC Correction (0.00034s) stopped
T02 << 1463044292.59673595 Atomic (59.36984s) stopped
T02 >> 1463044292.59694099 Communicate (40.45121s) started
T02 << 1463044296.79360890 Communicate (44.64788s) stopped
T02 << 1463044296.79363704 Hamiltonian (471.74857s) stopped
T02 << 1463044296.79365492 LCAO WFS Initialize (589.00718s) stopped
T02 << 1463044296.80595899 Initialization (999.99334s) stopped
T02 >> 1463044296.83363891 SCF-cycle (6236.90902s) started
T02 >> 1463044296.83368897 LCAO eigensolver (3402.26268s) started
T02 >> 1463044296.83370304 Potential matrix (73.32616s) started
T02 << 1463044298.27475500 Potential matrix (74.76721s) stopped
T02 >> 1463044298.27485704 DistributedAtomicCorrection (36.72525s) started
T02 << 1463044299.02016401 DistributedAtomicCorrection (37.47055s) stopped
T02 >> 1463044299.02021694 Distribute overlap matrix (337.03072s) started
T02 >> 1463044299.02025390 blocked summation (219.65303s) started
T02 << 1463044303.75505900 blocked summation (224.38784s) stopped
T02 >> 1463044303.76467991 Scalapack redistribute (116.87994s) started
T02 << 1463044305.87227702 Scalapack redistribute (118.98753s) stopped
T02 << 1463044305.87240505 Distribute overlap matrix (343.88291s) stopped
T02 >> 1463044305.87636089 Blacs Orbital Layouts (2813.94615s) started
T02 >> 1463044305.88481402 General diagonalize (2797.32851s) started
T02 << 1463044362.85884309 General diagonalize (2854.30254s) stopped
T02 >> 1463044362.85889602 Redistribute coefs (0.20190s) started
T02 << 1463044362.86353493 Redistribute coefs (0.20654s) stopped
T02 >> 1463044362.86358190 Send coefs to domains (15.97527s) started
T02 << 1463044363.14586401 Send coefs to domains (16.25755s) stopped
T02 << 1463044363.14628696 Blacs Orbital Layouts (2871.21607s) stopped
T02 >> 1463044363.14632106 Calculate projections (140.98645s) started
T02 << 1463044365.94129610 Calculate projections (143.78142s) stopped
T02 << 1463044365.94166899 LCAO eigensolver (3471.37066s) stopped
T02 >> 1463044367.35677409 Density (805.61944s) started
T02 >> 1463044367.35679007 Pseudo density (665.32686s) started
T02 >> 1463044367.35929704 Calculate density matrix (607.03458s) started
T02 << 1463044381.32697105 Calculate density matrix (621.00225s) stopped
T02 >> 1463044381.32704210 Construct density (57.40022s) started
T02 << 1463044382.66139388 Construct density (58.73457s) stopped
T02 >> 1463044382.67528701 Symmetrize density (0.00370s) started
T02 << 1463044382.67536092 Symmetrize density (0.00378s) stopped
T02 << 1463044382.67722011 Pseudo density (680.64729s) stopped
T02 >> 1463044382.67728710 Atomic density matrices (122.97714s) started
T02 << 1463044385.56252909 Atomic density matrices (125.86238s) stopped
T02 >> 1463044385.56256700 Multipole moments (0.36403s) started
T02 << 1463044385.57196808 Multipole moments (0.37343s) stopped
T02 >> 1463044385.57199192 Normalize (0.29498s) started
T02 << 1463044385.57790995 Normalize (0.30090s) stopped
T02 >> 1463044385.57796001 Mix (16.65316s) started
T02 << 1463044385.91492295 Mix (16.99013s) stopped
T02 << 1463044385.91498494 Density (824.17765s) stopped
T02 >> 1463044385.91501498 Hamiltonian (1957.97985s) started
T02 >> 1463044385.91503191 vbar (1.11641s) started
T02 << 1463044385.93432212 vbar (1.13570s) stopped
T02 >> 1463044385.93443203 XC 3D grid (1189.40264s) started
T02 >> 1463044386.44514608 van der Waals (1150.58594s) started
T02 >> 1463044386.55384111 semilocal (232.15914s) started
T02 << 1463044391.94790912 semilocal (237.55320s) stopped
T02 >> 1463044392.01606989 redistribute (117.01042s) started
T02 << 1463044392.99092603 redistribute (117.98528s) stopped
T02 >> 1463044392.99096894 libvdwxc nonlocal (793.75793s) started
T02 << 1463044411.08107090 libvdwxc nonlocal (811.84804s) stopped
T02 >> 1463044411.08114195 redistribute (117.98531s) started
T02 << 1463044413.00781202 redistribute (119.91198s) stopped
T02 << 1463044413.00897193 van der Waals (1177.14976s) stopped
T02 << 1463044413.43287802 XC 3D grid (1216.90108s) stopped
T02 >> 1463044413.43291807 Poisson (285.81707s) started
T02 << 1463044419.19636989 Poisson (291.58052s) stopped
T02 >> 1463044419.19641900 Hartree integrate/restrict (15.79002s) started
T02 << 1463044419.23238802 Hartree integrate/restrict (15.82599s) stopped
T02 >> 1463044419.23244500 Hartree integrate/restrict (15.82602s) started
T02 << 1463044419.55596995 Hartree integrate/restrict (16.14955s) stopped
T02 >> 1463044419.55607009 Atomic (228.49962s) started
T02 >> 1463044419.55847311 XC Correction (0.00146s) started
T02 << 1463044419.55848789 XC Correction (0.00148s) stopped
T02 << 1463044426.60666108 Atomic (235.55021s) stopped
T02 >> 1463044426.60675097 Communicate (237.34260s) started
T02 << 1463044431.22811508 Communicate (241.96396s) stopped
T02 << 1463044431.22814488 Hamiltonian (2003.29298s) stopped
T02 >> 1463044431.22816706 LCAO eigensolver (3471.37068s) started
T02 >> 1463044431.22817898 Potential matrix (74.76727s) started
T02 << 1463044432.66996598 Potential matrix (76.20906s) stopped
T02 >> 1463044432.67003608 DistributedAtomicCorrection (37.47060s) started
T02 << 1463044433.39914489 DistributedAtomicCorrection (38.19971s) stopped
T02 >> 1463044433.39918995 Distribute overlap matrix (343.88293s) started
T02 >> 1463044433.39922309 blocked summation (224.38788s) started
T02 << 1463044437.65281892 blocked summation (228.64147s) stopped
T02 >> 1463044437.66239095 Scalapack redistribute (118.98760s) started
T02 << 1463044440.05689692 Scalapack redistribute (121.38211s) stopped
T02 << 1463044440.05698109 Distribute overlap matrix (350.54072s) stopped
T02 >> 1463044440.06177306 Blacs Orbital Layouts (2871.21609s) started
T02 >> 1463044440.07019496 General diagonalize (2854.30258s) started
T02 << 1463044491.45792794 General diagonalize (2905.69031s) stopped
T02 >> 1463044491.45797896 Redistribute coefs (0.20657s) started
T02 << 1463044491.46270108 Redistribute coefs (0.21129s) stopped
T02 >> 1463044491.46274900 Send coefs to domains (16.25759s) started
T02 << 1463044491.71394897 Send coefs to domains (16.50879s) stopped
T02 << 1463044491.71443510 Blacs Orbital Layouts (2922.86875s) stopped
T02 >> 1463044491.71446490 Calculate projections (143.78148s) started
T02 << 1463044494.51306891 Calculate projections (146.58009s) stopped
T02 << 1463044494.51347899 LCAO eigensolver (3534.65599s) stopped
T02 >> 1463044495.91945601 Density (824.17766s) started
T02 >> 1463044495.91947198 Pseudo density (680.64735s) started
T02 >> 1463044495.92201090 Calculate density matrix (621.00230s) started
T02 << 1463044509.85341191 Calculate density matrix (634.93370s) stopped
T02 >> 1463044509.85350394 Construct density (58.73463s) started
T02 << 1463044511.19181204 Construct density (60.07294s) stopped
T02 >> 1463044511.20607305 Symmetrize density (0.00380s) started
T02 << 1463044511.20615005 Symmetrize density (0.00387s) stopped
T02 << 1463044511.20811701 Pseudo density (695.93599s) stopped
T02 >> 1463044511.20818210 Atomic density matrices (125.86241s) started
T02 << 1463044514.04209709 Atomic density matrices (128.69632s) stopped
T02 >> 1463044514.04213405 Multipole moments (0.37345s) started
T02 << 1463044514.05191803 Multipole moments (0.38323s) stopped
T02 >> 1463044514.05194306 Normalize (0.30094s) started
T02 << 1463044514.05779505 Normalize (0.30679s) stopped
T02 >> 1463044514.05785394 Mix (16.99019s) started
T02 << 1463044514.42141294 Mix (17.35375s) stopped
T02 << 1463044514.42146206 Density (842.67967s) stopped
T02 >> 1463044514.42148709 Hamiltonian (2003.29299s) started
T02 >> 1463044514.42150211 vbar (1.13577s) started
T02 << 1463044514.44641495 vbar (1.16068s) stopped
T02 >> 1463044514.44656801 XC 3D grid (1216.90112s) started
T02 >> 1463044514.92313194 van der Waals (1177.14980s) started
T02 >> 1463044515.02664900 semilocal (237.55328s) started
T02 << 1463044520.48186994 semilocal (243.00851s) stopped
T02 >> 1463044520.55645490 redistribute (119.91201s) started
T02 << 1463044521.48109889 redistribute (120.83666s) stopped
T02 >> 1463044521.48114991 libvdwxc nonlocal (811.84809s) started
T02 << 1463044540.03443789 libvdwxc nonlocal (830.40138s) stopped
T02 >> 1463044540.03448796 redistribute (120.83669s) started
T02 << 1463044541.56677508 redistribute (122.36898s) stopped
T02 << 1463044541.56789398 van der Waals (1203.79456s) stopped
T02 << 1463044541.98834801 XC 3D grid (1244.44290s) stopped
T02 >> 1463044541.98839688 Poisson (291.58056s) started
T02 << 1463044547.77003789 Poisson (297.36220s) stopped
T02 >> 1463044547.77013898 Hartree integrate/restrict (16.14959s) started
T02 << 1463044547.81131101 Hartree integrate/restrict (16.19077s) stopped
T02 >> 1463044547.81140804 Hartree integrate/restrict (16.19083s) started
T02 << 1463044548.13039303 Hartree integrate/restrict (16.50982s) stopped
T02 >> 1463044548.13048196 Atomic (235.55023s) started
T02 >> 1463044548.13295197 XC Correction (0.00149s) started
T02 << 1463044548.13297892 XC Correction (0.00152s) stopped
T02 << 1463044554.25398707 Atomic (241.67374s) stopped
T02 >> 1463044554.25409389 Communicate (241.96398s) started
T02 << 1463044559.56783390 Communicate (247.27772s) stopped
T02 << 1463044559.56787300 Hamiltonian (2048.43938s) stopped
T02 >> 1463044559.56789899 LCAO eigensolver (3534.65601s) started
T02 >> 1463044559.56791306 Potential matrix (76.20910s) started
T02 << 1463044561.00981092 Potential matrix (77.65100s) stopped
T02 >> 1463044561.00991297 DistributedAtomicCorrection (38.19974s) started
T02 << 1463044561.75227094 DistributedAtomicCorrection (38.94210s) stopped
T02 >> 1463044561.75232506 Distribute overlap matrix (350.54073s) started
T02 >> 1463044561.75236201 blocked summation (228.64150s) started
T02 << 1463044566.10543108 blocked summation (232.99457s) stopped
T02 >> 1463044566.11482811 Scalapack redistribute (121.38215s) started
T02 << 1463044568.37602806 Scalapack redistribute (123.64335s) stopped
T02 << 1463044568.37619209 Distribute overlap matrix (357.16460s) stopped
T02 >> 1463044568.38038206 Blacs Orbital Layouts (2922.86877s) started
T02 >> 1463044568.38876009 General diagonalize (2905.69035s) started
T02 << 1463044623.16326499 General diagonalize (2960.46486s) stopped
T02 >> 1463044623.16331697 Redistribute coefs (0.21133s) started
T02 << 1463044623.16788006 Redistribute coefs (0.21589s) stopped
T02 >> 1463044623.16793704 Send coefs to domains (16.50887s) started
T02 << 1463044623.42415094 Send coefs to domains (16.76508s) stopped
T02 << 1463044623.42456889 Blacs Orbital Layouts (2977.91296s) stopped
T02 >> 1463044623.42460704 Calculate projections (146.58015s) started
T02 << 1463044626.22238588 Calculate projections (149.37793s) stopped
T02 << 1463044626.22274494 LCAO eigensolver (3601.31085s) stopped
T02 >> 1463044627.63647509 Density (842.67968s) started
T02 >> 1463044627.63649011 Pseudo density (695.93605s) started
T02 >> 1463044627.63878298 Calculate density matrix (634.93377s) started
T02 << 1463044641.52666712 Calculate density matrix (648.82165s) stopped
T02 >> 1463044641.52677107 Construct density (60.07300s) started
T02 << 1463044642.86377597 Construct density (61.41001s) stopped
T02 >> 1463044642.87824893 Symmetrize density (0.00389s) started
T02 << 1463044642.87832403 Symmetrize density (0.00397s) stopped
T02 << 1463044642.88030100 Pseudo density (711.17986s) stopped
T02 >> 1463044642.88036799 Atomic density matrices (128.69635s) started
T02 << 1463044645.78004408 Atomic density matrices (131.59603s) stopped
T02 >> 1463044645.78008199 Multipole moments (0.38325s) started
T02 << 1463044645.78975201 Multipole moments (0.39292s) stopped
T02 >> 1463044645.78977609 Normalize (0.30683s) started
T02 << 1463044645.79556608 Normalize (0.31262s) stopped
T02 >> 1463044645.79563904 Mix (17.35379s) started
T02 << 1463044646.14424706 Mix (17.70240s) stopped
T02 << 1463044646.14431310 Density (861.18752s) stopped
T02 >> 1463044646.14434600 Hamiltonian (2048.43939s) started
T02 >> 1463044646.14436293 vbar (1.16077s) started
T02 << 1463044646.16884494 vbar (1.18526s) stopped
T02 >> 1463044646.16898203 XC 3D grid (1244.44293s) started
T02 >> 1463044646.63589811 van der Waals (1203.79458s) started
T02 >> 1463044646.73964000 semilocal (243.00860s) started
T02 << 1463044652.18879390 semilocal (248.45775s) stopped
T02 >> 1463044652.26091409 redistribute (122.36904s) started
T02 << 1463044653.17606401 redistribute (123.28419s) stopped
T02 >> 1463044653.17611599 libvdwxc nonlocal (830.40142s) started
T02 << 1463044671.50813603 libvdwxc nonlocal (848.73344s) stopped
T02 >> 1463044671.50821400 redistribute (123.28422s) started
T02 << 1463044673.14770699 redistribute (124.92372s) stopped
T02 << 1463044673.14889002 van der Waals (1230.30758s) stopped
T02 << 1463044673.57124591 XC 3D grid (1271.84520s) stopped
T02 >> 1463044673.57129502 Poisson (297.36228s) started
T02 << 1463044679.39043903 Poisson (303.18143s) stopped
T02 >> 1463044679.39051294 Hartree integrate/restrict (16.50986s) started
T02 << 1463044679.42980099 Hartree integrate/restrict (16.54914s) stopped
T02 >> 1463044679.42986798 Hartree integrate/restrict (16.54919s) started
T02 << 1463044679.75132298 Hartree integrate/restrict (16.87065s) stopped
T02 >> 1463044679.75140810 Atomic (241.67376s) started
T02 >> 1463044679.75383997 XC Correction (0.00153s) started
T02 << 1463044679.75386906 XC Correction (0.00156s) stopped
T02 << 1463044685.78000998 Atomic (247.70236s) stopped
T02 >> 1463044685.78011703 Communicate (247.27775s) started
T02 << 1463044690.76991796 Communicate (252.26755s) stopped
T02 << 1463044690.76994801 Hamiltonian (2093.06499s) stopped
T02 >> 1463044690.76997089 LCAO eigensolver (3601.31087s) started
T02 >> 1463044690.76999807 Potential matrix (77.65105s) started
T02 << 1463044692.22038293 Potential matrix (79.10144s) stopped
T02 >> 1463044692.22048306 DistributedAtomicCorrection (38.94215s) started
T02 << 1463044692.96236110 DistributedAtomicCorrection (39.68403s) stopped
T02 >> 1463044692.96243906 Distribute overlap matrix (357.16461s) started
T02 >> 1463044692.96246409 blocked summation (232.99461s) started
T02 << 1463044697.32433510 blocked summation (237.35648s) stopped
T02 >> 1463044697.33331394 Scalapack redistribute (123.64344s) started
T02 << 1463044699.57325292 Scalapack redistribute (125.88338s) stopped
T02 << 1463044699.57334304 Distribute overlap matrix (363.77552s) stopped
T02 >> 1463044699.57789612 Blacs Orbital Layouts (2977.91298s) started
T02 >> 1463044699.58615708 General diagonalize (2960.46490s) started
T02 << 1463044754.17718792 General diagonalize (3015.05593s) stopped
T02 >> 1463044754.17723894 Redistribute coefs (0.21594s) started
T02 << 1463044754.18175793 Redistribute coefs (0.22046s) stopped
T02 >> 1463044754.18180609 Send coefs to domains (16.76515s) started
T02 << 1463044754.38388610 Send coefs to domains (16.96723s) stopped
T02 << 1463044754.38428211 Blacs Orbital Layouts (3032.71936s) stopped
T02 >> 1463044754.38431811 Calculate projections (149.37799s) started
T02 << 1463044757.18213797 Calculate projections (152.17581s) stopped
T02 << 1463044757.18233490 LCAO eigensolver (3667.72323s) stopped
T02 >> 1463044758.59354210 Density (861.18754s) started
T02 >> 1463044758.59355807 Pseudo density (711.17991s) started
T02 >> 1463044758.59600496 Calculate density matrix (648.82173s) started
T02 << 1463044772.58491397 Calculate density matrix (662.81064s) stopped
T02 >> 1463044772.58498597 Construct density (61.41007s) started
T02 << 1463044773.92463899 Construct density (62.74972s) stopped
T02 >> 1463044773.93843293 Symmetrize density (0.00399s) started
T02 << 1463044773.93851209 Symmetrize density (0.00407s) stopped
T02 << 1463044773.94047999 Pseudo density (726.52683s) stopped
T02 >> 1463044773.94054699 Atomic density matrices (131.59606s) started
T02 << 1463044777.08287191 Atomic density matrices (134.73838s) stopped
T02 >> 1463044777.08291292 Multipole moments (0.39293s) started
T02 << 1463044777.09219193 Multipole moments (0.40221s) stopped
T02 >> 1463044777.09221601 Normalize (0.31267s) started
T02 << 1463044777.09813309 Normalize (0.31859s) stopped
T02 >> 1463044777.09819388 Mix (17.70247s) started
T02 << 1463044777.51223803 Mix (18.11651s) stopped
T02 << 1463044777.51229405 Density (880.10629s) stopped
T02 >> 1463044777.51232004 Hamiltonian (2093.06501s) started
T02 >> 1463044777.51233602 vbar (1.18533s) started
T02 << 1463044777.53331399 vbar (1.20631s) stopped
T02 >> 1463044777.53345704 XC 3D grid (1271.84524s) started
T02 >> 1463044778.07743502 van der Waals (1230.30762s) started
T02 >> 1463044778.17993498 semilocal (248.45782s) started
T02 << 1463044783.64375997 semilocal (253.92164s) stopped
T02 >> 1463044783.71449399 redistribute (124.92376s) started
T02 << 1463044784.63594699 redistribute (125.84521s) stopped
T02 >> 1463044784.63601494 libvdwxc nonlocal (848.73349s) started
T02 << 1463044803.03340006 libvdwxc nonlocal (867.13088s) stopped
T02 >> 1463044803.03347802 redistribute (125.84525s) started
T02 << 1463044804.55077195 redistribute (127.36255s) stopped
T02 << 1463044804.55182409 van der Waals (1256.78201s) stopped
T02 << 1463044804.97162390 XC 3D grid (1299.28340s) stopped
T02 >> 1463044804.97167897 Poisson (303.18148s) started
T02 << 1463044809.33478999 Poisson (307.54459s) stopped
T02 >> 1463044809.33489299 Hartree integrate/restrict (16.87068s) started
T02 << 1463044809.37427711 Hartree integrate/restrict (16.91007s) stopped
T02 >> 1463044809.37432599 Hartree integrate/restrict (16.91010s) started
T02 << 1463044809.69784904 Hartree integrate/restrict (17.23362s) stopped
T02 >> 1463044809.69793606 Atomic (247.70239s) started
T02 >> 1463044809.70041800 XC Correction (0.00157s) started
T02 << 1463044809.70044303 XC Correction (0.00160s) stopped
T02 << 1463044815.74487996 Atomic (253.74933s) stopped
T02 >> 1463044815.74498296 Communicate (252.26757s) started
T02 << 1463044820.64749694 Communicate (257.17008s) stopped
T02 << 1463044820.64752507 Hamiltonian (2136.20021s) stopped
T02 >> 1463044820.64754891 LCAO eigensolver (3667.72325s) started
T02 >> 1463044820.64756203 Potential matrix (79.10150s) started
T02 << 1463044822.09897590 Potential matrix (80.55291s) stopped
T02 >> 1463044822.09906292 DistributedAtomicCorrection (39.68407s) started
T02 << 1463044822.86605191 DistributedAtomicCorrection (40.45106s) stopped
T02 >> 1463044822.86613107 Distribute overlap matrix (363.77553s) started
T02 >> 1463044822.86615491 blocked summation (237.35652s) started
T02 << 1463044827.10726309 blocked summation (241.59763s) stopped
T02 >> 1463044827.11706305 Scalapack redistribute (125.88342s) started
T02 << 1463044829.48372793 Scalapack redistribute (128.25009s) stopped
T02 << 1463044829.48384309 Distribute overlap matrix (370.39324s) stopped
T02 >> 1463044829.48851109 Blacs Orbital Layouts (3032.71938s) started
T02 >> 1463044829.49697304 General diagonalize (3015.05597s) started
T02 << 1463044884.79218292 General diagonalize (3070.35118s) stopped
T02 >> 1463044884.79223394 Redistribute coefs (0.22050s) started
T02 << 1463044884.79637694 Redistribute coefs (0.22464s) stopped
T02 >> 1463044884.79642606 Send coefs to domains (16.96728s) started
T02 << 1463044884.90575099 Send coefs to domains (17.07660s) stopped
T02 << 1463044884.90622211 Blacs Orbital Layouts (3088.13709s) stopped
T02 >> 1463044884.90627694 Calculate projections (152.17587s) started
T02 << 1463044887.70492697 Calculate projections (154.97452s) stopped
T02 << 1463044887.70526409 LCAO eigensolver (3734.78097s) stopped
T02 << 1463044889.14208698 SCF-cycle (6829.21747s) stopped
T02 >> 1463044893.20627999 Force calculation (680.59382s) started
T02 >> 1463044893.20637107 LCAO forces (549.00216s) started
T02 >> 1463044893.20673800 Initial (0.00020s) started
T02 << 1463044893.20674896 Initial (0.00021s) stopped
T02 >> 1463044893.21303606 Get density matrix (294.93925s) started
T02 << 1463044902.35767102 Get density matrix (304.08388s) stopped
T02 >> 1463044902.35772991 Potential (77.83495s) started
T02 << 1463044912.14987111 Potential (87.62709s) stopped
T02 >> 1463044912.14993691 Get density matrix (304.08393s) started
T02 << 1463044939.80596209 Get density matrix (331.73995s) stopped
T02 >> 1463044939.80603695 Prepare TCI loop (18.30771s) started
T02 >> 1463044939.80659199 Get neighbors (16.91576s) started
T02 << 1463044942.11508894 Get neighbors (19.22426s) stopped
T02 >> 1463044942.11535907 broadcast dH (1.38545s) started
T02 << 1463044942.12665892 broadcast dH (1.39675s) stopped
T02 << 1463044942.12670803 Prepare TCI loop (20.62838s) stopped
T02 >> 1463044942.12672591 Not so complicated loop (50.38572s) started
T02 << 1463044948.75683403 Not so complicated loop (57.01583s) stopped
T02 >> 1463044948.90398097 Complicated loop (106.42212s) started
T02 << 1463044962.83074498 Complicated loop (120.34889s) stopped
T02 >> 1463044962.84289289 Wait for sum (0.00084s) started
T02 << 1463044962.84298706 Wait for sum (0.00094s) stopped
T02 << 1463044962.84300208 LCAO forces (618.63879s) stopped
T02 << 1463044979.28671908 Force calculation (766.67426s) stopped
T02 >> 1463044979.30410194 Initialization (999.99336s) started
T02 << 1463044979.30429411 Initialization (999.99355s) stopped
T02 >> 1463044979.30457497 Initialization (999.99357s) started
T02 << 1463044979.30471396 Initialization (999.99371s) stopped
T02 >> 1463044979.30485296 Initialization (999.99372s) started
T02 << 1463044979.30498290 Initialization (999.99385s) stopped
T02 >> 1463044999.73993206 Initialization (999.99387s) started
T02 >> 1463044999.75576305 Basic WFS set positions (0.78909s) started
T02 >> 1463044999.75579000 Redistribute (0.00600s) started
T02 << 1463044999.75592399 Redistribute (0.00613s) stopped
T02 << 1463044999.85310197 Basic WFS set positions (0.88643s) stopped
T02 >> 1463044999.85313010 Basis functions set positions (16.75489s) started
T02 << 1463045001.85324311 Basis functions set positions (18.75500s) stopped
T02 >> 1463045001.85416698 TCI: Calculate S, T, P (159.98318s) started
T02 << 1463045020.61813307 TCI: Calculate S, T, P (178.74715s) stopped
T02 >> 1463045020.61822796 blocked summation (169.23999s) started
T02 << 1463045042.44858694 blocked summation (191.07035s) stopped
T02 >> 1463045042.45819402 Scalapack redistribute (42.04214s) started
T02 << 1463045047.19781899 Scalapack redistribute (46.78176s) stopped
T02 >> 1463045047.19884896 blocked summation (191.07039s) started
T02 << 1463045048.22904301 blocked summation (192.10058s) stopped
T02 >> 1463045048.23833489 Scalapack redistribute (46.78181s) started
T02 << 1463045048.52396202 Scalapack redistribute (47.06744s) stopped
T02 >> 1463045048.52613997 Redistribute (0.01142s) started
T02 << 1463045048.52693295 Redistribute (0.01221s) stopped
T02 >> 1463045050.30926299 Redistribute (0.01223s) started
T02 << 1463045050.30989504 Redistribute (0.01286s) stopped
T02 >> 1463045050.32607508 LCAO WFS Initialize (589.00720s) started
T02 >> 1463045050.32611394 Density initialize from wavefunctions (116.28025s) started
T02 >> 1463045050.33030605 Calculate density matrix (80.48769s) started
T02 << 1463045060.71782899 Calculate density matrix (90.87521s) stopped
T02 >> 1463045060.71789908 Construct density (10.67809s) started
T02 << 1463045062.05382204 Construct density (12.01401s) stopped
T02 >> 1463045062.06755900 Symmetrize density (0.00068s) started
T02 << 1463045062.06762791 Symmetrize density (0.00075s) stopped
T02 << 1463045065.18933296 Density initialize from wavefunctions (131.14347s) stopped
T02 >> 1463045065.18968892 Hamiltonian (471.74859s) started
T02 >> 1463045065.18970990 vbar (0.22699s) started
T02 << 1463045065.22133398 vbar (0.25861s) stopped
T02 >> 1463045065.22154307 XC 3D grid (247.56887s) started
T02 >> 1463045065.67544603 van der Waals (239.51137s) started
T02 >> 1463045065.78082204 semilocal (49.13460s) started
T02 << 1463045071.25579691 semilocal (54.60958s) stopped
T02 >> 1463045071.32569504 redistribute (23.49872s) started
T02 << 1463045072.26196790 redistribute (24.43499s) stopped
T02 >> 1463045072.26203799 libvdwxc nonlocal (165.30472s) started
T02 << 1463045090.73434496 libvdwxc nonlocal (183.77703s) stopped
T02 >> 1463045090.73442602 redistribute (24.43503s) started
T02 << 1463045092.31387401 redistribute (26.01448s) stopped
T02 << 1463045092.31515002 van der Waals (266.15107s) stopped
T02 << 1463045092.73787999 XC 3D grid (275.08521s) stopped
T02 >> 1463045092.73794699 Poisson (116.56090s) started
T02 << 1463045103.71513891 Poisson (127.53809s) stopped
T02 >> 1463045103.71523595 Hartree integrate/restrict (3.34906s) started
T02 << 1463045103.75664592 Hartree integrate/restrict (3.39047s) stopped
T02 >> 1463045103.75671506 Hartree integrate/restrict (3.39051s) started
T02 << 1463045104.09422994 Hartree integrate/restrict (3.72802s) stopped
T02 >> 1463045104.09434009 Atomic (59.36987s) started
T02 >> 1463045104.09728289 XC Correction (0.00035s) started
T02 << 1463045104.09730411 XC Correction (0.00037s) stopped
T02 << 1463045111.83880305 Atomic (67.11433s) stopped
T02 >> 1463045111.83900809 Communicate (44.64790s) started
T02 << 1463045115.95281291 Communicate (48.76171s) stopped
T02 << 1463045115.95284009 Hamiltonian (522.51174s) stopped
T02 << 1463045115.95285296 LCAO WFS Initialize (654.63397s) stopped
T02 << 1463045115.96503592 Initialization (1116.21898s) stopped
T02 >> 1463045115.99267411 SCF-cycle (6829.21749s) started
T02 >> 1463045115.99272203 LCAO eigensolver (3734.78099s) started
T02 >> 1463045115.99273491 Potential matrix (80.55296s) started
T02 << 1463045117.44295692 Potential matrix (82.00318s) stopped
T02 >> 1463045117.44304395 DistributedAtomicCorrection (40.45110s) started
T02 << 1463045118.20400190 DistributedAtomicCorrection (41.21206s) stopped
T02 >> 1463045118.20405507 Distribute overlap matrix (370.39325s) started
T02 >> 1463045118.20409608 blocked summation (241.59766s) started
T02 << 1463045122.76510906 blocked summation (246.15868s) stopped
T02 >> 1463045122.77492905 Scalapack redistribute (128.25015s) started
T02 << 1463045125.08811903 Scalapack redistribute (130.56334s) stopped
T02 << 1463045125.08820701 Distribute overlap matrix (377.27741s) stopped
T02 >> 1463045125.09391594 Blacs Orbital Layouts (3088.13711s) started
T02 >> 1463045125.10250401 General diagonalize (3070.35123s) started
T02 << 1463045180.98986292 General diagonalize (3126.23858s) stopped
T02 >> 1463045180.98990607 Redistribute coefs (0.22468s) started
T02 << 1463045180.99381304 Redistribute coefs (0.22858s) stopped
T02 >> 1463045180.99385190 Send coefs to domains (17.07665s) started
T02 << 1463045181.50756407 Send coefs to domains (17.59037s) stopped
T02 << 1463045181.50834394 Blacs Orbital Layouts (3144.55154s) stopped
T02 >> 1463045181.50837207 Calculate projections (154.97458s) started
T02 << 1463045184.31162405 Calculate projections (157.77783s) stopped
T02 << 1463045184.31184196 LCAO eigensolver (3803.10011s) stopped
T02 >> 1463045185.74376011 Density (880.10630s) started
T02 >> 1463045185.74377489 Pseudo density (726.52689s) started
T02 >> 1463045185.74677491 Calculate density matrix (662.81068s) started
T02 << 1463045199.69025111 Calculate density matrix (676.75415s) stopped
T02 >> 1463045199.69030094 Construct density (62.74978s) started
T02 << 1463045201.02874398 Construct density (64.08823s) stopped
T02 >> 1463045201.04473400 Symmetrize density (0.00408s) started
T02 << 1463045201.04479289 Symmetrize density (0.00414s) stopped
T02 << 1463045201.04711890 Pseudo density (741.83023s) stopped
T02 >> 1463045201.04717493 Atomic density matrices (134.73841s) started
T02 << 1463045203.85832095 Atomic density matrices (137.54956s) stopped
T02 >> 1463045203.85835409 Multipole moments (0.40223s) started
T02 << 1463045203.86733389 Multipole moments (0.41121s) stopped
T02 >> 1463045203.86735702 Normalize (0.31864s) started
T02 << 1463045203.87462592 Normalize (0.32590s) stopped
T02 >> 1463045203.87466908 Mix (18.11656s) started
T02 << 1463045204.20410609 Mix (18.44600s) stopped
T02 << 1463045204.20415902 Density (898.56670s) stopped
T02 >> 1463045204.20418596 Hamiltonian (2136.20023s) started
T02 >> 1463045204.20420098 vbar (1.20639s) started
T02 << 1463045204.23334599 vbar (1.23553s) stopped
T02 >> 1463045204.23355889 XC 3D grid (1299.28345s) started
T02 >> 1463045204.68597293 van der Waals (1256.78205s) started
T02 >> 1463045204.79390097 semilocal (253.92172s) started
T02 << 1463045210.24215198 semilocal (259.36997s) stopped
T02 >> 1463045210.31302810 redistribute (127.36259s) started
T02 << 1463045211.25030208 redistribute (128.29987s) stopped
T02 >> 1463045211.25034308 libvdwxc nonlocal (867.13094s) started
T02 << 1463045229.76525688 libvdwxc nonlocal (885.64585s) stopped
T02 >> 1463045229.76532292 redistribute (128.29990s) started
T02 << 1463045231.70326900 redistribute (130.23784s) stopped
T02 << 1463045231.70452499 van der Waals (1283.80061s) stopped
T02 << 1463045232.13293505 XC 3D grid (1327.18282s) stopped
T02 >> 1463045232.13297510 Poisson (307.54467s) started
T02 << 1463045237.97226906 Poisson (313.38397s) stopped
T02 >> 1463045237.97237802 Hartree integrate/restrict (17.23366s) started
T02 << 1463045238.00887799 Hartree integrate/restrict (17.27016s) stopped
T02 >> 1463045238.00899506 Hartree integrate/restrict (17.27024s) started
T02 << 1463045238.33836007 Hartree integrate/restrict (17.59961s) stopped
T02 >> 1463045238.33843589 Atomic (253.74936s) started
T02 >> 1463045238.34088397 XC Correction (0.00161s) started
T02 << 1463045238.34090304 XC Correction (0.00163s) stopped
T02 << 1463045245.39803410 Atomic (260.80896s) stopped
T02 >> 1463045245.39812112 Communicate (257.17010s) started
T02 << 1463045250.21655297 Communicate (261.98853s) stopped
T02 << 1463045250.21658111 Hamiltonian (2182.21262s) stopped
T02 >> 1463045250.21660209 LCAO eigensolver (3803.10012s) started
T02 >> 1463045250.21661711 Potential matrix (82.00323s) started
T02 << 1463045251.66448307 Potential matrix (83.45110s) stopped
T02 >> 1463045251.66455102 DistributedAtomicCorrection (41.21210s) started
T02 << 1463045252.38550806 DistributedAtomicCorrection (41.93306s) stopped
T02 >> 1463045252.38557911 Distribute overlap matrix (377.27742s) started
T02 >> 1463045252.38561797 blocked summation (246.15871s) started
T02 << 1463045256.71816897 blocked summation (250.49127s) stopped
T02 >> 1463045256.72827411 Scalapack redistribute (130.56338s) started
T02 << 1463045259.04584289 Scalapack redistribute (132.88095s) stopped
T02 << 1463045259.04593301 Distribute overlap matrix (383.93777s) stopped
T02 >> 1463045259.05073190 Blacs Orbital Layouts (3144.55156s) started
T02 >> 1463045259.05901289 General diagonalize (3126.23862s) started
T02 << 1463045314.87689400 General diagonalize (3182.05650s) stopped
T02 >> 1463045314.87693691 Redistribute coefs (0.22861s) started
T02 << 1463045314.88063002 Redistribute coefs (0.23231s) stopped
T02 >> 1463045314.88067102 Send coefs to domains (17.59040s) started
T02 << 1463045315.33869290 Send coefs to domains (18.04842s) stopped
T02 << 1463045315.33905602 Blacs Orbital Layouts (3200.83989s) stopped
T02 >> 1463045315.33908391 Calculate projections (157.77789s) started
T02 << 1463045318.13878202 Calculate projections (160.57758s) stopped
T02 << 1463045318.13896203 LCAO eigensolver (3871.02248s) stopped
T02 >> 1463045319.57275009 Density (898.56671s) started
T02 >> 1463045319.57276511 Pseudo density (741.83027s) started
T02 >> 1463045319.57543993 Calculate density matrix (676.75419s) started
T02 << 1463045333.47931790 Calculate density matrix (690.65807s) stopped
T02 >> 1463045333.47937012 Construct density (64.08827s) started
T02 << 1463045334.82007909 Construct density (65.42898s) stopped
T02 >> 1463045334.83614111 Symmetrize density (0.00416s) started
T02 << 1463045334.83620000 Symmetrize density (0.00422s) stopped
T02 << 1463045334.83848810 Pseudo density (757.09600s) stopped
T02 >> 1463045334.83854294 Atomic density matrices (137.54958s) started
T02 << 1463045337.67119789 Atomic density matrices (140.38224s) stopped
T02 >> 1463045337.67123103 Multipole moments (0.41123s) started
T02 << 1463045337.68018293 Multipole moments (0.42018s) stopped
T02 >> 1463045337.68020701 Normalize (0.32594s) started
T02 << 1463045337.68750095 Normalize (0.33323s) stopped
T02 >> 1463045337.68754292 Mix (18.44605s) started
T02 << 1463045338.03449392 Mix (18.79300s) stopped
T02 << 1463045338.03454804 Density (917.02851s) stopped
T02 >> 1463045338.03457499 Hamiltonian (2182.21263s) started
T02 >> 1463045338.03458905 vbar (1.23565s) started
T02 << 1463045338.05675507 vbar (1.25782s) stopped
T02 >> 1463045338.05687690 XC 3D grid (1327.18285s) started
T02 >> 1463045338.52908111 van der Waals (1283.80063s) started
T02 >> 1463045338.63499498 semilocal (259.37005s) started
T02 << 1463045344.11132693 semilocal (264.84639s) stopped
T02 >> 1463045344.17866111 redistribute (130.23787s) started
T02 << 1463045345.08732390 redistribute (131.14654s) stopped
T02 >> 1463045345.08736491 libvdwxc nonlocal (885.64590s) started
T02 << 1463045363.37744594 libvdwxc nonlocal (903.93598s) stopped
T02 >> 1463045363.37751102 redistribute (131.14657s) started
T02 << 1463045365.19367504 redistribute (132.96273s) stopped
T02 << 1463045365.19494510 van der Waals (1310.46650s) stopped
T02 << 1463045365.61853790 XC 3D grid (1354.74451s) stopped
T02 >> 1463045365.61857796 Poisson (313.38405s) started
T02 << 1463045371.44281101 Poisson (319.20829s) stopped
T02 >> 1463045371.44292688 Hartree integrate/restrict (17.59964s) started
T02 << 1463045371.47820210 Hartree integrate/restrict (17.63491s) stopped
T02 >> 1463045371.47831511 Hartree integrate/restrict (17.63499s) started
T02 << 1463045371.80735612 Hartree integrate/restrict (17.96403s) stopped
T02 >> 1463045371.80743408 Atomic (260.80898s) started
T02 >> 1463045371.80956197 XC Correction (0.00164s) started
T02 << 1463045371.80957890 XC Correction (0.00166s) stopped
T02 << 1463045378.13773489 Atomic (267.13928s) stopped
T02 >> 1463045378.13781500 Communicate (261.98855s) started
T02 << 1463045382.95986390 Communicate (266.81060s) stopped
T02 << 1463045382.95989704 Hamiltonian (2227.13795s) stopped
T02 >> 1463045382.95991898 LCAO eigensolver (3871.02250s) started
T02 >> 1463045382.95993090 Potential matrix (83.45114s) started
T02 << 1463045384.40485096 Potential matrix (84.89606s) stopped
T02 >> 1463045384.40492010 DistributedAtomicCorrection (41.93312s) started
T02 << 1463045385.14220095 DistributedAtomicCorrection (42.67040s) stopped
T02 >> 1463045385.14224601 Distribute overlap matrix (383.93779s) started
T02 >> 1463045385.14227891 blocked summation (250.49130s) started
T02 << 1463045389.48854899 blocked summation (254.83757s) stopped
T02 >> 1463045389.49807096 Scalapack redistribute (132.88101s) started
T02 << 1463045391.80938411 Scalapack redistribute (135.19232s) stopped
T02 << 1463045391.80948997 Distribute overlap matrix (390.60503s) stopped
T02 >> 1463045391.81413507 Blacs Orbital Layouts (3200.83990s) started
T02 >> 1463045391.82250500 General diagonalize (3182.05653s) started
T02 << 1463045446.41601610 General diagonalize (3236.65004s) stopped
T02 >> 1463045446.41606808 Redistribute coefs (0.23234s) started
T02 << 1463045446.42091799 Redistribute coefs (0.23719s) stopped
T02 >> 1463045446.42097211 Send coefs to domains (18.04845s) started
T02 << 1463045446.52854896 Send coefs to domains (18.15603s) stopped
T02 << 1463045446.52914190 Blacs Orbital Layouts (3255.55491s) stopped
T02 >> 1463045446.52917504 Calculate projections (160.57763s) started
T02 << 1463045449.32872796 Calculate projections (163.37719s) stopped
T02 << 1463045449.32914209 LCAO eigensolver (3937.39173s) stopped
T02 >> 1463045450.77436090 Density (917.02852s) started
T02 >> 1463045450.77437711 Pseudo density (757.09604s) started
T02 >> 1463045450.77685094 Calculate density matrix (690.65810s) started
T02 << 1463045464.70309091 Calculate density matrix (704.58434s) stopped
T02 >> 1463045464.70316410 Construct density (65.42903s) started
T02 << 1463045466.04156899 Construct density (66.76744s) stopped
T02 >> 1463045466.05561090 Symmetrize density (0.00424s) started
T02 << 1463045466.05568290 Symmetrize density (0.00431s) stopped
T02 << 1463045466.05769801 Pseudo density (772.37936s) stopped
T02 >> 1463045466.05775905 Atomic density matrices (140.38226s) started
T02 << 1463045468.95432210 Atomic density matrices (143.27883s) stopped
T02 >> 1463045468.95436096 Multipole moments (0.42019s) started
T02 << 1463045468.96403098 Multipole moments (0.42986s) stopped
T02 >> 1463045468.96405506 Normalize (0.33326s) started
T02 << 1463045468.96989202 Normalize (0.33910s) stopped
T02 >> 1463045468.96995711 Mix (18.79306s) started
T02 << 1463045469.31876612 Mix (19.14187s) stopped
T02 << 1463045469.31882191 Density (935.57298s) stopped
T02 >> 1463045469.31885505 Hamiltonian (2227.13797s) started
T02 >> 1463045469.31887388 vbar (1.25789s) started
T02 << 1463045469.34329104 vbar (1.28231s) stopped
T02 >> 1463045469.34343004 XC 3D grid (1354.74455s) started
T02 >> 1463045469.81360602 van der Waals (1310.46653s) started
T02 >> 1463045469.91885209 semilocal (264.84649s) started
T02 << 1463045475.32481909 semilocal (270.25246s) stopped
T02 >> 1463045475.39287591 redistribute (132.96279s) started
T02 << 1463045476.37743998 redistribute (133.94735s) stopped
T02 >> 1463045476.37749004 libvdwxc nonlocal (903.93603s) started
T02 << 1463045495.39307904 libvdwxc nonlocal (922.95162s) stopped
T02 >> 1463045495.39316010 redistribute (133.94739s) started
T02 << 1463045497.01855111 redistribute (135.57278s) stopped
T02 << 1463045497.01974893 van der Waals (1337.67267s) stopped
T02 << 1463045497.44383597 XC 3D grid (1382.84495s) stopped
T02 >> 1463045497.44388103 Poisson (319.20838s) started
T02 << 1463045503.28388190 Poisson (325.04838s) stopped
T02 >> 1463045503.28394890 Hartree integrate/restrict (17.96407s) started
T02 << 1463045503.33627295 Hartree integrate/restrict (18.01639s) stopped
T02 >> 1463045503.33632207 Hartree integrate/restrict (18.01642s) started
T02 << 1463045503.65277505 Hartree integrate/restrict (18.33287s) stopped
T02 >> 1463045503.65285802 Atomic (267.13931s) started
T02 >> 1463045503.65524006 XC Correction (0.00167s) started
T02 << 1463045503.65525889 XC Correction (0.00169s) stopped
T02 << 1463045509.94412589 Atomic (273.43057s) stopped
T02 >> 1463045509.94424391 Communicate (266.81062s) started
T02 << 1463045514.72576308 Communicate (271.59214s) stopped
T02 << 1463045514.72580290 Hamiltonian (2272.54491s) stopped
T02 >> 1463045514.72582889 LCAO eigensolver (3937.39175s) started
T02 >> 1463045514.72584200 Potential matrix (84.89609s) started
T02 << 1463045516.17471910 Potential matrix (86.34497s) stopped
T02 >> 1463045516.17480612 DistributedAtomicCorrection (42.67044s) started
T02 << 1463045516.93337393 DistributedAtomicCorrection (43.42901s) stopped
T02 >> 1463045516.93342495 Distribute overlap matrix (390.60504s) started
T02 >> 1463045516.93346405 blocked summation (254.83760s) started
T02 << 1463045521.29958701 blocked summation (259.20372s) stopped
T02 >> 1463045521.30982304 Scalapack redistribute (135.19238s) started
T02 << 1463045523.63685489 Scalapack redistribute (137.51941s) stopped
T02 << 1463045523.63696790 Distribute overlap matrix (397.30859s) stopped
T02 >> 1463045523.64158392 Blacs Orbital Layouts (3255.55493s) started
T02 >> 1463045523.64982891 General diagonalize (3236.65009s) started
T02 << 1463045577.80510998 General diagonalize (3290.80537s) stopped
T02 >> 1463045577.80516410 Redistribute coefs (0.23723s) started
T02 << 1463045577.80966806 Redistribute coefs (0.24174s) stopped
T02 >> 1463045577.80971503 Send coefs to domains (18.15608s) started
T02 << 1463045578.23753309 Send coefs to domains (18.58389s) stopped
T02 << 1463045578.23794389 Blacs Orbital Layouts (3310.15129s) stopped
T02 >> 1463045578.23797989 Calculate projections (163.37725s) started
T02 << 1463045581.03552794 Calculate projections (166.17480s) stopped
T02 << 1463045581.03587508 LCAO eigensolver (4003.70179s) stopped
T02 >> 1463045582.47814488 Density (935.57300s) started
T02 >> 1463045582.47816110 Pseudo density (772.37941s) started
T02 >> 1463045582.48065591 Calculate density matrix (704.58439s) started
T02 << 1463045596.32922196 Calculate density matrix (718.43296s) stopped
T02 >> 1463045596.32929397 Construct density (66.76749s) started
T02 << 1463045597.66602993 Construct density (68.10423s) stopped
T02 >> 1463045597.68021607 Symmetrize density (0.00433s) started
T02 << 1463045597.68029308 Symmetrize density (0.00441s) stopped
T02 << 1463045597.68226695 Pseudo density (787.58352s) stopped
T02 >> 1463045597.68233299 Atomic density matrices (143.27886s) started
T02 << 1463045600.56895900 Atomic density matrices (146.16548s) stopped
T02 >> 1463045600.56900191 Multipole moments (0.42988s) started
T02 << 1463045600.57821989 Multipole moments (0.43910s) stopped
T02 >> 1463045600.57824492 Normalize (0.33915s) started
T02 << 1463045600.58410406 Normalize (0.34500s) stopped
T02 >> 1463045600.58416390 Mix (19.14192s) started
T02 << 1463045600.97412896 Mix (19.53188s) stopped
T02 << 1463045600.97417688 Density (954.06903s) stopped
T02 >> 1463045600.97420692 Hamiltonian (2272.54493s) started
T02 >> 1463045600.97422409 vbar (1.28239s) started
T02 << 1463045600.99960208 vbar (1.30777s) stopped
T02 >> 1463045600.99971700 XC 3D grid (1382.84499s) started
T02 >> 1463045601.47862792 van der Waals (1337.67270s) started
T02 >> 1463045601.58326411 semilocal (270.25256s) started
T02 << 1463045606.95430112 semilocal (275.62359s) stopped
T02 >> 1463045607.02339602 redistribute (135.57283s) started
T02 << 1463045608.01751590 redistribute (136.56695s) stopped
T02 >> 1463045608.01756692 libvdwxc nonlocal (922.95168s) started
T02 << 1463045626.51834512 libvdwxc nonlocal (941.45246s) stopped
T02 >> 1463045626.51841807 redistribute (136.56699s) started
T02 << 1463045628.06207395 redistribute (138.11065s) stopped
T02 << 1463045628.06318402 van der Waals (1364.25726s) stopped
T02 << 1463045628.48179197 XC 3D grid (1410.32706s) stopped
T02 >> 1463045628.48185396 Poisson (325.04843s) started
T02 << 1463045632.86644006 Poisson (329.43302s) stopped
T02 >> 1463045632.86652088 Hartree integrate/restrict (18.33291s) started
T02 << 1463045632.90954494 Hartree integrate/restrict (18.37593s) stopped
T02 >> 1463045632.90959692 Hartree integrate/restrict (18.37597s) started
T02 << 1463045633.32056904 Hartree integrate/restrict (18.78694s) stopped
T02 >> 1463045633.32066298 Atomic (273.43060s) started
T02 >> 1463045633.32326198 XC Correction (0.00172s) started
T02 << 1463045633.32328200 XC Correction (0.00174s) stopped
T02 << 1463045639.60397291 Atomic (279.71391s) stopped
T02 >> 1463045639.60408211 Communicate (271.59216s) started
T02 << 1463045644.36532807 Communicate (276.35341s) stopped
T02 << 1463045644.36536288 Hamiltonian (2315.93608s) stopped
T02 >> 1463045644.36538696 LCAO eigensolver (4003.70181s) started
T02 >> 1463045644.36540103 Potential matrix (86.34502s) started
T02 << 1463045645.79894590 Potential matrix (87.77857s) stopped
T02 >> 1463045645.79904699 DistributedAtomicCorrection (43.42905s) started
T02 << 1463045646.55140901 DistributedAtomicCorrection (44.18141s) stopped
T02 >> 1463045646.55149293 Distribute overlap matrix (397.30860s) started
T02 >> 1463045646.55151796 blocked summation (259.20376s) started
T02 << 1463045650.84908891 blocked summation (263.50133s) stopped
T02 >> 1463045650.85892606 Scalapack redistribute (137.51948s) started
T02 << 1463045653.20668006 Scalapack redistribute (139.86723s) stopped
T02 << 1463045653.20680809 Distribute overlap matrix (403.96391s) stopped
T02 >> 1463045653.21148300 Blacs Orbital Layouts (3310.15131s) started
T02 >> 1463045653.21973491 General diagonalize (3290.80541s) started
T02 << 1463045708.21785903 General diagonalize (3345.80353s) stopped
T02 >> 1463045708.21791196 Redistribute coefs (0.24177s) started
T02 << 1463045708.22235990 Redistribute coefs (0.24622s) stopped
T02 >> 1463045708.22240710 Send coefs to domains (18.58395s) started
T02 << 1463045708.67862391 Send coefs to domains (19.04016s) stopped
T02 << 1463045708.67912602 Blacs Orbital Layouts (3365.61896s) stopped
T02 >> 1463045708.67917705 Calculate projections (166.17486s) started
T02 << 1463045711.49241805 Calculate projections (168.98810s) stopped
T02 << 1463045711.49276996 LCAO eigensolver (4070.82919s) stopped
T02 >> 1463045712.88730693 Density (954.06904s) started
T02 >> 1463045712.88732409 Pseudo density (787.58357s) started
T02 >> 1463045712.88996601 Calculate density matrix (718.43301s) started
T02 << 1463045726.77313590 Calculate density matrix (732.31618s) stopped
T02 >> 1463045726.77320504 Construct density (68.10429s) started
T02 << 1463045728.11116099 Construct density (69.44224s) stopped
T02 >> 1463045728.12547898 Symmetrize density (0.00443s) started
T02 << 1463045728.12555194 Symmetrize density (0.00450s) stopped
T02 << 1463045728.12754512 Pseudo density (802.82379s) stopped
T02 >> 1463045728.12761092 Atomic density matrices (146.16551s) started
T02 << 1463045730.99400210 Atomic density matrices (149.03190s) stopped
T02 >> 1463045730.99404311 Multipole moments (0.43912s) started
T02 << 1463045731.00280309 Multipole moments (0.44788s) stopped
T02 >> 1463045731.00282693 Normalize (0.34505s) started
T02 << 1463045731.00877500 Normalize (0.35100s) stopped
T02 >> 1463045731.00882792 Mix (19.53193s) started
T02 << 1463045731.45409298 Mix (19.97720s) stopped
T02 << 1463045731.45414591 Density (972.63588s) stopped
T02 >> 1463045731.45418000 Hamiltonian (2315.93609s) started
T02 >> 1463045731.45419693 vbar (1.30783s) started
T02 << 1463045731.48313594 vbar (1.33677s) stopped
T02 >> 1463045731.48323798 XC 3D grid (1410.32711s) started
T02 >> 1463045731.91639709 van der Waals (1364.25730s) started
T02 >> 1463045732.02134395 semilocal (275.62366s) started
T02 << 1463045737.37865996 semilocal (280.98098s) stopped
T02 >> 1463045737.44975305 redistribute (138.11069s) started
T02 << 1463045738.44499493 redistribute (139.10593s) stopped
T02 >> 1463045738.44504690 libvdwxc nonlocal (941.45252s) started
T02 << 1463045756.92866111 libvdwxc nonlocal (959.93613s) stopped
T02 >> 1463045756.92873001 redistribute (139.10597s) started
T02 << 1463045758.80931711 redistribute (140.98656s) stopped
T02 << 1463045758.81053090 van der Waals (1391.15143s) stopped
T02 << 1463045759.23785496 XC 3D grid (1438.08173s) stopped
T02 >> 1463045759.23789811 Poisson (329.43308s) started
T02 << 1463045763.64183092 Poisson (333.83701s) stopped
T02 >> 1463045763.64194202 Hartree integrate/restrict (18.78698s) started
T02 << 1463045763.67728209 Hartree integrate/restrict (18.82232s) stopped
T02 >> 1463045763.67740512 Hartree integrate/restrict (18.82240s) started
T02 << 1463045764.01101303 Hartree integrate/restrict (19.15601s) stopped
T02 >> 1463045764.01109505 Atomic (279.71394s) started
T02 >> 1463045764.01336694 XC Correction (0.00175s) started
T02 << 1463045764.01338601 XC Correction (0.00177s) stopped
T02 << 1463045770.31449890 Atomic (286.01734s) stopped
T02 >> 1463045770.31458497 Communicate (276.35343s) started
T02 << 1463045774.79837704 Communicate (280.83723s) stopped
T02 << 1463045774.79840302 Hamiltonian (2359.28032s) stopped
T02 >> 1463045774.79842305 LCAO eigensolver (4070.82921s) started
T02 >> 1463045774.79843497 Potential matrix (87.77862s) started
T02 << 1463045776.24905300 Potential matrix (89.22924s) stopped
T02 >> 1463045776.24913812 DistributedAtomicCorrection (44.18145s) started
T02 << 1463045776.99028111 DistributedAtomicCorrection (44.92260s) stopped
T02 >> 1463045776.99035192 Distribute overlap matrix (403.96393s) started
T02 >> 1463045776.99037504 blocked summation (263.50137s) started
T02 << 1463045781.31517005 blocked summation (267.82617s) stopped
T02 >> 1463045781.32463908 Scalapack redistribute (139.86730s) started
T02 << 1463045783.64097595 Scalapack redistribute (142.18363s) stopped
T02 << 1463045783.64104700 Distribute overlap matrix (410.61462s) stopped
T02 >> 1463045783.64549994 Blacs Orbital Layouts (3365.61898s) started
T02 >> 1463045783.65376091 General diagonalize (3345.80357s) started
T02 << 1463045834.72137809 General diagonalize (3396.87119s) stopped
T02 >> 1463045834.72142100 Redistribute coefs (0.24626s) started
T02 << 1463045834.72491908 Redistribute coefs (0.24976s) stopped
T02 >> 1463045834.72495794 Send coefs to domains (19.04022s) started
T02 << 1463045835.11144090 Send coefs to domains (19.42670s) stopped
T02 << 1463045835.11180401 Blacs Orbital Layouts (3417.08528s) stopped
T02 >> 1463045835.11184096 Calculate projections (168.98816s) started
T02 << 1463045837.91251493 Calculate projections (171.78884s) stopped
T02 << 1463045837.91283607 LCAO eigensolver (4133.94363s) stopped
T02 << 1463045839.32123399 SCF-cycle (7552.54605s) stopped
T02 >> 1463045843.42168188 Force calculation (766.67429s) started
T02 >> 1463045843.42174602 LCAO forces (618.63880s) started
T02 >> 1463045843.42210197 Initial (0.00022s) started
T02 << 1463045843.42211294 Initial (0.00024s) stopped
T02 >> 1463045843.42839003 Get density matrix (331.74000s) started
T02 << 1463045852.60130501 Get density matrix (340.91291s) stopped
T02 >> 1463045852.60134697 Potential (87.62715s) started
T02 << 1463045862.33229589 Potential (97.35809s) stopped
T02 >> 1463045862.33235407 Get density matrix (340.91294s) started
T02 << 1463045890.13499808 Get density matrix (368.71559s) stopped
T02 >> 1463045890.13505411 Prepare TCI loop (20.62839s) started
T02 >> 1463045890.13552403 Get neighbors (19.22431s) started
T02 << 1463045892.13802600 Get neighbors (21.22681s) stopped
T02 >> 1463045892.13908291 broadcast dH (1.39678s) started
T02 << 1463045892.42106199 broadcast dH (1.67876s) stopped
T02 << 1463045892.42110491 Prepare TCI loop (22.91444s) stopped
T02 >> 1463045892.42112398 Not so complicated loop (57.01587s) started
T02 << 1463045898.64400101 Not so complicated loop (63.23874s) stopped
T02 >> 1463045898.76363897 Complicated loop (120.34893s) started
T02 << 1463045911.97319603 Complicated loop (133.55849s) stopped
T02 >> 1463045911.98235011 Wait for sum (0.00095s) started
T02 << 1463045911.98243594 Wait for sum (0.00104s) stopped
T02 << 1463045911.98245096 LCAO forces (687.19950s) stopped
T02 << 1463045929.70492697 Force calculation (852.95753s) stopped
T02 >> 1463045929.72178197 Initialization (1116.21899s) started
T02 << 1463045929.72194409 Initialization (1116.21915s) stopped
T02 >> 1463045929.72217393 Initialization (1116.21917s) started
T02 << 1463045929.72230792 Initialization (1116.21930s) stopped
T02 >> 1463045929.72244310 Initialization (1116.21932s) started
T02 << 1463045929.72257304 Initialization (1116.21945s) stopped
T02 >> 1463045950.04552388 Initialization (1116.21947s) started
T02 >> 1463045950.15875602 Basic WFS set positions (0.88645s) started
T02 >> 1463045950.15878105 Redistribute (0.00615s) started
T02 << 1463045950.15891409 Redistribute (0.00628s) stopped
T02 << 1463045950.25552797 Basic WFS set positions (0.98323s) stopped
T02 >> 1463045950.25555611 Basis functions set positions (18.75504s) started
T02 << 1463045952.27091098 Basis functions set positions (20.77040s) stopped
T02 >> 1463045952.27188206 TCI: Calculate S, T, P (178.74718s) started
T02 << 1463045970.76841903 TCI: Calculate S, T, P (197.24372s) stopped
T02 >> 1463045970.76850104 blocked summation (192.10063s) started
T02 << 1463045994.43508196 blocked summation (215.76721s) stopped
T02 >> 1463045994.44444299 Scalapack redistribute (47.06748s) started
T02 << 1463045999.65926099 Scalapack redistribute (52.28230s) stopped
T02 >> 1463045999.66030192 blocked summation (215.76724s) started
T02 << 1463046000.55028510 blocked summation (216.65722s) stopped
T02 >> 1463046000.55981207 Scalapack redistribute (52.28236s) started
T02 << 1463046000.99629307 Scalapack redistribute (52.71884s) stopped
T02 >> 1463046000.99848795 Redistribute (0.01288s) started
T02 << 1463046000.99920702 Redistribute (0.01360s) stopped
T02 >> 1463046002.72864294 Redistribute (0.01362s) started
T02 << 1463046002.72929311 Redistribute (0.01427s) stopped
T02 >> 1463046002.76018596 LCAO WFS Initialize (654.63399s) started
T02 >> 1463046002.76023102 Density initialize from wavefunctions (131.14353s) started
T02 >> 1463046002.76352811 Calculate density matrix (90.87525s) started
T02 << 1463046013.66133094 Calculate density matrix (101.77306s) stopped
T02 >> 1463046013.66139007 Construct density (12.01407s) started
T02 << 1463046015.00191808 Construct density (13.35460s) stopped
T02 >> 1463046015.01763105 Symmetrize density (0.00077s) started
T02 << 1463046015.01768589 Symmetrize density (0.00082s) stopped
T02 << 1463046018.11626101 Density initialize from wavefunctions (146.49956s) stopped
T02 >> 1463046018.11653805 Hamiltonian (522.51175s) started
T02 >> 1463046018.11655593 vbar (0.25873s) started
T02 << 1463046018.13652205 vbar (0.27870s) stopped
T02 >> 1463046018.13667011 XC 3D grid (275.08526s) started
T02 >> 1463046018.59767389 van der Waals (266.15111s) started
T02 >> 1463046018.70366001 semilocal (54.60963s) started
T02 << 1463046024.14911389 semilocal (60.05508s) stopped
T02 >> 1463046024.21993709 redistribute (26.01452s) started
T02 << 1463046025.17872405 redistribute (26.97331s) stopped
T02 >> 1463046025.17878294 libvdwxc nonlocal (183.77709s) started
T02 << 1463046043.87641501 libvdwxc nonlocal (202.47472s) stopped
T02 >> 1463046043.87648702 redistribute (26.97334s) started
T02 << 1463046045.90539098 redistribute (29.00225s) stopped
T02 << 1463046045.90714598 van der Waals (293.46058s) stopped
T02 << 1463046046.32533097 XC 3D grid (303.27392s) stopped
T02 >> 1463046046.32539296 Poisson (127.53817s) started
T02 << 1463046057.11904001 Poisson (138.33182s) stopped
T02 >> 1463046057.11913610 Hartree integrate/restrict (3.72808s) started
T02 << 1463046057.15571404 Hartree integrate/restrict (3.76466s) stopped
T02 >> 1463046057.15579700 Hartree integrate/restrict (3.76471s) started
T02 << 1463046057.50064898 Hartree integrate/restrict (4.10956s) stopped
T02 >> 1463046057.50073504 Atomic (67.11436s) started
T02 >> 1463046057.50345111 XC Correction (0.00039s) started
T02 << 1463046057.50347209 XC Correction (0.00041s) stopped
T02 << 1463046065.28056192 Atomic (74.89419s) stopped
T02 >> 1463046065.28070688 Communicate (48.76172s) started
T02 << 1463046069.59521008 Communicate (53.07623s) stopped
T02 << 1463046069.59523797 Hamiltonian (573.99045s) stopped
T02 << 1463046069.59525108 LCAO WFS Initialize (721.46905s) stopped
T02 << 1463046069.60723710 Initialization (1235.78118s) stopped
T02 >> 1463046069.63358307 SCF-cycle (7552.54607s) started
T02 >> 1463046069.63364100 LCAO eigensolver (4133.94364s) started
T02 >> 1463046069.63365507 Potential matrix (89.22929s) started
T02 << 1463046071.06972408 Potential matrix (90.66536s) stopped
T02 >> 1463046071.06979489 DistributedAtomicCorrection (44.92263s) started
T02 << 1463046071.81495595 DistributedAtomicCorrection (45.66780s) stopped
T02 >> 1463046071.81500006 Distribute overlap matrix (410.61463s) started
T02 >> 1463046071.81503510 blocked summation (267.82620s) started
T02 << 1463046076.59852791 blocked summation (272.60969s) stopped
T02 >> 1463046076.60796809 Scalapack redistribute (142.18367s) started
T02 << 1463046078.75588608 Scalapack redistribute (144.33159s) stopped
T02 << 1463046078.75598097 Distribute overlap matrix (417.55561s) stopped
T02 >> 1463046078.76016593 Blacs Orbital Layouts (3417.08530s) started
T02 >> 1463046078.76838589 General diagonalize (3396.87122s) started
T02 << 1463046133.67077088 General diagonalize (3451.77361s) stopped
T02 >> 1463046133.67082310 Redistribute coefs (0.24979s) started
T02 << 1463046133.67560792 Redistribute coefs (0.25457s) stopped
T02 >> 1463046133.67566490 Send coefs to domains (19.42674s) started
T02 << 1463046133.77687192 Send coefs to domains (19.52794s) stopped
T02 << 1463046133.77732706 Blacs Orbital Layouts (3472.10246s) stopped
T02 >> 1463046133.77735901 Calculate projections (171.78889s) started
T02 << 1463046136.57788110 Calculate projections (174.58941s) stopped
T02 << 1463046136.57810807 LCAO eigensolver (4200.88811s) stopped
T02 >> 1463046137.97327590 Density (972.63590s) started
T02 >> 1463046137.97329211 Pseudo density (802.82384s) started
T02 >> 1463046137.97627711 Calculate density matrix (732.31622s) started
T02 << 1463046153.06113195 Calculate density matrix (747.40108s) stopped
T02 >> 1463046153.06119800 Construct density (69.44230s) started
T02 << 1463046154.39967394 Construct density (70.78078s) stopped
T02 >> 1463046154.41390204 Symmetrize density (0.00452s) started
T02 << 1463046154.41398001 Symmetrize density (0.00459s) stopped
T02 << 1463046154.41604900 Pseudo density (819.26660s) stopped
T02 >> 1463046154.41611505 Atomic density matrices (149.03194s) started
T02 << 1463046157.33746195 Atomic density matrices (151.95328s) stopped
T02 >> 1463046157.33750010 Multipole moments (0.44789s) started
T02 << 1463046157.34696102 Multipole moments (0.45735s) stopped
T02 >> 1463046157.34698701 Normalize (0.35104s) started
T02 << 1463046157.35276508 Normalize (0.35681s) stopped
T02 >> 1463046157.35283399 Mix (19.97725s) started
T02 << 1463046157.68262005 Mix (20.30703s) stopped
T02 << 1463046157.68269205 Density (992.34531s) stopped
T02 >> 1463046157.68272400 Hamiltonian (2359.28033s) started
T02 >> 1463046157.68273997 vbar (1.33683s) started
T02 << 1463046157.71857595 vbar (1.37267s) stopped
T02 >> 1463046157.71867990 XC 3D grid (1438.08176s) started
T02 >> 1463046158.16208196 van der Waals (1391.15147s) started
T02 >> 1463046158.26764488 semilocal (280.98107s) started
T02 << 1463046163.62694597 semilocal (286.34037s) stopped
T02 >> 1463046163.69788599 redistribute (140.98660s) started
T02 << 1463046164.72838306 redistribute (142.01709s) stopped
T02 >> 1463046164.72843790 libvdwxc nonlocal (959.93618s) started
T02 << 1463046183.38287592 libvdwxc nonlocal (978.59062s) stopped
T02 >> 1463046183.38295698 redistribute (142.01713s) started
T02 << 1463046185.01175094 redistribute (143.64593s) stopped
T02 << 1463046185.01383090 van der Waals (1418.00322s) stopped
T02 << 1463046185.42566705 XC 3D grid (1465.78875s) stopped
T02 >> 1463046185.42572308 Poisson (333.83710s) started
T02 << 1463046191.24805689 Poisson (339.65943s) stopped
T02 >> 1463046191.24813294 Hartree integrate/restrict (19.15604s) started
T02 << 1463046191.28933406 Hartree integrate/restrict (19.19724s) stopped
T02 >> 1463046191.28938890 Hartree integrate/restrict (19.19728s) started
T02 << 1463046191.61563396 Hartree integrate/restrict (19.52352s) stopped
T02 >> 1463046191.61572289 Atomic (286.01736s) started
T02 >> 1463046191.61841512 XC Correction (0.00179s) started
T02 << 1463046191.61843801 XC Correction (0.00181s) stopped
T02 << 1463046199.31044888 Atomic (293.71209s) stopped
T02 >> 1463046199.31056595 Communicate (280.83724s) started
T02 << 1463046203.50242400 Communicate (285.02910s) stopped
T02 << 1463046203.50244999 Hamiltonian (2405.10006s) stopped
T02 >> 1463046203.50247192 LCAO eigensolver (4200.88813s) started
T02 >> 1463046203.50248504 Potential matrix (90.66540s) started
T02 << 1463046204.93851304 Potential matrix (92.10143s) stopped
T02 >> 1463046204.93861508 DistributedAtomicCorrection (45.66783s) started
T02 << 1463046205.68866611 DistributedAtomicCorrection (46.41788s) stopped
T02 >> 1463046205.68871903 Distribute overlap matrix (417.55563s) started
T02 >> 1463046205.68875790 blocked summation (272.60973s) started
T02 << 1463046210.03422403 blocked summation (276.95519s) stopped
T02 >> 1463046210.04340792 Scalapack redistribute (144.33165s) started
T02 << 1463046212.27547598 Scalapack redistribute (146.56372s) stopped
T02 << 1463046212.27558398 Distribute overlap matrix (424.14249s) stopped
T02 >> 1463046212.28007102 Blacs Orbital Layouts (3472.10248s) started
T02 >> 1463046212.28846097 General diagonalize (3451.77365s) started
T02 << 1463046266.83658695 General diagonalize (3506.32178s) stopped
T02 >> 1463046266.83663893 Redistribute coefs (0.25462s) started
T02 << 1463046266.84135008 Redistribute coefs (0.25933s) stopped
T02 >> 1463046266.84139895 Send coefs to domains (19.52799s) started
T02 << 1463046266.99872088 Send coefs to domains (19.68531s) stopped
T02 << 1463046266.99924302 Blacs Orbital Layouts (3526.82165s) stopped
T02 >> 1463046266.99928093 Calculate projections (174.58947s) started
T02 << 1463046269.79709196 Calculate projections (177.38728s) stopped
T02 << 1463046269.79729199 LCAO eigensolver (4267.18295s) stopped
T02 >> 1463046271.16696095 Density (992.34533s) started
T02 >> 1463046271.16697598 Pseudo density (819.26665s) started
T02 >> 1463046271.16980290 Calculate density matrix (747.40112s) started
T02 << 1463046285.15229607 Calculate density matrix (761.38361s) stopped
T02 >> 1463046285.15238500 Construct density (70.78084s) started
T02 << 1463046286.49283791 Construct density (72.12129s) stopped
T02 >> 1463046286.50702596 Symmetrize density (0.00461s) started
T02 << 1463046286.50710201 Symmetrize density (0.00469s) stopped
T02 << 1463046286.50917006 Pseudo density (834.60885s) stopped
T02 >> 1463046286.50923705 Atomic density matrices (151.95331s) started
T02 << 1463046289.42834210 Atomic density matrices (154.87242s) stopped
T02 >> 1463046289.42837906 Multipole moments (0.45737s) started
T02 << 1463046289.43775105 Multipole moments (0.46674s) stopped
T02 >> 1463046289.43777609 Normalize (0.35686s) started
T02 << 1463046289.44360709 Normalize (0.36270s) stopped
T02 >> 1463046289.44369102 Mix (20.30710s) started
T02 << 1463046289.79130793 Mix (20.65472s) stopped
T02 << 1463046289.79135704 Density (1010.96972s) stopped
T02 >> 1463046289.79138303 Hamiltonian (2405.10007s) started
T02 >> 1463046289.79139805 vbar (1.37272s) started
T02 << 1463046289.82070303 vbar (1.40203s) stopped
T02 >> 1463046289.82083297 XC 3D grid (1465.78879s) started
T02 >> 1463046290.26529002 van der Waals (1418.00331s) started
T02 >> 1463046290.37141895 semilocal (286.34051s) started
T02 << 1463046295.84807396 semilocal (291.81716s) stopped
T02 >> 1463046295.91779304 redistribute (143.64599s) started
T02 << 1463046296.84285498 redistribute (144.57105s) stopped
T02 >> 1463046296.84290600 libvdwxc nonlocal (978.59068s) started
T02 << 1463046315.15370297 libvdwxc nonlocal (996.90148s) stopped
T02 >> 1463046315.15378308 redistribute (144.57109s) started
T02 << 1463046316.77572703 redistribute (146.19303s) stopped
T02 << 1463046316.77721095 van der Waals (1444.51523s) stopped
T02 << 1463046317.18782711 XC 3D grid (1493.15579s) stopped
T02 >> 1463046317.18787789 Poisson (339.65949s) started
T02 << 1463046322.95383000 Poisson (345.42544s) stopped
T02 >> 1463046322.95395494 Hartree integrate/restrict (19.52356s) started
T02 << 1463046322.99512506 Hartree integrate/restrict (19.56473s) stopped
T02 >> 1463046322.99521303 Hartree integrate/restrict (19.56479s) started
T02 << 1463046323.31601095 Hartree integrate/restrict (19.88559s) stopped
T02 >> 1463046323.31609797 Atomic (293.71211s) started
T02 >> 1463046323.31855989 XC Correction (0.00182s) started
T02 << 1463046323.31858397 XC Correction (0.00185s) stopped
T02 << 1463046330.15927911 Atomic (300.55530s) stopped
T02 >> 1463046330.15937400 Communicate (285.02912s) started
T02 << 1463046335.36078906 Communicate (290.23053s) stopped
T02 << 1463046335.36082697 Hamiltonian (2450.66951s) stopped
T02 >> 1463046335.36085200 LCAO eigensolver (4267.18297s) started
T02 >> 1463046335.36086512 Potential matrix (92.10149s) started
T02 << 1463046336.79812598 Potential matrix (93.53875s) stopped
T02 >> 1463046336.79822803 DistributedAtomicCorrection (46.41793s) started
T02 << 1463046337.54724193 DistributedAtomicCorrection (47.16694s) stopped
T02 >> 1463046337.54729390 Distribute overlap matrix (424.14251s) started
T02 >> 1463046337.54733205 blocked summation (276.95523s) started
T02 << 1463046341.89833903 blocked summation (281.30624s) stopped
T02 >> 1463046341.90770006 Scalapack redistribute (146.56378s) started
T02 << 1463046344.12687993 Scalapack redistribute (148.78296s) stopped
T02 << 1463046344.12698293 Distribute overlap matrix (430.72220s) stopped
T02 >> 1463046344.13147306 Blacs Orbital Layouts (3526.82167s) started
T02 >> 1463046344.13965106 General diagonalize (3506.32182s) started
T02 << 1463046399.65678811 General diagonalize (3561.83895s) stopped
T02 >> 1463046399.65684009 Redistribute coefs (0.25937s) started
T02 << 1463046399.66162992 Redistribute coefs (0.26416s) stopped
T02 >> 1463046399.66170597 Send coefs to domains (19.68541s) started
T02 << 1463046399.77971101 Send coefs to domains (19.80341s) stopped
T02 << 1463046399.78017902 Blacs Orbital Layouts (3582.47038s) stopped
T02 >> 1463046399.78020906 Calculate projections (177.38733s) started
T02 << 1463046402.57889605 Calculate projections (180.18602s) stopped
T02 << 1463046402.57925296 LCAO eigensolver (4334.40137s) stopped
T02 >> 1463046403.94768095 Density (1010.96974s) started
T02 >> 1463046403.94769812 Pseudo density (834.60890s) started
T02 >> 1463046403.94984388 Calculate density matrix (761.38367s) started
T02 << 1463046418.36430597 Calculate density matrix (775.79813s) stopped
T02 >> 1463046418.36437201 Construct density (72.12135s) started
T02 << 1463046419.70464396 Construct density (73.46163s) stopped
T02 >> 1463046419.71856093 Symmetrize density (0.00471s) started
T02 << 1463046419.71863103 Symmetrize density (0.00478s) stopped
T02 << 1463046419.72066808 Pseudo density (850.38187s) stopped
T02 >> 1463046419.72073507 Atomic density matrices (154.87245s) started
T02 << 1463046422.62935805 Atomic density matrices (157.78107s) stopped
T02 >> 1463046422.62939692 Multipole moments (0.46676s) started
T02 << 1463046422.63888907 Multipole moments (0.47625s) stopped
T02 >> 1463046422.63891411 Normalize (0.36276s) started
T02 << 1463046422.64472890 Normalize (0.36858s) stopped
T02 >> 1463046422.64485598 Mix (20.65477s) started
T02 << 1463046423.00771189 Mix (21.01762s) stopped
T02 << 1463046423.00778008 Density (1030.02983s) stopped
T02 >> 1463046423.00781012 Hamiltonian (2450.66952s) started
T02 >> 1463046423.00782609 vbar (1.40210s) started
T02 << 1463046423.03036189 vbar (1.42463s) stopped
T02 >> 1463046423.03052306 XC 3D grid (1493.15583s) started
T02 >> 1463046423.49386501 van der Waals (1444.51533s) started
T02 >> 1463046423.60534906 semilocal (291.81724s) started
T02 << 1463046429.06414008 semilocal (297.27603s) stopped
T02 >> 1463046429.13460493 redistribute (146.19310s) started
T02 << 1463046430.02207899 redistribute (147.08057s) stopped
T02 >> 1463046430.02212906 libvdwxc nonlocal (996.90154s) started
T02 << 1463046448.51120806 libvdwxc nonlocal (1015.39062s) stopped
T02 >> 1463046448.51128602 redistribute (147.08061s) started
T02 << 1463046450.14806008 redistribute (148.71739s) stopped
T02 << 1463046450.14963293 van der Waals (1471.17109s) stopped
T02 << 1463046450.55758309 XC 3D grid (1520.68289s) stopped
T02 >> 1463046450.55763412 Poisson (345.42554s) started
T02 << 1463046456.34059095 Poisson (351.20850s) stopped
T02 >> 1463046456.34073210 Hartree integrate/restrict (19.88563s) started
T02 << 1463046456.38200402 Hartree integrate/restrict (19.92690s) stopped
T02 >> 1463046456.38208795 Hartree integrate/restrict (19.92696s) started
T02 << 1463046456.70795107 Hartree integrate/restrict (20.25282s) stopped
T02 >> 1463046456.70803595 Atomic (300.55532s) started
T02 >> 1463046456.71049690 XC Correction (0.00186s) started
T02 << 1463046456.71052504 XC Correction (0.00189s) stopped
T02 << 1463046463.15357089 Atomic (307.00085s) stopped
T02 >> 1463046463.15368891 Communicate (290.23056s) started
T02 << 1463046468.10858488 Communicate (295.18545s) stopped
T02 << 1463046468.10862803 Hamiltonian (2495.77034s) stopped
T02 >> 1463046468.10865903 LCAO eigensolver (4334.40139s) started
T02 >> 1463046468.10867310 Potential matrix (93.53881s) started
T02 << 1463046469.54398203 Potential matrix (94.97411s) stopped
T02 >> 1463046469.54407001 DistributedAtomicCorrection (47.16698s) started
T02 << 1463046470.29544592 DistributedAtomicCorrection (47.91836s) stopped
T02 >> 1463046470.29549909 Distribute overlap matrix (430.72221s) started
T02 >> 1463046470.29553699 blocked summation (281.30628s) started
T02 << 1463046474.63337994 blocked summation (285.64412s) stopped
T02 >> 1463046474.64320493 Scalapack redistribute (148.78302s) started
T02 << 1463046476.96705699 Scalapack redistribute (151.10687s) stopped
T02 << 1463046476.96716905 Distribute overlap matrix (437.39388s) stopped
T02 >> 1463046476.97136593 Blacs Orbital Layouts (3582.47040s) started
T02 >> 1463046476.97962093 General diagonalize (3561.83900s) started
T02 << 1463046530.57354498 General diagonalize (3615.43292s) stopped
T02 >> 1463046530.57359695 Redistribute coefs (0.26422s) started
T02 << 1463046530.57816696 Redistribute coefs (0.26879s) stopped
T02 >> 1463046530.57823491 Send coefs to domains (19.80346s) started
T02 << 1463046530.76347899 Send coefs to domains (19.98870s) stopped
T02 << 1463046530.76389790 Blacs Orbital Layouts (3636.26293s) stopped
T02 >> 1463046530.76393390 Calculate projections (180.18608s) started
T02 << 1463046533.56154799 Calculate projections (182.98369s) stopped
T02 << 1463046533.56190205 LCAO eigensolver (4399.85463s) stopped
T02 >> 1463046534.93535399 Density (1030.02985s) started
T02 >> 1463046534.93536997 Pseudo density (850.38192s) started
T02 >> 1463046534.93776894 Calculate density matrix (775.79818s) started
T02 << 1463046549.03904200 Calculate density matrix (789.89945s) stopped
T02 >> 1463046549.03912997 Construct density (73.46169s) started
T02 << 1463046550.37748003 Construct density (74.80004s) stopped
T02 >> 1463046550.39175010 Symmetrize density (0.00480s) started
T02 << 1463046550.39182711 Symmetrize density (0.00487s) stopped
T02 << 1463046550.39388204 Pseudo density (865.84044s) stopped
T02 >> 1463046550.39394903 Atomic density matrices (157.78110s) started
T02 << 1463046553.31335998 Atomic density matrices (160.70051s) stopped
T02 >> 1463046553.31339908 Multipole moments (0.47627s) started
T02 << 1463046553.32296491 Multipole moments (0.48584s) stopped
T02 >> 1463046553.32298899 Normalize (0.36868s) started
T02 << 1463046553.32875705 Normalize (0.37445s) stopped
T02 >> 1463046553.32884002 Mix (21.01769s) started
T02 << 1463046553.71855307 Mix (21.40740s) stopped
T02 << 1463046553.71861601 Density (1048.81311s) stopped
T02 >> 1463046553.71864390 Hamiltonian (2495.77036s) started
T02 >> 1463046553.71866703 vbar (1.42472s) started
T02 << 1463046553.74336696 vbar (1.44942s) stopped
T02 >> 1463046553.74348903 XC 3D grid (1520.68293s) started
T02 >> 1463046554.22341704 van der Waals (1471.17116s) started
T02 >> 1463046554.33243895 semilocal (297.27613s) started
T02 << 1463046559.81019592 semilocal (302.75388s) stopped
T02 >> 1463046559.88235307 redistribute (148.71745s) started
T02 << 1463046560.80704308 redistribute (149.64214s) stopped
T02 >> 1463046560.80709410 libvdwxc nonlocal (1015.39067s) started
T02 << 1463046579.39314508 libvdwxc nonlocal (1033.97672s) stopped
T02 >> 1463046579.39325190 redistribute (149.64218s) started
T02 << 1463046581.01858902 redistribute (151.26752s) stopped
T02 << 1463046581.01991796 van der Waals (1497.96766s) stopped
T02 << 1463046581.43447304 XC 3D grid (1548.37391s) stopped
T02 >> 1463046581.43452406 Poisson (351.20861s) started
T02 << 1463046585.81404305 Poisson (355.58813s) stopped
T02 >> 1463046585.81414199 Hartree integrate/restrict (20.25286s) started
T02 << 1463046585.85544491 Hartree integrate/restrict (20.29416s) stopped
T02 >> 1463046585.85549212 Hartree integrate/restrict (20.29419s) started
T02 << 1463046586.18057299 Hartree integrate/restrict (20.61927s) stopped
T02 >> 1463046586.18066001 Atomic (307.00088s) started
T02 >> 1463046586.18323588 XC Correction (0.00190s) started
T02 << 1463046586.18326592 XC Correction (0.00193s) stopped
T02 << 1463046592.59717989 Atomic (313.41740s) stopped
T02 >> 1463046592.59729004 Communicate (295.18548s) started
T02 << 1463046597.46939397 Communicate (300.05759s) stopped
T02 << 1463046597.46942401 Hamiltonian (2539.52114s) stopped
T02 >> 1463046597.46944904 LCAO eigensolver (4399.85465s) started
T02 >> 1463046597.46946192 Potential matrix (94.97417s) started
T02 << 1463046598.90470505 Potential matrix (96.40941s) stopped
T02 >> 1463046598.90480590 DistributedAtomicCorrection (47.91840s) started
T02 << 1463046599.65574002 DistributedAtomicCorrection (48.66934s) stopped
T02 >> 1463046599.65582395 Distribute overlap matrix (437.39389s) started
T02 >> 1463046599.65584898 blocked summation (285.64416s) started
T02 << 1463046604.01823997 blocked summation (290.00655s) stopped
T02 >> 1463046604.02807593 Scalapack redistribute (151.10693s) started
T02 << 1463046606.29386091 Scalapack redistribute (153.37272s) stopped
T02 << 1463046606.29394794 Distribute overlap matrix (444.03202s) stopped
T02 >> 1463046606.29856801 Blacs Orbital Layouts (3636.26295s) started
T02 >> 1463046606.30678892 General diagonalize (3615.43296s) started
T02 << 1463046661.05122900 General diagonalize (3670.17740s) stopped
T02 >> 1463046661.05128002 Redistribute coefs (0.26885s) started
T02 << 1463046661.05576491 Redistribute coefs (0.27333s) stopped
T02 >> 1463046661.05581498 Send coefs to domains (19.98878s) started
T02 << 1463046661.14405704 Send coefs to domains (20.07702s) stopped
T02 << 1463046661.14439607 Blacs Orbital Layouts (3691.10878s) stopped
T02 >> 1463046661.14442801 Calculate projections (182.98375s) started
T02 << 1463046663.94186497 Calculate projections (185.78118s) stopped
T02 << 1463046663.94219589 LCAO eigensolver (4466.32740s) stopped
T02 >> 1463046665.34301805 Density (1048.81312s) started
T02 >> 1463046665.34303498 Pseudo density (865.84049s) started
T02 >> 1463046665.34576988 Calculate density matrix (789.89951s) started
T02 << 1463046679.28794503 Calculate density matrix (803.84169s) stopped
T02 >> 1463046679.28801298 Construct density (74.80010s) started
T02 << 1463046680.62676597 Construct density (76.13885s) stopped
T02 >> 1463046680.64100695 Symmetrize density (0.00489s) started
T02 << 1463046680.64108109 Symmetrize density (0.00497s) stopped
T02 << 1463046680.64313197 Pseudo density (881.14059s) stopped
T02 >> 1463046680.64320111 Atomic density matrices (160.70054s) started
T02 << 1463046683.61216211 Atomic density matrices (163.66950s) stopped
T02 >> 1463046683.61220407 Multipole moments (0.48585s) started
T02 << 1463046683.62176991 Multipole moments (0.49542s) stopped
T02 >> 1463046683.62179399 Normalize (0.37451s) started
T02 << 1463046683.62764597 Normalize (0.38036s) stopped
T02 >> 1463046683.62769604 Mix (21.40746s) started
T02 << 1463046684.03603911 Mix (21.81581s) stopped
T02 << 1463046684.03610611 Density (1067.50621s) stopped
T02 >> 1463046684.03613710 Hamiltonian (2539.52115s) started
T02 >> 1463046684.03615308 vbar (1.44949s) started
T02 << 1463046684.06709290 vbar (1.48043s) stopped
T02 >> 1463046684.06725907 XC 3D grid (1548.37395s) started
T02 >> 1463046684.50631094 van der Waals (1497.96777s) started
T02 >> 1463046684.61329198 semilocal (302.75397s) started
T02 << 1463046690.00780296 semilocal (308.14849s) stopped
T02 >> 1463046690.07955098 redistribute (151.26765s) started
T02 << 1463046691.07106209 redistribute (152.25916s) stopped
T02 >> 1463046691.07113504 libvdwxc nonlocal (1033.97681s) started
T02 << 1463046709.79882193 libvdwxc nonlocal (1052.70450s) stopped
T02 >> 1463046709.79889703 redistribute (152.25920s) started
T02 << 1463046711.36198497 redistribute (153.82229s) stopped
T02 << 1463046711.36387300 van der Waals (1524.82533s) stopped
T02 << 1463046711.76557398 XC 3D grid (1576.07227s) stopped
T02 >> 1463046711.76562405 Poisson (355.58821s) started
T02 << 1463046716.18880200 Poisson (360.01139s) stopped
T02 >> 1463046716.18888497 Hartree integrate/restrict (20.61931s) started
T02 << 1463046716.23494411 Hartree integrate/restrict (20.66537s) stopped
T02 >> 1463046716.23499489 Hartree integrate/restrict (20.66540s) started
T02 << 1463046716.55427289 Hartree integrate/restrict (20.98468s) stopped
T02 >> 1463046716.55436110 Atomic (313.41743s) started
T02 >> 1463046716.55689001 XC Correction (0.00195s) started
T02 << 1463046716.55691195 XC Correction (0.00197s) stopped
T02 << 1463046722.97800803 Atomic (319.84107s) stopped
T02 >> 1463046722.97812200 Communicate (300.05761s) started
T02 << 1463046727.83472800 Communicate (304.91421s) stopped
T02 << 1463046727.83475494 Hamiltonian (2583.31977s) stopped
T02 >> 1463046727.83477807 LCAO eigensolver (4466.32742s) started
T02 >> 1463046727.83479095 Potential matrix (96.40947s) started
T02 << 1463046729.27296305 Potential matrix (97.84764s) stopped
T02 >> 1463046729.27306390 DistributedAtomicCorrection (48.66938s) started
T02 << 1463046730.02448392 DistributedAtomicCorrection (49.42080s) stopped
T02 >> 1463046730.02457690 Distribute overlap matrix (444.03203s) started
T02 >> 1463046730.02460289 blocked summation (290.00659s) started
T02 << 1463046734.36636996 blocked summation (294.34836s) stopped
T02 >> 1463046734.37549901 Scalapack redistribute (153.37276s) started
T02 << 1463046736.65645409 Scalapack redistribute (155.65372s) stopped
T02 << 1463046736.65653491 Distribute overlap matrix (450.66399s) stopped
T02 >> 1463046736.66103411 Blacs Orbital Layouts (3691.10880s) started
T02 >> 1463046736.66973591 General diagonalize (3670.17744s) started
T02 << 1463046788.69935703 General diagonalize (3722.20706s) stopped
T02 >> 1463046788.69940901 Redistribute coefs (0.27337s) started
T02 << 1463046788.70397592 Redistribute coefs (0.27794s) stopped
T02 >> 1463046788.70402908 Send coefs to domains (20.07707s) started
T02 << 1463046788.79910994 Send coefs to domains (20.17215s) stopped
T02 << 1463046788.79946494 Blacs Orbital Layouts (3743.24723s) stopped
T02 >> 1463046788.79950690 Calculate projections (185.78124s) started
T02 << 1463046791.59772396 Calculate projections (188.57946s) stopped
T02 << 1463046791.59791398 LCAO eigensolver (4530.09055s) stopped
T02 << 1463046792.99964499 SCF-cycle (8275.91213s) stopped
T02 >> 1463046797.17198801 Force calculation (852.95756s) started
T02 >> 1463046797.17207694 LCAO forces (687.19951s) started
T02 >> 1463046797.17244101 Initial (0.00025s) started
T02 << 1463046797.17245293 Initial (0.00026s) stopped
T02 >> 1463046797.17872906 Get density matrix (368.71562s) started
T02 << 1463046806.34906912 Get density matrix (377.88596s) stopped
T02 >> 1463046806.34912205 Potential (97.35814s) started
T02 << 1463046816.05695891 Potential (107.06598s) stopped
T02 >> 1463046816.05703092 Get density matrix (377.88600s) started
T02 << 1463046843.83417201 Get density matrix (405.66314s) stopped
T02 >> 1463046843.83424306 Prepare TCI loop (22.91446s) started
T02 >> 1463046843.83480906 Get neighbors (21.22687s) started
T02 << 1463046846.15302801 Get neighbors (23.54508s) stopped
T02 >> 1463046846.15329409 broadcast dH (1.67878s) started
T02 << 1463046846.16489100 broadcast dH (1.69038s) stopped
T02 << 1463046846.16493511 Prepare TCI loop (25.24515s) stopped
T02 >> 1463046846.16495490 Not so complicated loop (63.23878s) started
T02 << 1463046852.80494499 Not so complicated loop (69.87877s) stopped
T02 >> 1463046852.95557189 Complicated loop (133.55852s) started
T02 << 1463046866.90055108 Complicated loop (147.50350s) stopped
T02 >> 1463046866.91011095 Wait for sum (0.00105s) started
T02 << 1463046866.91020107 Wait for sum (0.00114s) stopped
T02 << 1463046866.91021490 LCAO forces (756.93765s) stopped
T02 << 1463046882.29831600 Force calculation (938.08388s) stopped
T02 >> 1463046882.31557989 Initialization (1235.78119s) started
T02 << 1463046882.31576109 Initialization (1235.78137s) stopped
T02 >> 1463046882.31602907 Initialization (1235.78139s) started
T02 << 1463046882.31616402 Initialization (1235.78153s) stopped
T02 >> 1463046882.31630206 Initialization (1235.78154s) started
T02 << 1463046882.31643510 Initialization (1235.78167s) stopped
T02 >> 1463046902.65194702 Initialization (1235.78169s) started
T02 >> 1463046902.75301290 Basic WFS set positions (0.98325s) started
T02 >> 1463046902.75304008 Redistribute (0.00629s) started
T02 << 1463046902.75317311 Redistribute (0.00643s) stopped
T02 << 1463046902.85195208 Basic WFS set positions (1.08219s) stopped
T02 >> 1463046902.85197592 Basis functions set positions (20.77043s) started
T02 << 1463046904.93104100 Basis functions set positions (22.84949s) stopped
T02 >> 1463046904.93189692 TCI: Calculate S, T, P (197.24375s) started
T02 << 1463046923.62408400 TCI: Calculate S, T, P (215.93594s) stopped
T02 >> 1463046923.62418008 blocked summation (216.65726s) started
T02 << 1463046948.43687797 blocked summation (241.46996s) stopped
T02 >> 1463046948.44562888 Scalapack redistribute (52.71889s) started
T02 << 1463046953.48657107 Scalapack redistribute (57.75983s) stopped
T02 >> 1463046953.48756504 blocked summation (241.47000s) started
T02 << 1463046954.42103004 blocked summation (242.40346s) stopped
T02 >> 1463046954.43043303 Scalapack redistribute (57.75990s) started
T02 << 1463046954.75697899 Scalapack redistribute (58.08645s) stopped
T02 >> 1463046954.75929403 Redistribute (0.01429s) started
T02 << 1463046954.76007605 Redistribute (0.01507s) stopped
T02 >> 1463046956.36478996 Redistribute (0.01509s) started
T02 << 1463046956.36541390 Redistribute (0.01571s) stopped
T02 >> 1463046956.38348198 LCAO WFS Initialize (721.46907s) started
T02 >> 1463046956.38355994 Density initialize from wavefunctions (146.49962s) started
T02 >> 1463046956.38829589 Calculate density matrix (101.77310s) started
T02 << 1463046966.24150491 Calculate density matrix (111.62631s) stopped
T02 >> 1463046966.24157190 Construct density (13.35465s) started
T02 << 1463046967.57966304 Construct density (14.69274s) stopped
T02 >> 1463046967.59430790 Symmetrize density (0.00084s) started
T02 << 1463046967.59437490 Symmetrize density (0.00091s) stopped
T02 << 1463046970.88404894 Density initialize from wavefunctions (161.00011s) stopped
T02 >> 1463046970.88434100 Hamiltonian (573.99047s) started
T02 >> 1463046970.88435888 vbar (0.27879s) started
T02 << 1463046970.90638304 vbar (0.30081s) stopped
T02 >> 1463046970.90651989 XC 3D grid (303.27397s) started
T02 >> 1463046971.29789710 van der Waals (293.46066s) started
T02 >> 1463046971.40562892 semilocal (60.05515s) started
T02 << 1463046976.86006093 semilocal (65.50958s) stopped
T02 >> 1463046976.92599702 redistribute (29.00234s) started
T02 << 1463046977.88582993 redistribute (29.96217s) stopped
T02 >> 1463046977.88590097 libvdwxc nonlocal (202.47477s) started
T02 << 1463046996.57777810 libvdwxc nonlocal (221.16665s) stopped
T02 >> 1463046996.57785892 redistribute (29.96221s) started
T02 << 1463046998.31809497 redistribute (31.70245s) stopped
T02 << 1463046998.31947589 van der Waals (320.48224s) stopped
T02 << 1463046998.74246097 XC 3D grid (331.10991s) stopped
T02 >> 1463046998.74251199 Poisson (138.33189s) started
T02 << 1463047008.11691403 Poisson (147.70629s) stopped
T02 >> 1463047008.11703801 Hartree integrate/restrict (4.10960s) started
T02 << 1463047008.16315699 Hartree integrate/restrict (4.15572s) stopped
T02 >> 1463047008.16320491 Hartree integrate/restrict (4.15575s) started
T02 << 1463047008.47771096 Hartree integrate/restrict (4.47026s) stopped
T02 >> 1463047008.47780299 Atomic (74.89421s) started
T02 >> 1463047008.48112607 XC Correction (0.00042s) started
T02 << 1463047008.48114705 XC Correction (0.00044s) stopped
T02 << 1463047016.45849705 Atomic (82.87490s) stopped
T02 >> 1463047016.45870209 Communicate (53.07624s) started
T02 << 1463047020.42707396 Communicate (57.04461s) stopped
T02 << 1463047020.42710090 Hamiltonian (623.53323s) stopped
T02 << 1463047020.42711401 LCAO WFS Initialize (785.51270s) stopped
T02 << 1463047020.43928599 Initialization (1353.56903s) stopped
T02 >> 1463047020.46710706 SCF-cycle (8275.91216s) started
T02 >> 1463047020.46715212 LCAO eigensolver (4530.09057s) started
T02 >> 1463047020.46716499 Potential matrix (97.84770s) started
T02 << 1463047021.91402793 Potential matrix (99.29456s) stopped
T02 >> 1463047021.91411901 DistributedAtomicCorrection (49.42084s) started
T02 << 1463047022.67889309 DistributedAtomicCorrection (50.18562s) stopped
T02 >> 1463047022.67894602 Distribute overlap matrix (450.66400s) started
T02 >> 1463047022.67898703 blocked summation (294.34839s) started
T02 << 1463047027.53567195 blocked summation (299.20508s) stopped
T02 >> 1463047027.54575300 Scalapack redistribute (155.65376s) started
T02 << 1463047029.59598708 Scalapack redistribute (157.70399s) stopped
T02 << 1463047029.59610796 Distribute overlap matrix (457.58116s) stopped
T02 >> 1463047029.60031891 Blacs Orbital Layouts (3743.24725s) started
T02 >> 1463047029.60857797 General diagonalize (3722.20711s) started
T02 << 1463047085.46104908 General diagonalize (3778.05958s) stopped
T02 >> 1463047085.46110010 Redistribute coefs (0.27798s) started
T02 << 1463047085.46596289 Redistribute coefs (0.28284s) stopped
T02 >> 1463047085.46601009 Send coefs to domains (20.17219s) started
T02 << 1463047085.81964898 Send coefs to domains (20.52583s) stopped
T02 << 1463047085.81991291 Blacs Orbital Layouts (3799.46684s) stopped
T02 >> 1463047085.81994700 Calculate projections (188.57951s) started
T02 << 1463047088.62095904 Calculate projections (191.38053s) stopped
T02 << 1463047088.62132812 LCAO eigensolver (4598.24475s) stopped
T02 >> 1463047090.02222610 Density (1067.50623s) started
T02 >> 1463047090.02224207 Pseudo density (881.14064s) started
T02 >> 1463047090.02427912 Calculate density matrix (803.84174s) started
T02 << 1463047104.04585290 Calculate density matrix (817.86331s) stopped
T02 >> 1463047104.04591894 Construct density (76.13891s) started
T02 << 1463047105.38232589 Construct density (77.47532s) stopped
T02 >> 1463047105.39635801 Symmetrize density (0.00499s) started
T02 << 1463047105.39643788 Symmetrize density (0.00507s) stopped
T02 << 1463047105.39826989 Pseudo density (896.51667s) stopped
T02 >> 1463047105.39833593 Atomic density matrices (163.66953s) started
T02 << 1463047108.27530193 Atomic density matrices (166.54650s) stopped
T02 >> 1463047108.27534103 Multipole moments (0.49544s) started
T02 << 1463047108.28561211 Multipole moments (0.50571s) stopped
T02 >> 1463047108.28563690 Normalize (0.38040s) started
T02 << 1463047108.29158211 Normalize (0.38634s) stopped
T02 >> 1463047108.29163098 Mix (21.81587s) started
T02 << 1463047108.66335011 Mix (22.18759s) stopped
T02 << 1463047108.66341090 Density (1086.14741s) stopped
T02 >> 1463047108.66343594 Hamiltonian (2583.31978s) started
T02 >> 1463047108.66345000 vbar (1.48052s) started
T02 << 1463047108.68032193 vbar (1.49739s) stopped
T02 >> 1463047108.68039799 XC 3D grid (1576.07230s) started
T02 >> 1463047109.19402409 van der Waals (1524.82541s) started
T02 >> 1463047109.30009294 semilocal (308.14859s) started
T02 << 1463047114.77092505 semilocal (313.61943s) stopped
T02 >> 1463047114.83779907 redistribute (153.82238s) started
T02 << 1463047115.73429990 redistribute (154.71888s) stopped
T02 >> 1463047115.73434305 libvdwxc nonlocal (1052.70455s) started
T02 << 1463047133.91348600 libvdwxc nonlocal (1070.88370s) stopped
T02 >> 1463047133.91355610 redistribute (154.71891s) started
T02 << 1463047135.82703304 redistribute (156.63239s) stopped
T02 << 1463047135.82824111 van der Waals (1551.45963s) stopped
T02 << 1463047136.25122094 XC 3D grid (1603.64313s) stopped
T02 >> 1463047136.25127792 Poisson (360.01145s) started
T02 << 1463047142.07039094 Poisson (365.83056s) stopped
T02 >> 1463047142.07049894 Hartree integrate/restrict (20.98472s) started
T02 << 1463047142.10608411 Hartree integrate/restrict (21.02030s) stopped
T02 >> 1463047142.10613489 Hartree integrate/restrict (21.02033s) started
T02 << 1463047142.43422794 Hartree integrate/restrict (21.34843s) stopped
T02 >> 1463047142.43430495 Atomic (319.84110s) started
T02 >> 1463047142.43673396 XC Correction (0.00198s) started
T02 << 1463047142.43675590 XC Correction (0.00200s) stopped
T02 << 1463047150.34615803 Atomic (327.75295s) stopped
T02 >> 1463047150.34624791 Communicate (304.91423s) started
T02 << 1463047154.31103611 Communicate (308.87902s) stopped
T02 << 1463047154.31106305 Hamiltonian (2628.96740s) stopped
T02 >> 1463047154.31108403 LCAO eigensolver (4598.24477s) started
T02 >> 1463047154.31109595 Potential matrix (99.29461s) started
T02 << 1463047155.75191498 Potential matrix (100.73543s) stopped
T02 >> 1463047155.75198507 DistributedAtomicCorrection (50.18566s) started
T02 << 1463047156.49209499 DistributedAtomicCorrection (50.92577s) stopped
T02 >> 1463047156.49214005 Distribute overlap matrix (457.58117s) started
T02 >> 1463047156.49217510 blocked summation (299.20512s) started
T02 << 1463047160.92614603 blocked summation (303.63909s) stopped
T02 >> 1463047160.93641090 Scalapack redistribute (157.70405s) started
T02 << 1463047163.23221302 Scalapack redistribute (159.99986s) stopped
T02 << 1463047163.23229504 Distribute overlap matrix (464.32133s) stopped
T02 >> 1463047163.23675609 Blacs Orbital Layouts (3799.46686s) started
T02 >> 1463047163.24444103 General diagonalize (3778.05962s) started
T02 << 1463047215.84405088 General diagonalize (3830.65923s) stopped
T02 >> 1463047215.84409499 Redistribute coefs (0.28288s) started
T02 << 1463047215.84812188 Redistribute coefs (0.28690s) stopped
T02 >> 1463047215.84816098 Send coefs to domains (20.52588s) started
T02 << 1463047216.22040796 Send coefs to domains (20.89812s) stopped
T02 << 1463047216.22064710 Blacs Orbital Layouts (3852.45075s) stopped
T02 >> 1463047216.22067809 Calculate projections (191.38059s) started
T02 << 1463047219.02004695 Calculate projections (194.17996s) stopped
T02 << 1463047219.02039003 LCAO eigensolver (4662.95407s) stopped
T02 >> 1463047220.41746497 Density (1086.14742s) started
T02 >> 1463047220.41747999 Pseudo density (896.51672s) started
T02 >> 1463047220.41977406 Calculate density matrix (817.86335s) started
T02 << 1463047234.38562202 Calculate density matrix (831.82920s) stopped
T02 >> 1463047234.38571501 Construct density (77.47538s) started
T02 << 1463047235.72673988 Construct density (78.81641s) stopped
T02 >> 1463047235.74436498 Symmetrize density (0.00508s) started
T02 << 1463047235.74442911 Symmetrize density (0.00515s) stopped
T02 << 1463047235.74669695 Pseudo density (911.84594s) stopped
T02 >> 1463047235.74675012 Atomic density matrices (166.54653s) started
T02 << 1463047238.65812707 Atomic density matrices (169.45790s) stopped
T02 >> 1463047238.65815997 Multipole moments (0.50572s) started
T02 << 1463047238.66795897 Multipole moments (0.51552s) stopped
T02 >> 1463047238.66798306 Normalize (0.38638s) started
T02 << 1463047238.67406988 Normalize (0.39247s) stopped
T02 >> 1463047238.67410803 Mix (22.18765s) started
T02 << 1463047239.07250404 Mix (22.58604s) stopped
T02 << 1463047239.07255912 Density (1104.80252s) stopped
T02 >> 1463047239.07258701 Hamiltonian (2628.96742s) started
T02 >> 1463047239.07260108 vbar (1.49744s) started
T02 << 1463047239.09336209 vbar (1.51820s) stopped
T02 >> 1463047239.09346390 XC 3D grid (1603.64317s) started
T02 >> 1463047239.54323697 van der Waals (1551.45967s) started
T02 >> 1463047239.65165091 semilocal (313.61950s) started
T02 << 1463047245.10224700 semilocal (319.07010s) stopped
T02 >> 1463047245.17248201 redistribute (156.63242s) started
T02 << 1463047246.11918902 redistribute (157.57913s) stopped
T02 >> 1463047246.11923289 libvdwxc nonlocal (1070.88375s) started
T02 << 1463047264.32429695 libvdwxc nonlocal (1089.08881s) stopped
T02 >> 1463047264.32436490 redistribute (157.57917s) started
T02 << 1463047266.36282897 redistribute (159.61763s) stopped
T02 << 1463047266.36402512 van der Waals (1578.28046s) stopped
T02 << 1463047266.78419209 XC 3D grid (1631.33390s) stopped
T02 >> 1463047266.78423405 Poisson (365.83065s) started
T02 << 1463047272.64430308 Poisson (371.69072s) stopped
T02 >> 1463047272.64440393 Hartree integrate/restrict (21.34846s) started
T02 << 1463047272.67951703 Hartree integrate/restrict (21.38357s) stopped
T02 >> 1463047272.67958093 Hartree integrate/restrict (21.38361s) started
T02 << 1463047273.02768803 Hartree integrate/restrict (21.73172s) stopped
T02 >> 1463047273.02778101 Atomic (327.75298s) started
T02 >> 1463047273.02995992 XC Correction (0.00201s) started
T02 << 1463047273.02997708 XC Correction (0.00203s) stopped
T02 << 1463047280.17409110 Atomic (334.89929s) stopped
T02 >> 1463047280.17416596 Communicate (308.87903s) started
T02 << 1463047284.60034800 Communicate (313.30521s) stopped
T02 << 1463047284.60038495 Hamiltonian (2674.49522s) stopped
T02 >> 1463047284.60040903 LCAO eigensolver (4662.95409s) started
T02 >> 1463047284.60042000 Potential matrix (100.73547s) started
T02 << 1463047286.03972101 Potential matrix (102.17477s) stopped
T02 >> 1463047286.03979397 DistributedAtomicCorrection (50.92581s) started
T02 << 1463047286.78219509 DistributedAtomicCorrection (51.66821s) stopped
T02 >> 1463047286.78224111 Distribute overlap matrix (464.32134s) started
T02 >> 1463047286.78227592 blocked summation (303.63912s) started
T02 << 1463047291.20267510 blocked summation (308.05952s) stopped
T02 >> 1463047291.21206403 Scalapack redistribute (159.99991s) started
T02 << 1463047293.47168994 Scalapack redistribute (162.25954s) stopped
T02 << 1463047293.47179008 Distribute overlap matrix (471.01089s) stopped
T02 >> 1463047293.47661090 Blacs Orbital Layouts (3852.45077s) started
T02 >> 1463047293.48482990 General diagonalize (3830.65926s) started
T02 << 1463047348.94541693 General diagonalize (3886.11985s) stopped
T02 >> 1463047348.94546008 Redistribute coefs (0.28693s) started
T02 << 1463047348.94916701 Redistribute coefs (0.29064s) stopped
T02 >> 1463047348.94920611 Send coefs to domains (20.89818s) started
T02 << 1463047349.21372104 Send coefs to domains (21.16269s) stopped
T02 << 1463047349.21409392 Blacs Orbital Layouts (3908.18826s) stopped
T02 >> 1463047349.21412110 Calculate projections (194.18001s) started
T02 << 1463047352.01382709 Calculate projections (196.97971s) stopped
T02 << 1463047352.01416707 LCAO eigensolver (4730.36785s) stopped
T02 >> 1463047353.38699698 Density (1104.80253s) started
T02 >> 1463047353.38701105 Pseudo density (911.84598s) started
T02 >> 1463047353.39032793 Calculate density matrix (831.82926s) started
T02 << 1463047367.51796103 Calculate density matrix (845.95690s) stopped
T02 >> 1463047367.51801395 Construct density (78.81646s) started
T02 << 1463047368.85820699 Construct density (80.15665s) stopped
T02 >> 1463047368.87602210 Symmetrize density (0.00517s) started
T02 << 1463047368.87608504 Symmetrize density (0.00523s) stopped
T02 << 1463047368.87835598 Pseudo density (927.33733s) stopped
T02 >> 1463047368.87841010 Atomic density matrices (169.45793s) started
T02 << 1463047371.70052195 Atomic density matrices (172.28004s) stopped
T02 >> 1463047371.70055509 Multipole moments (0.51554s) started
T02 << 1463047371.71023607 Multipole moments (0.52522s) stopped
T02 >> 1463047371.71025991 Normalize (0.39249s) started
T02 << 1463047371.71889091 Normalize (0.40113s) stopped
T02 >> 1463047371.71894908 Mix (22.58610s) started
T02 << 1463047372.16553402 Mix (23.03268s) stopped
T02 << 1463047372.16558599 Density (1123.58112s) stopped
T02 >> 1463047372.16561294 Hamiltonian (2674.49523s) started
T02 >> 1463047372.16563201 vbar (1.51825s) started
T02 << 1463047372.18375707 vbar (1.53637s) stopped
T02 >> 1463047372.18386197 XC 3D grid (1631.33393s) started
T02 >> 1463047372.82839990 van der Waals (1578.28052s) started
T02 >> 1463047372.92750597 semilocal (319.07018s) started
T02 << 1463047378.25567603 semilocal (324.39835s) stopped
T02 >> 1463047378.32655501 redistribute (159.61767s) started
T02 << 1463047379.32130003 redistribute (160.61241s) stopped
T02 >> 1463047379.32134104 libvdwxc nonlocal (1089.08886s) started
T02 << 1463047397.64219904 libvdwxc nonlocal (1107.40972s) stopped
T02 >> 1463047397.64226604 redistribute (160.61244s) started
T02 << 1463047399.57662010 redistribute (162.54680s) stopped
T02 << 1463047399.57784009 van der Waals (1605.02996s) stopped
T02 << 1463047400.01136589 XC 3D grid (1659.16144s) stopped
T02 >> 1463047400.01141191 Poisson (371.69080s) started
T02 << 1463047405.89418197 Poisson (377.57357s) stopped
T02 >> 1463047405.89428806 Hartree integrate/restrict (21.73177s) started
T02 << 1463047405.92923903 Hartree integrate/restrict (21.76672s) stopped
T02 >> 1463047405.92930794 Hartree integrate/restrict (21.76676s) started
T02 << 1463047406.26966906 Hartree integrate/restrict (22.10713s) stopped
T02 >> 1463047406.26974201 Atomic (334.89931s) started
T02 >> 1463047406.27186990 XC Correction (0.00204s) started
T02 << 1463047406.27188802 XC Correction (0.00206s) stopped
T02 << 1463047412.95013094 Atomic (341.57970s) stopped
T02 >> 1463047412.95020700 Communicate (313.30524s) started
T02 << 1463047417.71545291 Communicate (318.07049s) stopped
T02 << 1463047417.71548390 Hamiltonian (2720.04510s) stopped
T02 >> 1463047417.71553612 LCAO eigensolver (4730.36787s) started
T02 >> 1463047417.71554899 Potential matrix (102.17481s) started
T02 << 1463047419.15661907 Potential matrix (103.61588s) stopped
T02 >> 1463047419.15670609 DistributedAtomicCorrection (51.66825s) started
T02 << 1463047419.89471102 DistributedAtomicCorrection (52.40625s) stopped
T02 >> 1463047419.89475489 Distribute overlap matrix (471.01090s) started
T02 >> 1463047419.89478993 blocked summation (308.05955s) started
T02 << 1463047424.34153104 blocked summation (312.50629s) stopped
T02 >> 1463047424.35073709 Scalapack redistribute (162.25960s) started
T02 << 1463047426.58844590 Scalapack redistribute (164.49731s) stopped
T02 << 1463047426.58854699 Distribute overlap matrix (477.70469s) stopped
T02 >> 1463047426.59319592 Blacs Orbital Layouts (3908.18828s) started
T02 >> 1463047426.60175610 General diagonalize (3886.11989s) started
T02 << 1463047481.74285293 General diagonalize (3941.26098s) stopped
T02 >> 1463047481.74289608 Redistribute coefs (0.29067s) started
T02 << 1463047481.74692106 Redistribute coefs (0.29470s) stopped
T02 >> 1463047481.74695992 Send coefs to domains (21.16272s) started
T02 << 1463047481.88774991 Send coefs to domains (21.30351s) stopped
T02 << 1463047481.88818908 Blacs Orbital Layouts (3963.48327s) stopped
T02 >> 1463047481.88822103 Calculate projections (196.97976s) started
T02 << 1463047484.68719792 Calculate projections (199.77874s) stopped
T02 << 1463047484.68753695 LCAO eigensolver (4797.33987s) stopped
T02 >> 1463047486.09226704 Density (1123.58113s) started
T02 >> 1463047486.09228206 Pseudo density (927.33737s) started
T02 >> 1463047486.09463096 Calculate density matrix (845.95693s) started
T02 << 1463047500.41044903 Calculate density matrix (860.27275s) stopped
T02 >> 1463047500.41054106 Construct density (80.15671s) started
T02 << 1463047501.74309707 Construct density (81.48926s) stopped
T02 >> 1463047501.76058197 Symmetrize density (0.00525s) started
T02 << 1463047501.76064610 Symmetrize density (0.00531s) stopped
T02 << 1463047501.76290488 Pseudo density (943.00799s) stopped
T02 >> 1463047501.76295996 Atomic density matrices (172.28007s) started
T02 << 1463047504.58949494 Atomic density matrices (175.10660s) stopped
T02 >> 1463047504.58952689 Multipole moments (0.52524s) started
T02 << 1463047504.59907198 Multipole moments (0.53478s) stopped
T02 >> 1463047504.59909511 Normalize (0.40117s) started
T02 << 1463047504.60547590 Normalize (0.40755s) stopped
T02 >> 1463047504.60551405 Mix (23.03273s) started
T02 << 1463047505.02843499 Mix (23.45565s) stopped
T02 << 1463047505.02849507 Density (1142.51736s) stopped
T02 >> 1463047505.02852201 Hamiltonian (2720.04511s) started
T02 >> 1463047505.02853608 vbar (1.53643s) started
T02 << 1463047505.04572892 vbar (1.55362s) stopped
T02 >> 1463047505.04583097 XC 3D grid (1659.16147s) started
T02 >> 1463047505.59616709 van der Waals (1605.03001s) started
T02 >> 1463047505.70442700 semilocal (324.39841s) started
T02 << 1463047511.17145109 semilocal (329.86543s) stopped
T02 >> 1463047511.24048209 redistribute (162.54684s) started
T02 << 1463047512.14003801 redistribute (163.44639s) stopped
T02 >> 1463047512.14008093 libvdwxc nonlocal (1107.40977s) started
T02 << 1463047530.23633599 libvdwxc nonlocal (1125.50603s) stopped
T02 >> 1463047530.23639607 redistribute (163.44643s) started
T02 << 1463047532.15298891 redistribute (165.36302s) stopped
T02 << 1463047532.15423393 van der Waals (1631.58808s) stopped
T02 << 1463047532.57542491 XC 3D grid (1686.69107s) stopped
T02 >> 1463047532.57547808 Poisson (377.57365s) started
T02 << 1463047536.94527698 Poisson (381.94345s) stopped
T02 >> 1463047536.94534206 Hartree integrate/restrict (22.10716s) started
T02 << 1463047536.98160791 Hartree integrate/restrict (22.14342s) stopped
T02 >> 1463047536.98171806 Hartree integrate/restrict (22.14350s) started
T02 << 1463047537.30907297 Hartree integrate/restrict (22.47085s) stopped
T02 >> 1463047537.30916190 Atomic (341.57972s) started
T02 >> 1463047537.31131291 XC Correction (0.00207s) started
T02 << 1463047537.31132889 XC Correction (0.00209s) stopped
T02 << 1463047543.85107589 Atomic (348.12164s) stopped
T02 >> 1463047543.85116792 Communicate (318.07051s) started
T02 << 1463047548.63113689 Communicate (322.85048s) stopped
T02 << 1463047548.63117194 Hamiltonian (2763.64776s) stopped
T02 >> 1463047548.63119602 LCAO eigensolver (4797.33989s) started
T02 >> 1463047548.63120890 Potential matrix (103.61593s) started
T02 << 1463047550.07549500 Potential matrix (105.06022s) stopped
T02 >> 1463047550.07556391 DistributedAtomicCorrection (52.40629s) started
T02 << 1463047550.80566692 DistributedAtomicCorrection (53.13639s) stopped
T02 >> 1463047550.80571103 Distribute overlap matrix (477.70471s) started
T02 >> 1463047550.80574393 blocked summation (312.50632s) started
T02 << 1463047555.21450806 blocked summation (316.91509s) stopped
T02 >> 1463047555.22414398 Scalapack redistribute (164.49737s) started
T02 << 1463047557.52172089 Scalapack redistribute (166.79495s) stopped
T02 << 1463047557.52181196 Distribute overlap matrix (484.42081s) stopped
T02 >> 1463047557.52613592 Blacs Orbital Layouts (3963.48329s) started
T02 >> 1463047557.53438497 General diagonalize (3941.26102s) started
T02 << 1463047611.87948203 General diagonalize (3995.60612s) stopped
T02 >> 1463047611.87953496 Redistribute coefs (0.29473s) started
T02 << 1463047611.88450789 Redistribute coefs (0.29970s) stopped
T02 >> 1463047611.88456106 Send coefs to domains (21.30358s) started
T02 << 1463047611.99643803 Send coefs to domains (21.41546s) stopped
T02 << 1463047611.99700093 Blacs Orbital Layouts (4017.95415s) stopped
T02 >> 1463047611.99703193 Calculate projections (199.77879s) started
T02 << 1463047614.79426098 Calculate projections (202.57602s) stopped
T02 << 1463047614.79469204 LCAO eigensolver (4863.50338s) stopped
T02 << 1463047616.19291997 SCF-cycle (8871.63797s) stopped
T02 >> 1463047620.60276294 Force calculation (938.08391s) started
T02 >> 1463047620.60286307 LCAO forces (756.93766s) started
T02 >> 1463047620.60323501 Initial (0.00027s) started
T02 << 1463047620.60324693 Initial (0.00028s) stopped
T02 >> 1463047620.60961699 Get density matrix (405.66318s) started
T02 << 1463047630.74555111 Get density matrix (415.79912s) stopped
T02 >> 1463047630.74560595 Potential (107.06603s) started
T02 << 1463047640.43200207 Potential (116.75243s) stopped
T02 >> 1463047640.43206906 Get density matrix (415.79916s) started
T02 << 1463047668.45454097 Get density matrix (443.82163s) stopped
T02 >> 1463047668.45460796 Prepare TCI loop (25.24516s) started
T02 >> 1463047668.45517898 Get neighbors (23.54513s) started
T02 << 1463047670.76277304 Get neighbors (25.85273s) stopped
T02 >> 1463047670.76307201 broadcast dH (1.69040s) started
T02 << 1463047670.77432609 broadcast dH (1.70166s) stopped
T02 << 1463047670.77437210 Prepare TCI loop (27.56492s) stopped
T02 >> 1463047670.77439094 Not so complicated loop (69.87881s) started
T02 << 1463047677.39799595 Not so complicated loop (76.50241s) stopped
T02 >> 1463047677.54849601 Complicated loop (147.50355s) started
T02 << 1463047691.31487012 Complicated loop (161.26992s) stopped
T02 >> 1463047691.32437801 Wait for sum (0.00116s) started
T02 << 1463047691.32448101 Wait for sum (0.00126s) stopped
T02 << 1463047691.32449508 LCAO forces (827.65930s) stopped
T02 << 1463047706.96238708 Force calculation (1024.44354s) stopped
T02 >> 1463047706.97999191 Initialization (1353.56905s) started
T02 << 1463047706.98018003 Initialization (1353.56924s) stopped
T02 >> 1463047706.98043990 Initialization (1353.56926s) started
T02 << 1463047706.98058200 Initialization (1353.56940s) stopped
T02 >> 1463047706.98073196 Initialization (1353.56941s) started
T02 << 1463047706.98086905 Initialization (1353.56955s) stopped
T02 >> 1463047727.42707205 Initialization (1353.56957s) started
T02 >> 1463047727.42951393 Basic WFS set positions (1.08220s) started
T02 >> 1463047727.42953706 Redistribute (0.00644s) started
T02 << 1463047727.42967105 Redistribute (0.00657s) stopped
T02 << 1463047727.52993298 Basic WFS set positions (1.18262s) stopped
T02 >> 1463047727.52996492 Basis functions set positions (22.84952s) started
T02 << 1463047729.58109307 Basis functions set positions (24.90065s) stopped
T02 >> 1463047729.58205509 TCI: Calculate S, T, P (215.93597s) started
T02 << 1463047748.64558196 TCI: Calculate S, T, P (234.99950s) stopped
T02 >> 1463047748.64568305 blocked summation (242.40351s) started
T02 << 1463047773.95235205 blocked summation (267.71017s) stopped
T02 >> 1463047773.96194100 Scalapack redistribute (58.08651s) started
T02 << 1463047779.68503308 Scalapack redistribute (63.80960s) stopped
T02 >> 1463047779.68609810 blocked summation (267.71022s) started
T02 << 1463047780.63281703 blocked summation (268.65694s) stopped
T02 >> 1463047780.64235997 Scalapack redistribute (63.80966s) started
T02 << 1463047781.13245893 Scalapack redistribute (64.29976s) stopped
T02 >> 1463047781.13455510 Redistribute (0.01573s) started
T02 << 1463047781.13533211 Redistribute (0.01650s) stopped
T02 >> 1463047782.83752894 Redistribute (0.01652s) started
T02 << 1463047782.83818793 Redistribute (0.01718s) stopped
T02 >> 1463047782.85524392 LCAO WFS Initialize (785.51272s) started
T02 >> 1463047782.85532689 Density initialize from wavefunctions (161.00014s) started
T02 >> 1463047782.85960793 Calculate density matrix (111.62635s) started
T02 << 1463047792.72503304 Calculate density matrix (121.49178s) stopped
T02 >> 1463047792.72509909 Construct density (14.69279s) started
T02 << 1463047794.06562901 Construct density (16.03332s) stopped
T02 >> 1463047794.07924509 Symmetrize density (0.00093s) started
T02 << 1463047794.07931209 Symmetrize density (0.00100s) stopped
T02 << 1463047797.30673504 Density initialize from wavefunctions (175.45155s) stopped
T02 >> 1463047797.30706906 Hamiltonian (623.53324s) started
T02 >> 1463047797.30708790 vbar (0.30088s) started
T02 << 1463047797.33326006 vbar (0.32706s) stopped
T02 >> 1463047797.33341503 XC 3D grid (331.10995s) started
T02 >> 1463047797.76789403 van der Waals (320.48229s) started
T02 >> 1463047797.87143397 semilocal (65.50970s) started
T02 << 1463047803.31956697 semilocal (70.95783s) stopped
T02 >> 1463047803.38831401 redistribute (31.70250s) started
T02 << 1463047804.31763601 redistribute (32.63182s) stopped
T02 >> 1463047804.31770706 libvdwxc nonlocal (221.16671s) started
T02 << 1463047823.14283895 libvdwxc nonlocal (239.99184s) stopped
T02 >> 1463047823.14291000 redistribute (32.63186s) started
T02 << 1463047824.72293305 redistribute (34.21188s) stopped
T02 << 1463047824.72456908 van der Waals (347.43897s) stopped
T02 << 1463047825.13691592 XC 3D grid (358.91345s) stopped
T02 >> 1463047825.13698292 Poisson (147.70639s) started
T02 << 1463047835.85289097 Poisson (158.42230s) stopped
T02 >> 1463047835.85298800 Hartree integrate/restrict (4.47030s) started
T02 << 1463047835.89898801 Hartree integrate/restrict (4.51630s) stopped
T02 >> 1463047835.89904404 Hartree integrate/restrict (4.51634s) started
T02 << 1463047836.24787593 Hartree integrate/restrict (4.86517s) stopped
T02 >> 1463047836.24797606 Atomic (82.87493s) started
T02 >> 1463047836.25113201 XC Correction (0.00045s) started
T02 << 1463047836.25115609 XC Correction (0.00048s) stopped
T02 << 1463047844.49807596 Atomic (91.12503s) stopped
T02 >> 1463047844.49828196 Communicate (57.04463s) started
T02 << 1463047848.93350697 Communicate (61.47986s) stopped
T02 << 1463047848.93354106 Hamiltonian (675.15971s) stopped
T02 << 1463047848.93355489 LCAO WFS Initialize (851.59103s) stopped
T02 << 1463047848.94607997 Initialization (1475.08858s) stopped
T02 >> 1463047848.97410893 SCF-cycle (8871.63800s) started
T02 >> 1463047848.97415590 LCAO eigensolver (4863.50340s) started
T02 >> 1463047848.97416902 Potential matrix (105.06026s) started
T02 << 1463047850.41425610 Potential matrix (106.50034s) stopped
T02 >> 1463047850.41435695 DistributedAtomicCorrection (53.13643s) started
T02 << 1463047851.18269396 DistributedAtomicCorrection (53.90476s) stopped
T02 >> 1463047851.18274498 Distribute overlap matrix (484.42082s) started
T02 >> 1463047851.18278599 blocked summation (316.91512s) started
T02 << 1463047856.07798195 blocked summation (321.81031s) stopped
T02 >> 1463047856.08687496 Scalapack redistribute (166.79500s) started
T02 << 1463047858.27296090 Scalapack redistribute (168.98109s) stopped
T02 << 1463047858.27311707 Distribute overlap matrix (491.51119s) stopped
T02 >> 1463047858.27733111 Blacs Orbital Layouts (4017.95417s) started
T02 >> 1463047858.28596401 General diagonalize (3995.60616s) started
T02 << 1463047915.89395308 General diagonalize (4053.21415s) stopped
T02 >> 1463047915.89400506 Redistribute coefs (0.29974s) started
T02 << 1463047915.89817095 Redistribute coefs (0.30391s) stopped
T02 >> 1463047915.89822102 Send coefs to domains (21.41550s) started
T02 << 1463047916.24607801 Send coefs to domains (21.76336s) stopped
T02 << 1463047916.24651194 Blacs Orbital Layouts (4075.92335s) stopped
T02 >> 1463047916.24654508 Calculate projections (202.57608s) started
T02 << 1463047919.04381204 Calculate projections (205.37335s) stopped
T02 << 1463047919.04401398 LCAO eigensolver (4933.57326s) stopped
T02 >> 1463047920.46183300 Density (1142.51738s) started
T02 >> 1463047920.46184897 Pseudo density (943.00804s) started
T02 >> 1463047920.46388602 Calculate density matrix (860.27282s) started
T02 << 1463047934.46820307 Calculate density matrix (874.27714s) stopped
T02 >> 1463047934.46827197 Construct density (81.48931s) started
T02 << 1463047935.80664110 Construct density (82.82768s) stopped
T02 >> 1463047935.82038212 Symmetrize density (0.00533s) started
T02 << 1463047935.82045388 Symmetrize density (0.00540s) stopped
T02 << 1463047935.82231307 Pseudo density (958.36850s) stopped
T02 >> 1463047935.82237911 Atomic density matrices (175.10663s) started
T02 << 1463047938.71582103 Atomic density matrices (178.00007s) stopped
T02 >> 1463047938.71585798 Multipole moments (0.53480s) started
T02 << 1463047938.72500896 Multipole moments (0.54395s) stopped
T02 >> 1463047938.72503304 Normalize (0.40758s) started
T02 << 1463047938.73066306 Normalize (0.41321s) stopped
T02 >> 1463047938.73073792 Mix (23.45571s) started
T02 << 1463047939.04338288 Mix (23.76836s) stopped
T02 << 1463047939.04344606 Density (1161.09899s) stopped
T02 >> 1463047939.04348612 Hamiltonian (2763.64777s) started
T02 >> 1463047939.04350209 vbar (1.55368s) started
T02 << 1463047939.07180095 vbar (1.58198s) stopped
T02 >> 1463047939.07190990 XC 3D grid (1686.69111s) started
T02 >> 1463047939.57955790 van der Waals (1631.58812s) started
T02 >> 1463047939.68269706 semilocal (329.86553s) started
T02 << 1463047945.14653206 semilocal (335.32936s) stopped
T02 >> 1463047945.21464205 redistribute (165.36306s) started
T02 << 1463047946.11267209 redistribute (166.26109s) stopped
T02 >> 1463047946.11273503 libvdwxc nonlocal (1125.50607s) started
T02 << 1463047964.77747703 libvdwxc nonlocal (1144.17082s) stopped
T02 >> 1463047964.77752709 redistribute (166.26114s) started
T02 << 1463047966.33874297 redistribute (167.82236s) stopped
T02 << 1463047966.34011102 van der Waals (1658.34867s) stopped
T02 << 1463047966.75638199 XC 3D grid (1714.37558s) stopped
T02 >> 1463047966.75643206 Poisson (381.94350s) started
T02 << 1463047972.60460401 Poisson (387.79167s) stopped
T02 >> 1463047972.60471797 Hartree integrate/restrict (22.47090s) started
T02 << 1463047972.64599895 Hartree integrate/restrict (22.51218s) stopped
T02 >> 1463047972.64606690 Hartree integrate/restrict (22.51222s) started
T02 << 1463047972.96929002 Hartree integrate/restrict (22.83545s) stopped
T02 >> 1463047972.96937394 Atomic (348.12166s) started
T02 >> 1463047972.97219610 XC Correction (0.00210s) started
T02 << 1463047972.97222590 XC Correction (0.00213s) stopped
T02 << 1463047981.10173988 Atomic (356.25403s) stopped
T02 >> 1463047981.10185289 Communicate (322.85050s) started
T02 << 1463047985.02674294 Communicate (326.77539s) stopped
T02 << 1463047985.02677798 Hamiltonian (2809.63107s) stopped
T02 >> 1463047985.02680302 LCAO eigensolver (4933.57328s) started
T02 >> 1463047985.02681589 Potential matrix (106.50040s) started
T02 << 1463047986.47387791 Potential matrix (107.94746s) stopped
T02 >> 1463047986.47396493 DistributedAtomicCorrection (53.90480s) started
T02 << 1463047987.23196793 DistributedAtomicCorrection (54.66281s) stopped
T02 >> 1463047987.23202109 Distribute overlap matrix (491.51121s) started
T02 >> 1463047987.23206091 blocked summation (321.81035s) started
T02 << 1463047991.88021493 blocked summation (326.45851s) stopped
T02 >> 1463047991.88980007 Scalapack redistribute (168.98118s) started
T02 << 1463047994.01780796 Scalapack redistribute (171.10918s) stopped
T02 << 1463047994.01792192 Distribute overlap matrix (498.29711s) stopped
T02 >> 1463047994.02186203 Blacs Orbital Layouts (4075.92338s) started
T02 >> 1463047994.03006911 General diagonalize (4053.21419s) started
T02 << 1463048047.56566811 General diagonalize (4106.74979s) stopped
T02 >> 1463048047.56571889 Redistribute coefs (0.30394s) started
T02 << 1463048047.56996107 Redistribute coefs (0.30819s) stopped
T02 >> 1463048047.57000899 Send coefs to domains (21.76341s) started
T02 << 1463048048.22472811 Send coefs to domains (22.41813s) stopped
T02 << 1463048048.22523808 Blacs Orbital Layouts (4130.12675s) stopped
T02 >> 1463048048.22526789 Calculate projections (205.37340s) started
T02 << 1463048051.02422810 Calculate projections (208.17236s) stopped
T02 << 1463048051.02444291 LCAO eigensolver (4999.57092s) stopped
T02 >> 1463048052.43752193 Density (1161.09900s) started
T02 >> 1463048052.43753695 Pseudo density (958.36856s) started
T02 >> 1463048052.44027996 Calculate density matrix (874.27718s) started
T02 << 1463048066.39296389 Calculate density matrix (888.22987s) stopped
T02 >> 1463048066.39301491 Construct density (82.82774s) started
T02 << 1463048067.73194695 Construct density (84.16667s) stopped
T02 >> 1463048067.74804401 Symmetrize density (0.00542s) started
T02 << 1463048067.74810195 Symmetrize density (0.00548s) stopped
T02 << 1463048067.75039506 Pseudo density (973.68141s) stopped
T02 >> 1463048067.75044990 Atomic density matrices (178.00010s) started
T02 << 1463048070.70020509 Atomic density matrices (180.94985s) stopped
T02 >> 1463048070.70023799 Multipole moments (0.54396s) started
T02 << 1463048070.70962405 Multipole moments (0.55335s) stopped
T02 >> 1463048070.70964789 Normalize (0.41326s) started
T02 << 1463048070.71591306 Normalize (0.41952s) stopped
T02 >> 1463048070.71596098 Mix (23.76842s) started
T02 << 1463048071.05052090 Mix (24.10298s) stopped
T02 << 1463048071.05056691 Density (1179.71205s) stopped
T02 >> 1463048071.05059099 Hamiltonian (2809.63108s) started
T02 >> 1463048071.05060410 vbar (1.58204s) started
T02 << 1463048071.07059312 vbar (1.60203s) stopped
T02 >> 1463048071.07069206 XC 3D grid (1714.37562s) started
T02 >> 1463048071.81812906 van der Waals (1658.34872s) started
T02 >> 1463048071.89247203 semilocal (335.32941s) started
T02 << 1463048077.10676599 semilocal (340.54371s) stopped
T02 >> 1463048077.17454505 redistribute (167.82243s) started
T02 << 1463048078.25656104 redistribute (168.90445s) stopped
T02 >> 1463048078.25660396 libvdwxc nonlocal (1144.17085s) started
T02 << 1463048096.42228603 libvdwxc nonlocal (1162.33653s) stopped
T02 >> 1463048096.42234802 redistribute (168.90448s) started
T02 << 1463048098.21548200 redistribute (170.69762s) stopped
T02 << 1463048098.21696806 van der Waals (1684.74756s) stopped
T02 << 1463048098.63455892 XC 3D grid (1741.93949s) stopped
T02 >> 1463048098.63459897 Poisson (387.79176s) started
T02 << 1463048104.55522799 Poisson (393.71239s) stopped
T02 >> 1463048104.55533099 Hartree integrate/restrict (22.83549s) started
T02 << 1463048104.58975601 Hartree integrate/restrict (22.86991s) stopped
T02 >> 1463048104.58989811 Hartree integrate/restrict (22.87001s) started
T02 << 1463048104.92459607 Hartree integrate/restrict (23.20471s) stopped
T02 >> 1463048104.92468596 Atomic (356.25405s) started
T02 >> 1463048104.92712498 XC Correction (0.00215s) started
T02 << 1463048104.92714810 XC Correction (0.00217s) stopped
T02 << 1463048112.16544199 Atomic (363.49481s) stopped
T02 >> 1463048112.16553712 Communicate (326.77541s) started
T02 << 1463048116.70594311 Communicate (331.31582s) stopped
T02 << 1463048116.70597100 Hamiltonian (2855.28646s) stopped
T02 >> 1463048116.70599294 LCAO eigensolver (4999.57094s) started
T02 >> 1463048116.70600605 Potential matrix (107.94751s) started
T02 << 1463048118.14909697 Potential matrix (109.39060s) stopped
T02 >> 1463048118.14918399 DistributedAtomicCorrection (54.66285s) started
T02 << 1463048118.88466907 DistributedAtomicCorrection (55.39834s) stopped
T02 >> 1463048118.88472199 Distribute overlap matrix (498.29712s) started
T02 >> 1463048118.88475990 blocked summation (326.45855s) started
T02 << 1463048123.37944889 blocked summation (330.95323s) stopped
T02 >> 1463048123.38925600 Scalapack redistribute (171.10925s) started
T02 << 1463048125.61739612 Scalapack redistribute (173.33739s) stopped
T02 << 1463048125.61745501 Distribute overlap matrix (505.02985s) stopped
T02 >> 1463048125.62198496 Blacs Orbital Layouts (4130.12677s) started
T02 >> 1463048125.63019991 General diagonalize (4106.74983s) started
T02 << 1463048177.90745711 General diagonalize (4159.02709s) stopped
T02 >> 1463048177.90750098 Redistribute coefs (0.30822s) started
T02 << 1463048177.91140890 Redistribute coefs (0.31213s) stopped
T02 >> 1463048177.91144800 Send coefs to domains (22.41817s) started
T02 << 1463048178.11185098 Send coefs to domains (22.61857s) stopped
T02 << 1463048178.11234498 Blacs Orbital Layouts (4182.61713s) stopped
T02 >> 1463048178.11237192 Calculate projections (208.17242s) started
T02 << 1463048180.91079998 Calculate projections (210.97084s) stopped
T02 << 1463048180.91119790 LCAO eigensolver (5063.77614s) stopped
T02 >> 1463048182.32084799 Density (1179.71206s) started
T02 >> 1463048182.32086205 Pseudo density (973.68146s) started
T02 >> 1463048182.32435489 Calculate density matrix (888.22990s) started
T02 << 1463048196.33835196 Calculate density matrix (902.24390s) stopped
T02 >> 1463048196.33840704 Construct density (84.16673s) started
T02 << 1463048197.67622399 Construct density (85.50454s) stopped
T02 >> 1463048197.69214511 Symmetrize density (0.00550s) started
T02 << 1463048197.69220304 Symmetrize density (0.00556s) stopped
T02 << 1463048197.69444609 Pseudo density (989.05504s) stopped
T02 >> 1463048197.69449902 Atomic density matrices (180.94988s) started
T02 << 1463048200.55345607 Atomic density matrices (183.80884s) stopped
T02 >> 1463048200.55348897 Multipole moments (0.55337s) started
T02 << 1463048200.56375003 Multipole moments (0.56363s) stopped
T02 >> 1463048200.56377411 Normalize (0.41956s) started
T02 << 1463048200.57017112 Normalize (0.42595s) stopped
T02 >> 1463048200.57020998 Mix (24.10302s) started
T02 << 1463048200.94291711 Mix (24.47573s) stopped
T02 << 1463048200.94298911 Density (1198.33420s) stopped
T02 >> 1463048200.94305992 Hamiltonian (2855.28647s) started
T02 >> 1463048200.94307804 vbar (1.60209s) started
T02 << 1463048200.97160196 vbar (1.63061s) stopped
T02 >> 1463048200.97173309 XC 3D grid (1741.93952s) started
T02 >> 1463048201.42552209 van der Waals (1684.74762s) started
T02 >> 1463048201.53372192 semilocal (340.54378s) started
T02 << 1463048206.85403609 semilocal (345.86409s) stopped
T02 >> 1463048206.92384100 redistribute (170.69770s) started
T02 << 1463048207.97205210 redistribute (171.74591s) stopped
T02 >> 1463048207.97209501 libvdwxc nonlocal (1162.33658s) started
T02 << 1463048226.10650802 libvdwxc nonlocal (1180.47099s) stopped
T02 >> 1463048226.10657597 redistribute (171.74594s) started
T02 << 1463048228.00515604 redistribute (173.64452s) stopped
T02 << 1463048228.00764298 van der Waals (1711.32974s) stopped
T02 << 1463048228.41183209 XC 3D grid (1769.37962s) stopped
T02 >> 1463048228.41187310 Poisson (393.71247s) started
T02 << 1463048234.19197392 Poisson (399.49257s) stopped
T02 >> 1463048234.19202805 Hartree integrate/restrict (23.20475s) started
T02 << 1463048234.22804189 Hartree integrate/restrict (23.24076s) stopped
T02 >> 1463048234.22809792 Hartree integrate/restrict (23.24080s) started
T02 << 1463048234.55621290 Hartree integrate/restrict (23.56892s) stopped
T02 >> 1463048234.55630708 Atomic (363.49483s) started
T02 >> 1463048234.55853391 XC Correction (0.00218s) started
T02 << 1463048234.55855107 XC Correction (0.00220s) stopped
T02 << 1463048241.45306897 Atomic (370.39160s) stopped
T02 >> 1463048241.45314598 Communicate (331.31584s) started
T02 << 1463048245.99379206 Communicate (335.85648s) stopped
T02 << 1463048245.99381709 Hamiltonian (2900.33723s) stopped
T02 >> 1463048245.99383712 LCAO eigensolver (5063.77616s) started
T02 >> 1463048245.99384809 Potential matrix (109.39065s) started
T02 << 1463048247.43308210 Potential matrix (110.82989s) stopped
T02 >> 1463048247.43315196 DistributedAtomicCorrection (55.39838s) started
T02 << 1463048248.17201591 DistributedAtomicCorrection (56.13724s) stopped
T02 >> 1463048248.17205906 Distribute overlap matrix (505.02987s) started
T02 >> 1463048248.17209506 blocked summation (330.95327s) started
T02 << 1463048252.63548207 blocked summation (335.41666s) stopped
T02 >> 1463048252.64522505 Scalapack redistribute (173.33743s) started
T02 << 1463048254.85689497 Scalapack redistribute (175.54910s) stopped
T02 << 1463048254.85697889 Distribute overlap matrix (511.71479s) stopped
T02 >> 1463048254.86137509 Blacs Orbital Layouts (4182.61715s) started
T02 >> 1463048254.86982608 General diagonalize (4159.02712s) started
T02 << 1463048310.22933602 General diagonalize (4214.38663s) stopped
T02 >> 1463048310.22938704 Redistribute coefs (0.31216s) started
T02 << 1463048310.23383188 Redistribute coefs (0.31661s) stopped
T02 >> 1463048310.23387909 Send coefs to domains (22.61861s) started
T02 << 1463048310.36461806 Send coefs to domains (22.74935s) stopped
T02 << 1463048310.36520290 Blacs Orbital Layouts (4238.12098s) stopped
T02 >> 1463048310.36523390 Calculate projections (210.97089s) started
T02 << 1463048313.16363907 Calculate projections (213.76930s) stopped
T02 << 1463048313.16407394 LCAO eigensolver (5130.94640s) stopped
T02 >> 1463048314.57639194 Density (1198.33426s) started
T02 >> 1463048314.57640910 Pseudo density (989.05508s) started
T02 >> 1463048314.57813311 Calculate density matrix (902.24394s) started
T02 << 1463048329.47824311 Calculate density matrix (917.14405s) stopped
T02 >> 1463048329.47834301 Construct density (85.50460s) started
T02 << 1463048330.81899405 Construct density (86.84525s) stopped
T02 >> 1463048330.83330011 Symmetrize density (0.00557s) started
T02 << 1463048330.83337593 Symmetrize density (0.00565s) stopped
T02 << 1463048330.83534288 Pseudo density (1005.31402s) stopped
T02 >> 1463048330.83541012 Atomic density matrices (183.80886s) started
T02 << 1463048333.79875112 Atomic density matrices (186.77220s) stopped
T02 >> 1463048333.79878902 Multipole moments (0.56365s) started
T02 << 1463048333.80881190 Multipole moments (0.57367s) stopped
T02 >> 1463048333.80883598 Normalize (0.42598s) started
T02 << 1463048333.81451201 Normalize (0.43166s) stopped
T02 >> 1463048333.81461906 Mix (24.47580s) started
T02 << 1463048334.22583508 Mix (24.88702s) stopped
T02 << 1463048334.22590804 Density (1217.98377s) stopped
T02 >> 1463048334.22593904 Hamiltonian (2900.33724s) started
T02 >> 1463048334.22595501 vbar (1.63068s) started
T02 << 1463048334.24620509 vbar (1.65093s) stopped
T02 >> 1463048334.24629307 XC 3D grid (1769.37965s) started
T02 >> 1463048334.70254898 van der Waals (1711.32984s) started
T02 >> 1463048334.80689907 semilocal (345.86420s) started
T02 << 1463048340.26042604 semilocal (351.31773s) stopped
T02 >> 1463048340.33695889 redistribute (173.64464s) started
T02 << 1463048341.27492595 redistribute (174.58261s) stopped
T02 >> 1463048341.27497792 libvdwxc nonlocal (1180.47105s) started
T02 << 1463048360.30326509 libvdwxc nonlocal (1199.49933s) stopped
T02 >> 1463048360.30331802 redistribute (174.58265s) started
T02 << 1463048361.93935990 redistribute (176.21869s) stopped
T02 << 1463048361.94075799 van der Waals (1738.56805s) stopped
T02 << 1463048362.34713793 XC 3D grid (1797.48050s) stopped
T02 >> 1463048362.34718800 Poisson (399.49261s) started
T02 << 1463048366.75426006 Poisson (403.89968s) stopped
T02 >> 1463048366.75435591 Hartree integrate/restrict (23.56896s) started
T02 << 1463048366.79438496 Hartree integrate/restrict (23.60899s) stopped
T02 >> 1463048366.79445100 Hartree integrate/restrict (23.60904s) started
T02 << 1463048367.12783194 Hartree integrate/restrict (23.94242s) stopped
T02 >> 1463048367.12791705 Atomic (370.39162s) started
T02 >> 1463048367.13065410 XC Correction (0.00221s) started
T02 << 1463048367.13068604 XC Correction (0.00225s) stopped
T02 << 1463048374.01584411 Atomic (377.27954s) stopped
T02 >> 1463048374.01596308 Communicate (335.85650s) started
T02 << 1463048378.38384104 Communicate (340.22438s) stopped
T02 << 1463048378.38387799 Hamiltonian (2944.49518s) stopped
T02 >> 1463048378.38390398 LCAO eigensolver (5130.94642s) started
T02 >> 1463048378.38391805 Potential matrix (110.82993s) started
T02 << 1463048379.82631612 Potential matrix (112.27232s) stopped
T02 >> 1463048379.82641697 DistributedAtomicCorrection (56.13728s) started
T02 << 1463048380.58274007 DistributedAtomicCorrection (56.89360s) stopped
T02 >> 1463048380.58279395 Distribute overlap matrix (511.71480s) started
T02 >> 1463048380.58283496 blocked summation (335.41669s) started
T02 << 1463048385.02362204 blocked summation (339.85748s) stopped
T02 >> 1463048385.03299999 Scalapack redistribute (175.54915s) started
T02 << 1463048387.26744509 Scalapack redistribute (177.78359s) stopped
T02 << 1463048387.26757002 Distribute overlap matrix (518.39957s) stopped
T02 >> 1463048387.27174497 Blacs Orbital Layouts (4238.12100s) started
T02 >> 1463048387.27992201 General diagonalize (4214.38667s) started
T02 << 1463048439.12271500 General diagonalize (4266.22946s) stopped
T02 >> 1463048439.12276697 Redistribute coefs (0.31665s) started
T02 << 1463048439.12704706 Redistribute coefs (0.32093s) stopped
T02 >> 1463048439.12709498 Send coefs to domains (22.74942s) started
T02 << 1463048439.44134092 Send coefs to domains (23.06367s) stopped
T02 << 1463048439.44176412 Blacs Orbital Layouts (4290.29102s) stopped
T02 >> 1463048439.44180202 Calculate projections (213.76938s) started
T02 << 1463048442.24047804 Calculate projections (216.56805s) stopped
T02 << 1463048442.24080706 LCAO eigensolver (5194.80332s) stopped
T02 >> 1463048443.65704203 Density (1217.98379s) started
T02 >> 1463048443.65705800 Pseudo density (1005.31407s) started
T02 >> 1463048443.65883589 Calculate density matrix (917.14413s) started
T02 << 1463048457.60562301 Calculate density matrix (931.09092s) stopped
T02 >> 1463048457.60571194 Construct density (86.84531s) started
T02 << 1463048458.94196510 Construct density (88.18156s) stopped
T02 >> 1463048458.95612407 Symmetrize density (0.00567s) started
T02 << 1463048458.95619607 Symmetrize density (0.00574s) stopped
T02 << 1463048458.95815802 Pseudo density (1020.61517s) stopped
T02 >> 1463048458.95826101 Atomic density matrices (186.77223s) started
T02 << 1463048461.93339610 Atomic density matrices (189.74737s) stopped
T02 >> 1463048461.93343806 Multipole moments (0.57368s) started
T02 << 1463048461.94237804 Multipole moments (0.58262s) stopped
T02 >> 1463048461.94240308 Normalize (0.43175s) started
T02 << 1463048461.94807410 Normalize (0.43742s) stopped
T02 >> 1463048461.94818091 Mix (24.88709s) started
T02 << 1463048462.32344103 Mix (25.26235s) stopped
T02 << 1463048462.32350302 Density (1236.65025s) stopped
T02 >> 1463048462.32353401 Hamiltonian (2944.49519s) started
T02 >> 1463048462.32355094 vbar (1.65098s) started
T02 << 1463048462.35460591 vbar (1.68204s) stopped
T02 >> 1463048462.35470891 XC 3D grid (1797.48054s) started
T02 >> 1463048462.84222198 van der Waals (1738.56813s) started
T02 >> 1463048462.94619298 semilocal (351.31778s) started
T02 << 1463048468.41295600 semilocal (356.78455s) stopped
T02 >> 1463048468.48513198 redistribute (176.21877s) started
T02 << 1463048469.40638304 redistribute (177.14002s) stopped
T02 >> 1463048469.40645599 libvdwxc nonlocal (1199.49937s) started
T02 << 1463048488.17380500 libvdwxc nonlocal (1218.26672s) stopped
T02 >> 1463048488.17386889 redistribute (177.14006s) started
T02 << 1463048489.73917794 redistribute (178.70537s) stopped
T02 << 1463048489.74049306 van der Waals (1765.46640s) stopped
T02 << 1463048490.14440989 XC 3D grid (1825.27024s) stopped
T02 >> 1463048490.14445996 Poisson (403.89975s) started
T02 << 1463048494.51935911 Poisson (408.27465s) stopped
T02 >> 1463048494.51946092 Hartree integrate/restrict (23.94245s) started
T02 << 1463048494.56103301 Hartree integrate/restrict (23.98403s) stopped
T02 >> 1463048494.56108189 Hartree integrate/restrict (23.98406s) started
T02 << 1463048494.88598108 Hartree integrate/restrict (24.30895s) stopped
T02 >> 1463048494.88606501 Atomic (377.27957s) started
T02 >> 1463048494.88868999 XC Correction (0.00226s) started
T02 << 1463048494.88871694 XC Correction (0.00229s) stopped
T02 << 1463048501.76893902 Atomic (384.16245s) stopped
T02 >> 1463048501.76905799 Communicate (340.22440s) started
T02 << 1463048506.10578203 Communicate (344.56113s) stopped
T02 << 1463048506.10580897 Hamiltonian (2988.27747s) stopped
T02 >> 1463048506.10583091 LCAO eigensolver (5194.80334s) started
T02 >> 1463048506.10584402 Potential matrix (112.27238s) started
T02 << 1463048507.54955912 Potential matrix (113.71610s) stopped
T02 >> 1463048507.54964995 DistributedAtomicCorrection (56.89365s) started
T02 << 1463048508.29770398 DistributedAtomicCorrection (57.64170s) stopped
T02 >> 1463048508.29778790 Distribute overlap matrix (518.39959s) started
T02 >> 1463048508.29781199 blocked summation (339.85752s) started
T02 << 1463048512.74186301 blocked summation (344.30157s) stopped
T02 >> 1463048512.75109100 Scalapack redistribute (177.78367s) started
T02 << 1463048515.10507607 Scalapack redistribute (180.13766s) stopped
T02 << 1463048515.10517502 Distribute overlap matrix (525.20698s) stopped
T02 >> 1463048515.10921597 Blacs Orbital Layouts (4290.29104s) started
T02 >> 1463048515.11754107 General diagonalize (4266.22951s) started
T02 << 1463048570.62968802 General diagonalize (4321.74165s) stopped
T02 >> 1463048570.62973809 Redistribute coefs (0.32096s) started
T02 << 1463048570.63412809 Redistribute coefs (0.32535s) stopped
T02 >> 1463048570.63418007 Send coefs to domains (23.06374s) started
T02 << 1463048570.79692507 Send coefs to domains (23.22649s) stopped
T02 << 1463048570.79732490 Blacs Orbital Layouts (4345.97915s) stopped
T02 >> 1463048570.79737401 Calculate projections (216.56811s) started
T02 << 1463048573.59616303 Calculate projections (219.36690s) stopped
T02 << 1463048573.59649611 LCAO eigensolver (5262.29400s) stopped
T02 << 1463048575.03537297 SCF-cycle (9597.69926s) stopped
T02 >> 1463048579.66891193 Force calculation (1024.44356s) started
T02 >> 1463048579.66900897 LCAO forces (827.65931s) started
T02 >> 1463048579.66937089 Initial (0.00029s) started
T02 << 1463048579.66938210 Initial (0.00030s) stopped
T02 >> 1463048579.67565703 Get density matrix (443.82167s) started
T02 << 1463048588.82741809 Get density matrix (452.97343s) stopped
T02 >> 1463048588.82747507 Potential (116.75248s) started
T02 << 1463048598.56505609 Potential (126.49006s) stopped
T02 >> 1463048598.56512189 Get density matrix (452.97348s) started
T02 << 1463048626.26094508 Get density matrix (480.66930s) stopped
T02 >> 1463048626.26102209 Prepare TCI loop (27.56493s) started
T02 >> 1463048626.26159191 Get neighbors (25.85281s) started
T02 << 1463048628.57572293 Get neighbors (28.16694s) stopped
T02 >> 1463048628.57598591 broadcast dH (1.70168s) started
T02 << 1463048628.58731198 broadcast dH (1.71301s) stopped
T02 << 1463048628.58735800 Prepare TCI loop (29.89127s) stopped
T02 >> 1463048628.58737612 Not so complicated loop (76.50245s) started
T02 << 1463048635.21427488 Not so complicated loop (83.12935s) stopped
T02 >> 1463048635.36658311 Complicated loop (161.26997s) started
T02 << 1463048649.24564099 Complicated loop (175.14903s) stopped
T02 >> 1463048649.25759506 Wait for sum (0.00128s) started
T02 << 1463048649.25770092 Wait for sum (0.00138s) stopped
T02 << 1463048649.25771594 LCAO forces (897.24801s) stopped
T02 << 1463048665.95011711 Force calculation (1110.72477s) stopped
T02 >> 1463048665.96792889 Initialization (1475.08859s) started
T02 << 1463048665.96812701 Initialization (1475.08879s) stopped
T02 >> 1463048665.96844196 Initialization (1475.08881s) started
T02 << 1463048665.96857810 Initialization (1475.08894s) stopped
T02 >> 1463048665.96871996 Initialization (1475.08896s) started
T02 << 1463048665.96885300 Initialization (1475.08909s) stopped
T02 >> 1463048686.33459902 Initialization (1475.08911s) started
T02 >> 1463048686.41237211 Basic WFS set positions (1.18265s) started
T02 >> 1463048686.41239810 Redistribute (0.00659s) started
T02 << 1463048686.41252899 Redistribute (0.00672s) stopped
T02 << 1463048686.51460505 Basic WFS set positions (1.28488s) stopped
T02 >> 1463048686.51463008 Basis functions set positions (24.90068s) started
T02 << 1463048688.55838990 Basis functions set positions (26.94444s) stopped
T02 >> 1463048688.55914903 TCI: Calculate S, T, P (234.99953s) started
T02 << 1463048707.62604594 TCI: Calculate S, T, P (254.06643s) stopped
T02 >> 1463048707.62614393 blocked summation (268.65697s) started
T02 << 1463048734.41316795 blocked summation (295.44400s) stopped
T02 >> 1463048734.42289996 Scalapack redistribute (64.29980s) started
T02 << 1463048738.84575605 Scalapack redistribute (68.72266s) stopped
T02 >> 1463048738.84676909 blocked summation (295.44404s) started
T02 << 1463048739.86764312 blocked summation (296.46491s) stopped
T02 >> 1463048739.87700009 Scalapack redistribute (68.72272s) started
T02 << 1463048740.16109490 Scalapack redistribute (69.00682s) stopped
T02 >> 1463048740.16345000 Redistribute (0.01720s) started
T02 << 1463048740.16422701 Redistribute (0.01797s) stopped
T02 >> 1463048741.91498804 Redistribute (0.01799s) started
T02 << 1463048741.91562891 Redistribute (0.01863s) stopped
T02 >> 1463048741.92984509 LCAO WFS Initialize (851.59104s) started
T02 >> 1463048741.92987990 Density initialize from wavefunctions (175.45162s) started
T02 >> 1463048741.93346310 Calculate density matrix (121.49182s) started
T02 << 1463048752.99714899 Calculate density matrix (132.55551s) stopped
T02 >> 1463048752.99721909 Construct density (16.03339s) started
T02 << 1463048754.33474588 Construct density (17.37091s) stopped
T02 >> 1463048754.34851408 Symmetrize density (0.00102s) started
T02 << 1463048754.34858108 Symmetrize density (0.00108s) stopped
T02 << 1463048757.47786188 Density initialize from wavefunctions (190.99960s) stopped
T02 >> 1463048757.47808504 Hamiltonian (675.15972s) started
T02 >> 1463048757.47810102 vbar (0.32714s) started
T02 << 1463048757.49345994 vbar (0.34250s) stopped
T02 >> 1463048757.49353409 XC 3D grid (358.91351s) started
T02 >> 1463048757.97946501 van der Waals (347.43903s) started
T02 >> 1463048758.08449602 semilocal (70.95793s) started
T02 << 1463048763.56148791 semilocal (76.43492s) stopped
T02 >> 1463048763.63041592 redistribute (34.21196s) started
T02 << 1463048764.52148795 redistribute (35.10304s) stopped
T02 >> 1463048764.52154803 libvdwxc nonlocal (239.99190s) started
T02 << 1463048782.78009200 libvdwxc nonlocal (258.25044s) stopped
T02 >> 1463048782.78015709 redistribute (35.10307s) started
T02 << 1463048784.56324697 redistribute (36.88616s) stopped
T02 << 1463048784.56433797 van der Waals (374.02390s) stopped
T02 << 1463048784.98785400 XC 3D grid (386.40783s) stopped
T02 >> 1463048784.98789406 Poisson (158.42237s) started
T02 << 1463048795.62724590 Poisson (169.06173s) stopped
T02 >> 1463048795.62732601 Hartree integrate/restrict (4.86521s) started
T02 << 1463048795.66275692 Hartree integrate/restrict (4.90064s) stopped
T02 >> 1463048795.66281199 Hartree integrate/restrict (4.90068s) started
T02 << 1463048796.00284910 Hartree integrate/restrict (5.24071s) stopped
T02 >> 1463048796.00292706 Atomic (91.12506s) started
T02 >> 1463048796.00577807 XC Correction (0.00049s) started
T02 << 1463048796.00580192 XC Correction (0.00052s) stopped
T02 << 1463048804.24694300 Atomic (99.36907s) stopped
T02 >> 1463048804.24708390 Communicate (61.47988s) started
T02 << 1463048808.61122203 Communicate (65.84402s) stopped
T02 << 1463048808.61124802 Hamiltonian (726.29289s) stopped
T02 << 1463048808.61126089 LCAO WFS Initialize (918.27246s) stopped
T02 << 1463048808.62330294 Initialization (1597.37782s) stopped
T02 >> 1463048808.65010905 SCF-cycle (9597.69928s) started
T02 >> 1463048808.65015101 LCAO eigensolver (5262.29402s) started
T02 >> 1463048808.65016389 Potential matrix (113.71615s) started
T02 << 1463048810.08447409 Potential matrix (115.15046s) stopped
T02 >> 1463048810.08454394 DistributedAtomicCorrection (57.64174s) started
T02 << 1463048810.84183002 DistributedAtomicCorrection (58.39903s) stopped
T02 >> 1463048810.84187508 Distribute overlap matrix (525.20699s) started
T02 >> 1463048810.84191203 blocked summation (344.30161s) started
T02 << 1463048815.69540310 blocked summation (349.15510s) stopped
T02 >> 1463048815.70493603 Scalapack redistribute (180.13771s) started
T02 << 1463048817.63883591 Scalapack redistribute (182.07161s) stopped
T02 << 1463048817.63892794 Distribute overlap matrix (532.00404s) stopped
T02 >> 1463048817.64376092 Blacs Orbital Layouts (4345.97917s) started
T02 >> 1463048817.65200496 General diagonalize (4321.74169s) started
T02 << 1463048872.81928802 General diagonalize (4376.90897s) stopped
T02 >> 1463048872.81933093 Redistribute coefs (0.32539s) started
T02 << 1463048872.82307911 Redistribute coefs (0.32914s) stopped
T02 >> 1463048872.82314610 Send coefs to domains (23.22654s) started
T02 << 1463048873.21426511 Send coefs to domains (23.61765s) stopped
T02 << 1463048873.21464396 Blacs Orbital Layouts (4401.55005s) stopped
T02 >> 1463048873.21467590 Calculate projections (219.36696s) started
T02 << 1463048876.02071404 Calculate projections (222.17300s) stopped
T02 << 1463048876.02107000 LCAO eigensolver (5329.66494s) stopped
T02 >> 1463048877.42118907 Density (1236.65026s) started
T02 >> 1463048877.42120290 Pseudo density (1020.61526s) started
T02 >> 1463048877.42387509 Calculate density matrix (931.09098s) started
T02 << 1463048891.44266796 Calculate density matrix (945.10977s) stopped
T02 >> 1463048891.44273305 Construct density (88.18163s) started
T02 << 1463048892.78229690 Construct density (89.52119s) stopped
T02 >> 1463048892.79829192 Symmetrize density (0.00576s) started
T02 << 1463048892.79835200 Symmetrize density (0.00582s) stopped
T02 << 1463048892.80059910 Pseudo density (1035.99465s) stopped
T02 >> 1463048892.80065703 Atomic density matrices (189.74740s) started
T02 << 1463048895.68592691 Atomic density matrices (192.63267s) stopped
T02 >> 1463048895.68595791 Multipole moments (0.58264s) started
T02 << 1463048895.69568992 Multipole moments (0.59237s) stopped
T02 >> 1463048895.69571400 Normalize (0.43750s) started
T02 << 1463048895.70326710 Normalize (0.44505s) stopped
T02 >> 1463048895.70330811 Mix (25.26241s) started
T02 << 1463048896.05698800 Mix (25.61609s) stopped
T02 << 1463048896.05704308 Density (1255.28611s) stopped
T02 >> 1463048896.05706906 Hamiltonian (2988.27748s) started
T02 >> 1463048896.05708289 vbar (1.68209s) started
T02 << 1463048896.07389808 vbar (1.69890s) stopped
T02 >> 1463048896.07398391 XC 3D grid (1825.27028s) started
T02 >> 1463048896.54034305 van der Waals (1765.46645s) started
T02 >> 1463048896.64289308 semilocal (356.78461s) started
T02 << 1463048902.05790210 semilocal (362.19962s) stopped
T02 >> 1463048902.13045001 redistribute (178.70543s) started
T02 << 1463048903.13311601 redistribute (179.70809s) stopped
T02 >> 1463048903.13315892 libvdwxc nonlocal (1218.26677s) started
T02 << 1463048921.88611007 libvdwxc nonlocal (1237.01972s) stopped
T02 >> 1463048921.88617611 redistribute (179.70812s) started
T02 << 1463048923.79742408 redistribute (181.61937s) stopped
T02 << 1463048923.79857111 van der Waals (1792.72468s) stopped
T02 << 1463048924.24018598 XC 3D grid (1853.43648s) stopped
T02 >> 1463048924.24024296 Poisson (408.27473s) started
T02 << 1463048930.10184002 Poisson (414.13632s) stopped
T02 >> 1463048930.10189104 Hartree integrate/restrict (24.30899s) started
T02 << 1463048930.13824701 Hartree integrate/restrict (24.34535s) stopped
T02 >> 1463048930.13829994 Hartree integrate/restrict (24.34538s) started
T02 << 1463048930.48650694 Hartree integrate/restrict (24.69359s) stopped
T02 >> 1463048930.48658800 Atomic (384.16248s) started
T02 >> 1463048930.48927689 XC Correction (0.00230s) started
T02 << 1463048930.48929501 XC Correction (0.00232s) stopped
T02 << 1463048938.72911000 Atomic (392.40500s) stopped
T02 >> 1463048938.72919893 Communicate (344.56114s) started
T02 << 1463048942.80738902 Communicate (348.63933s) stopped
T02 << 1463048942.80741310 Hamiltonian (3035.02782s) stopped
T02 >> 1463048942.80743289 LCAO eigensolver (5329.66496s) started
T02 >> 1463048942.80744505 Potential matrix (115.15050s) started
T02 << 1463048944.24315190 Potential matrix (116.58620s) stopped
T02 >> 1463048944.24322200 DistributedAtomicCorrection (58.39907s) started
T02 << 1463048944.99020195 DistributedAtomicCorrection (59.14605s) stopped
T02 >> 1463048944.99024606 Distribute overlap matrix (532.00405s) started
T02 >> 1463048944.99028206 blocked summation (349.15513s) started
T02 << 1463048949.74797201 blocked summation (353.91282s) stopped
T02 >> 1463048949.75769806 Scalapack redistribute (182.07167s) started
T02 << 1463048951.59914899 Scalapack redistribute (183.91312s) stopped
T02 << 1463048951.59924293 Distribute overlap matrix (538.61305s) stopped
T02 >> 1463048951.60381198 Blacs Orbital Layouts (4401.55007s) started
T02 >> 1463048951.61226201 General diagonalize (4376.90901s) started
T02 << 1463049003.21976805 General diagonalize (4428.51652s) stopped
T02 >> 1463049003.21982098 Redistribute coefs (0.32919s) started
T02 << 1463049003.22490406 Redistribute coefs (0.33428s) stopped
T02 >> 1463049003.22495604 Send coefs to domains (23.61769s) started
T02 << 1463049003.30378509 Send coefs to domains (23.69652s) stopped
T02 << 1463049003.30421400 Blacs Orbital Layouts (4453.25047s) stopped
T02 >> 1463049003.30424500 Calculate projections (222.17305s) started
T02 << 1463049006.10233903 Calculate projections (224.97114s) stopped
T02 << 1463049006.10277605 LCAO eigensolver (5392.96030s) stopped
T02 >> 1463049007.54073405 Density (1255.28613s) started
T02 >> 1463049007.54075098 Pseudo density (1035.99470s) started
T02 >> 1463049007.54286003 Calculate density matrix (945.10982s) started
T02 << 1463049021.44911695 Calculate density matrix (959.01608s) stopped
T02 >> 1463049021.44918609 Construct density (89.52124s) started
T02 << 1463049022.78674793 Construct density (90.85880s) stopped
T02 >> 1463049022.80055690 Symmetrize density (0.00584s) started
T02 << 1463049022.80063796 Symmetrize density (0.00592s) stopped
T02 << 1463049022.80260801 Pseudo density (1051.25656s) stopped
T02 >> 1463049022.80267692 Atomic density matrices (192.63269s) started
T02 << 1463049025.78125906 Atomic density matrices (195.61127s) stopped
T02 >> 1463049025.78129601 Multipole moments (0.59239s) started
T02 << 1463049025.79086995 Multipole moments (0.60196s) stopped
T02 >> 1463049025.79089403 Normalize (0.44508s) started
T02 << 1463049025.79661393 Normalize (0.45080s) stopped
T02 >> 1463049025.79672503 Mix (25.61614s) started
T02 << 1463049026.18217993 Mix (26.00160s) stopped
T02 << 1463049026.18222690 Density (1273.92762s) stopped
T02 >> 1463049026.18225098 Hamiltonian (3035.02784s) started
T02 >> 1463049026.18226409 vbar (1.69895s) started
T02 << 1463049026.20139599 vbar (1.71808s) stopped
T02 >> 1463049026.20150208 XC 3D grid (1853.43652s) started
T02 >> 1463049026.69528604 van der Waals (1792.72473s) started
T02 >> 1463049026.79915500 semilocal (362.19969s) started
T02 << 1463049032.25153804 semilocal (367.65208s) stopped
T02 >> 1463049032.31934595 redistribute (181.61941s) started
T02 << 1463049033.29806709 redistribute (182.59813s) stopped
T02 >> 1463049033.29810905 libvdwxc nonlocal (1237.01977s) started
T02 << 1463049051.82200694 libvdwxc nonlocal (1255.54367s) stopped
T02 >> 1463049051.82206011 redistribute (182.59816s) started
T02 << 1463049053.61596704 redistribute (184.39207s) stopped
T02 << 1463049053.61701989 van der Waals (1819.64646s) stopped
T02 << 1463049054.05284500 XC 3D grid (1881.28787s) stopped
T02 >> 1463049054.05288601 Poisson (414.13636s) started
T02 << 1463049059.89052796 Poisson (419.97400s) stopped
T02 >> 1463049059.89057708 Hartree integrate/restrict (24.69362s) started
T02 << 1463049059.92919207 Hartree integrate/restrict (24.73224s) stopped
T02 >> 1463049059.92925096 Hartree integrate/restrict (24.73228s) started
T02 << 1463049060.25787997 Hartree integrate/restrict (25.06091s) stopped
T02 >> 1463049060.25795197 Atomic (392.40502s) started
T02 >> 1463049060.26026297 XC Correction (0.00233s) started
T02 << 1463049060.26028705 XC Correction (0.00235s) stopped
T02 << 1463049067.89893389 Atomic (400.04600s) stopped
T02 >> 1463049067.89901090 Communicate (348.63935s) started
T02 << 1463049072.32398009 Communicate (353.06432s) stopped
T02 << 1463049072.32401395 Hamiltonian (3081.16960s) stopped
T02 >> 1463049072.32403708 LCAO eigensolver (5392.96032s) started
T02 >> 1463049072.32404995 Potential matrix (116.58624s) started
T02 << 1463049073.76854801 Potential matrix (118.03074s) stopped
T02 >> 1463049073.76862192 DistributedAtomicCorrection (59.14608s) started
T02 << 1463049074.52556705 DistributedAtomicCorrection (59.90303s) stopped
T02 >> 1463049074.52561593 Distribute overlap matrix (538.61306s) started
T02 >> 1463049074.52565193 blocked summation (353.91286s) started
T02 << 1463049078.96860504 blocked summation (358.35581s) stopped
T02 >> 1463049078.97856593 Scalapack redistribute (183.91317s) started
T02 << 1463049081.14513206 Scalapack redistribute (186.07974s) stopped
T02 << 1463049081.14521194 Distribute overlap matrix (545.23266s) stopped
T02 >> 1463049081.14992094 Blacs Orbital Layouts (4453.25049s) started
T02 >> 1463049081.15797997 General diagonalize (4428.51656s) started
T02 << 1463049136.68438292 General diagonalize (4484.04296s) stopped
T02 >> 1463049136.68443489 Redistribute coefs (0.33432s) started
T02 << 1463049136.68934608 Redistribute coefs (0.33923s) stopped
T02 >> 1463049136.68939495 Send coefs to domains (23.69657s) started
T02 << 1463049136.85037208 Send coefs to domains (23.85754s) stopped
T02 << 1463049136.85082698 Blacs Orbital Layouts (4508.95140s) stopped
T02 >> 1463049136.85086107 Calculate projections (224.97120s) started
T02 << 1463049139.64797902 Calculate projections (227.76832s) stopped
T02 << 1463049139.64839911 LCAO eigensolver (5460.28468s) stopped
T02 >> 1463049141.08823204 Density (1273.92763s) started
T02 >> 1463049141.08824897 Pseudo density (1051.25662s) started
T02 >> 1463049141.09043694 Calculate density matrix (959.01612s) started
T02 << 1463049155.27410698 Calculate density matrix (973.19979s) stopped
T02 >> 1463049155.27418303 Construct density (90.85886s) started
T02 << 1463049156.60975099 Construct density (92.19443s) stopped
T02 >> 1463049156.62387490 Symmetrize density (0.00594s) started
T02 << 1463049156.62395191 Symmetrize density (0.00602s) stopped
T02 << 1463049156.62591910 Pseudo density (1066.79429s) stopped
T02 >> 1463049156.62598395 Atomic density matrices (195.61130s) started
T02 << 1463049159.55526209 Atomic density matrices (198.54058s) stopped
T02 >> 1463049159.55530000 Multipole moments (0.60198s) started
T02 << 1463049159.56557894 Multipole moments (0.61226s) stopped
T02 >> 1463049159.56560397 Normalize (0.45089s) started
T02 << 1463049159.57155800 Normalize (0.45684s) stopped
T02 >> 1463049159.57165194 Mix (26.00164s) started
T02 << 1463049159.96478391 Mix (26.39478s) stopped
T02 << 1463049159.96485710 Density (1292.80426s) stopped
T02 >> 1463049159.96488810 Hamiltonian (3081.16961s) started
T02 >> 1463049159.96490502 vbar (1.71814s) started
T02 << 1463049159.98950291 vbar (1.74274s) stopped
T02 >> 1463049159.98961902 XC 3D grid (1881.28790s) started
T02 >> 1463049160.48120809 van der Waals (1819.64649s) started
T02 >> 1463049160.59008002 semilocal (367.65214s) started
T02 << 1463049165.96994209 semilocal (373.03200s) stopped
T02 >> 1463049166.03773689 redistribute (184.39212s) started
T02 << 1463049167.04688501 redistribute (185.40127s) stopped
T02 >> 1463049167.04693604 libvdwxc nonlocal (1255.54371s) started
T02 << 1463049185.40311599 libvdwxc nonlocal (1273.89989s) stopped
T02 >> 1463049185.40319610 redistribute (185.40131s) started
T02 << 1463049187.09104204 redistribute (187.08915s) stopped
T02 << 1463049187.09198809 van der Waals (1846.25727s) stopped
T02 << 1463049187.53812504 XC 3D grid (1908.83641s) stopped
T02 >> 1463049187.53819299 Poisson (419.97404s) started
T02 << 1463049193.43696404 Poisson (425.87281s) stopped
T02 >> 1463049193.43709898 Hartree integrate/restrict (25.06094s) started
T02 << 1463049193.47759891 Hartree integrate/restrict (25.10144s) stopped
T02 >> 1463049193.47768998 Hartree integrate/restrict (25.10150s) started
T02 << 1463049193.80148911 Hartree integrate/restrict (25.42530s) stopped
T02 >> 1463049193.80157304 Atomic (400.04602s) started
T02 >> 1463049193.80414200 XC Correction (0.00237s) started
T02 << 1463049193.80416989 XC Correction (0.00240s) stopped
T02 << 1463049200.85204792 Atomic (407.09650s) stopped
T02 >> 1463049200.85213900 Communicate (353.06434s) started
T02 << 1463049206.03168106 Communicate (358.24388s) stopped
T02 << 1463049206.03170896 Hamiltonian (3127.23643s) stopped
T02 >> 1463049206.03173089 LCAO eigensolver (5460.28470s) started
T02 >> 1463049206.03174400 Potential matrix (118.03078s) started
T02 << 1463049207.46469402 Potential matrix (119.46373s) stopped
T02 >> 1463049207.46478009 DistributedAtomicCorrection (59.90307s) started
T02 << 1463049208.22456288 DistributedAtomicCorrection (60.66285s) stopped
T02 >> 1463049208.22461510 Distribute overlap matrix (545.23267s) started
T02 >> 1463049208.22466111 blocked summation (358.35584s) started
T02 << 1463049212.66294289 blocked summation (362.79412s) stopped
T02 >> 1463049212.67266989 Scalapack redistribute (186.07979s) started
T02 << 1463049214.90316892 Scalapack redistribute (188.31028s) stopped
T02 << 1463049214.90326500 Distribute overlap matrix (551.91132s) stopped
T02 >> 1463049214.90791607 Blacs Orbital Layouts (4508.95142s) started
T02 >> 1463049214.91628909 General diagonalize (4484.04300s) started
T02 << 1463049268.23972106 General diagonalize (4537.36644s) stopped
T02 >> 1463049268.23977304 Redistribute coefs (0.33927s) started
T02 << 1463049268.24430990 Redistribute coefs (0.34381s) stopped
T02 >> 1463049268.24437809 Send coefs to domains (23.85759s) started
T02 << 1463049268.32581997 Send coefs to domains (23.93903s) stopped
T02 << 1463049268.32617807 Blacs Orbital Layouts (4562.36968s) stopped
T02 >> 1463049268.32621288 Calculate projections (227.76838s) started
T02 << 1463049271.12460899 Calculate projections (230.56677s) stopped
T02 << 1463049271.12497807 LCAO eigensolver (5525.37795s) stopped
T02 >> 1463049272.56306410 Density (1292.80427s) started
T02 >> 1463049272.56308007 Pseudo density (1066.79434s) started
T02 >> 1463049272.56504107 Calculate density matrix (973.19984s) started
T02 << 1463049286.54224491 Calculate density matrix (987.17705s) stopped
T02 >> 1463049286.54231191 Construct density (92.19449s) started
T02 << 1463049287.88259697 Construct density (93.53478s) stopped
T02 >> 1463049287.89665699 Symmetrize density (0.00604s) started
T02 << 1463049287.89672804 Symmetrize density (0.00611s) stopped
T02 << 1463049287.89871311 Pseudo density (1082.12997s) stopped
T02 >> 1463049287.89877892 Atomic density matrices (198.54061s) started
T02 << 1463049290.84000111 Atomic density matrices (201.48183s) stopped
T02 >> 1463049290.84003806 Multipole moments (0.61227s) started
T02 << 1463049290.84979892 Multipole moments (0.62204s) stopped
T02 >> 1463049290.84982300 Normalize (0.45691s) started
T02 << 1463049290.85562706 Normalize (0.46272s) stopped
T02 >> 1463049290.85570312 Mix (26.39485s) started
T02 << 1463049291.22982097 Mix (26.76897s) stopped
T02 << 1463049291.22988701 Density (1311.47110s) stopped
T02 >> 1463049291.22991490 Hamiltonian (3127.23645s) started
T02 >> 1463049291.22992992 vbar (1.74281s) started
T02 << 1463049291.25369310 vbar (1.76657s) stopped
T02 >> 1463049291.25387406 XC 3D grid (1908.83646s) started
T02 >> 1463049291.71823192 van der Waals (1846.25729s) started
T02 >> 1463049291.82632089 semilocal (373.03211s) started
T02 << 1463049297.24012303 semilocal (378.44591s) stopped
T02 >> 1463049297.31092501 redistribute (187.08919s) started
T02 << 1463049298.30355406 redistribute (188.08182s) stopped
T02 >> 1463049298.30360603 libvdwxc nonlocal (1273.89995s) started
T02 << 1463049316.95800304 libvdwxc nonlocal (1292.55434s) stopped
T02 >> 1463049316.95807505 redistribute (188.08186s) started
T02 << 1463049318.49569893 redistribute (189.61948s) stopped
T02 << 1463049318.49669099 van der Waals (1873.03575s) stopped
T02 << 1463049318.93855309 XC 3D grid (1936.52114s) stopped
T02 >> 1463049318.93862200 Poisson (425.87292s) started
T02 << 1463049323.33521605 Poisson (430.26951s) stopped
T02 >> 1463049323.33536410 Hartree integrate/restrict (25.42534s) started
T02 << 1463049323.37690210 Hartree integrate/restrict (25.46688s) stopped
T02 >> 1463049323.37699294 Hartree integrate/restrict (25.46694s) started
T02 << 1463049323.73326802 Hartree integrate/restrict (25.82322s) stopped
T02 >> 1463049323.73335409 Atomic (407.09653s) started
T02 >> 1463049323.73589802 XC Correction (0.00241s) started
T02 << 1463049323.73591900 XC Correction (0.00243s) stopped
T02 << 1463049330.71363807 Atomic (414.07681s) stopped
T02 >> 1463049330.71375895 Communicate (358.24390s) started
T02 << 1463049335.35605097 Communicate (362.88619s) stopped
T02 << 1463049335.35607910 Hamiltonian (3171.36261s) stopped
T02 >> 1463049335.35610199 LCAO eigensolver (5525.37797s) started
T02 >> 1463049335.35611391 Potential matrix (119.46378s) started
T02 << 1463049336.80028200 Potential matrix (120.90795s) stopped
T02 >> 1463049336.80036998 DistributedAtomicCorrection (60.66289s) started
T02 << 1463049337.56098294 DistributedAtomicCorrection (61.42351s) stopped
T02 >> 1463049337.56103492 Distribute overlap matrix (551.91133s) started
T02 >> 1463049337.56107497 blocked summation (362.79416s) started
T02 << 1463049341.99705195 blocked summation (367.23014s) stopped
T02 >> 1463049342.00716305 Scalapack redistribute (188.31035s) started
T02 << 1463049344.21455789 Scalapack redistribute (190.51775s) stopped
T02 << 1463049344.21467805 Distribute overlap matrix (558.56497s) stopped
T02 >> 1463049344.21913505 Blacs Orbital Layouts (4562.36970s) started
T02 >> 1463049344.22767806 General diagonalize (4537.36648s) started
T02 << 1463049399.60724401 General diagonalize (4592.74604s) stopped
T02 >> 1463049399.60729599 Redistribute coefs (0.34386s) started
T02 << 1463049399.61171007 Redistribute coefs (0.34828s) stopped
T02 >> 1463049399.61175704 Send coefs to domains (23.93907s) started
T02 << 1463049399.85868311 Send coefs to domains (24.18600s) stopped
T02 << 1463049399.85908508 Blacs Orbital Layouts (4618.00965s) stopped
T02 >> 1463049399.85911608 Calculate projections (230.56684s) started
T02 << 1463049402.65722799 Calculate projections (233.36495s) stopped
T02 << 1463049402.65757704 LCAO eigensolver (5592.67944s) stopped
T02 >> 1463049404.09460711 Density (1311.47111s) started
T02 >> 1463049404.09462309 Pseudo density (1082.13002s) started
T02 >> 1463049404.09679008 Calculate density matrix (987.17710s) started
T02 << 1463049418.10262990 Calculate density matrix (1001.18294s) stopped
T02 >> 1463049418.10270500 Construct density (93.53484s) started
T02 << 1463049419.44312906 Construct density (94.87526s) stopped
T02 >> 1463049419.45740199 Symmetrize density (0.00613s) started
T02 << 1463049419.45746994 Symmetrize density (0.00620s) stopped
T02 << 1463049419.45944190 Pseudo density (1097.49484s) stopped
T02 >> 1463049419.45950603 Atomic density matrices (201.48186s) started
T02 << 1463049422.30561900 Atomic density matrices (204.32797s) stopped
T02 >> 1463049422.30566001 Multipole moments (0.62205s) started
T02 << 1463049422.31522608 Multipole moments (0.63162s) stopped
T02 >> 1463049422.31524992 Normalize (0.46278s) started
T02 << 1463049422.32138991 Normalize (0.46892s) stopped
T02 >> 1463049422.32152009 Mix (26.76903s) started
T02 << 1463049422.71929097 Mix (27.16680s) stopped
T02 << 1463049422.71936798 Density (1330.09587s) stopped
T02 >> 1463049422.71939898 Hamiltonian (3171.36262s) started
T02 >> 1463049422.71941495 vbar (1.76667s) started
T02 << 1463049422.74833012 vbar (1.79558s) stopped
T02 >> 1463049422.74855304 XC 3D grid (1936.52120s) started
T02 >> 1463049423.20616889 van der Waals (1873.03579s) started
T02 >> 1463049423.31484795 semilocal (378.44600s) started
T02 << 1463049428.70683503 semilocal (383.83799s) stopped
T02 >> 1463049428.77744508 redistribute (189.61953s) started
T02 << 1463049429.77529407 redistribute (190.61738s) stopped
T02 >> 1463049429.77534509 libvdwxc nonlocal (1292.55440s) started
T02 << 1463049448.89042497 libvdwxc nonlocal (1311.66948s) stopped
T02 >> 1463049448.89049196 redistribute (190.61742s) started
T02 << 1463049450.44749498 redistribute (192.17442s) stopped
T02 << 1463049450.44857693 van der Waals (1900.27819s) stopped
T02 << 1463049450.88801003 XC 3D grid (1964.66066s) stopped
T02 >> 1463049450.88805604 Poisson (430.26963s) started
T02 << 1463049455.33687711 Poisson (434.71845s) stopped
T02 >> 1463049455.33693790 Hartree integrate/restrict (25.82325s) started
T02 << 1463049455.38857102 Hartree integrate/restrict (25.87489s) stopped
T02 >> 1463049455.38862801 Hartree integrate/restrict (25.87492s) started
T02 << 1463049455.70983410 Hartree integrate/restrict (26.19613s) stopped
T02 >> 1463049455.70991707 Atomic (414.07684s) started
T02 >> 1463049455.71252799 XC Correction (0.00244s) started
T02 << 1463049455.71255398 XC Correction (0.00247s) stopped
T02 << 1463049462.70903397 Atomic (421.07595s) stopped
T02 >> 1463049462.70915294 Communicate (362.88621s) started
T02 << 1463049467.21295094 Communicate (367.39001s) stopped
T02 << 1463049467.21297693 Hamiltonian (3215.85620s) stopped
T02 >> 1463049467.21299911 LCAO eigensolver (5592.67946s) started
T02 >> 1463049467.21301198 Potential matrix (120.90800s) started
T02 << 1463049468.64794302 Potential matrix (122.34293s) stopped
T02 >> 1463049468.64802909 DistributedAtomicCorrection (61.42355s) started
T02 << 1463049469.40465593 DistributedAtomicCorrection (62.18018s) stopped
T02 >> 1463049469.40474200 Distribute overlap matrix (558.56499s) started
T02 >> 1463049469.40476799 blocked summation (367.23018s) started
T02 << 1463049473.90094900 blocked summation (371.72636s) stopped
T02 >> 1463049473.91068912 Scalapack redistribute (190.51782s) started
T02 << 1463049476.05145097 Scalapack redistribute (192.65858s) stopped
T02 << 1463049476.05157208 Distribute overlap matrix (565.21182s) stopped
T02 >> 1463049476.05599403 Blacs Orbital Layouts (4618.00967s) started
T02 >> 1463049476.06456709 General diagonalize (4592.74609s) started
T02 << 1463049531.44077492 General diagonalize (4648.12229s) stopped
T02 >> 1463049531.44081807 Redistribute coefs (0.34831s) started
T02 << 1463049531.44485497 Redistribute coefs (0.35235s) stopped
T02 >> 1463049531.44489598 Send coefs to domains (24.18605s) started
T02 << 1463049531.62958193 Send coefs to domains (24.37073s) stopped
T02 << 1463049531.63002396 Blacs Orbital Layouts (4673.58370s) stopped
T02 >> 1463049531.63005495 Calculate projections (233.36501s) started
T02 << 1463049534.43101096 Calculate projections (236.16596s) stopped
T02 << 1463049534.43138504 LCAO eigensolver (5659.89785s) stopped
T02 << 1463049535.86448312 SCF-cycle (10324.91366s) stopped
T02 >> 1463049540.03264904 Force calculation (1110.72480s) started
T02 >> 1463049540.03272009 LCAO forces (897.24802s) started
T02 >> 1463049540.03307796 Initial (0.00031s) started
T02 << 1463049540.03308892 Initial (0.00033s) stopped
T02 >> 1463049540.03944993 Get density matrix (480.66935s) started
T02 << 1463049549.19387102 Get density matrix (489.82377s) stopped
T02 >> 1463049549.19393110 Potential (126.49012s) started
T02 << 1463049558.94712496 Potential (136.24331s) stopped
T02 >> 1463049558.94717693 Get density matrix (489.82382s) started
T02 << 1463049586.80885410 Get density matrix (517.68549s) stopped
T02 >> 1463049586.80891109 Prepare TCI loop (29.89128s) started
T02 >> 1463049586.80942392 Get neighbors (28.16698s) started
T02 << 1463049588.80628991 Get neighbors (30.16385s) stopped
T02 >> 1463049588.80698204 broadcast dH (1.71303s) started
T02 << 1463049589.08285189 broadcast dH (1.98890s) stopped
T02 << 1463049589.08289504 Prepare TCI loop (32.16526s) stopped
T02 >> 1463049589.08291411 Not so complicated loop (83.12940s) started
T02 << 1463049595.29994893 Not so complicated loop (89.34643s) stopped
T02 >> 1463049595.42091489 Complicated loop (175.14908s) started
T02 << 1463049608.60653710 Complicated loop (188.33470s) stopped
T02 >> 1463049608.61652493 Wait for sum (0.00140s) started
T02 << 1463049608.61661506 Wait for sum (0.00149s) stopped
T02 << 1463049608.61663008 LCAO forces (965.83193s) stopped
T02 << 1463049625.28539896 Force calculation (1195.97755s) stopped
T02 >> 1463049625.30239797 Initialization (1597.37783s) started
T02 << 1463049625.30258107 Initialization (1597.37801s) stopped
T02 >> 1463049625.30285001 Initialization (1597.37803s) started
T02 << 1463049625.30298901 Initialization (1597.37817s) stopped
T02 >> 1463049625.30312610 Initialization (1597.37818s) started
T02 << 1463049625.30326009 Initialization (1597.37832s) stopped
T02 >> 1463049645.66270089 Initialization (1597.37834s) started
T02 >> 1463049645.75454092 Basic WFS set positions (1.28490s) started
T02 >> 1463049645.75456500 Redistribute (0.00673s) started
T02 << 1463049645.75470400 Redistribute (0.00687s) stopped
T02 << 1463049645.85944295 Basic WFS set positions (1.38980s) stopped
T02 >> 1463049645.85946798 Basis functions set positions (26.94448s) started
T02 << 1463049647.93752098 Basis functions set positions (29.02253s) stopped
T02 >> 1463049647.93817401 TCI: Calculate S, T, P (254.06647s) started
T02 << 1463049666.94104004 TCI: Calculate S, T, P (273.06933s) stopped
T02 >> 1463049666.94112802 blocked summation (296.46495s) started
T02 << 1463049694.77301192 blocked summation (324.29684s) stopped
T02 >> 1463049694.78264999 Scalapack redistribute (69.00687s) started
T02 << 1463049699.89761901 Scalapack redistribute (74.12184s) stopped
T02 >> 1463049699.89858890 blocked summation (324.29687s) started
T02 << 1463049700.92611504 blocked summation (325.32440s) stopped
T02 >> 1463049700.93550110 Scalapack redistribute (74.12189s) started
T02 << 1463049701.23033404 Scalapack redistribute (74.41673s) stopped
T02 >> 1463049701.23250508 Redistribute (0.01866s) started
T02 << 1463049701.23323202 Redistribute (0.01938s) stopped
T02 >> 1463049702.99765205 Redistribute (0.01940s) started
T02 << 1463049702.99822402 Redistribute (0.01997s) stopped
T02 >> 1463049703.01250196 LCAO WFS Initialize (918.27248s) started
T02 >> 1463049703.01256609 Density initialize from wavefunctions (190.99965s) started
T02 >> 1463049703.01922202 Calculate density matrix (132.55556s) started
T02 << 1463049712.90903306 Calculate density matrix (142.44537s) stopped
T02 >> 1463049712.90908599 Construct density (17.37098s) started
T02 << 1463049714.24761891 Construct density (18.70951s) stopped
T02 >> 1463049714.26303005 Symmetrize density (0.00110s) started
T02 << 1463049714.26308489 Symmetrize density (0.00116s) stopped
T02 << 1463049717.46399307 Density initialize from wavefunctions (205.45107s) stopped
T02 >> 1463049717.46423507 Hamiltonian (726.29290s) started
T02 >> 1463049717.46425295 vbar (0.34254s) started
T02 << 1463049717.48606610 vbar (0.36436s) stopped
T02 >> 1463049717.48618793 XC 3D grid (386.40786s) started
T02 >> 1463049717.94856191 van der Waals (374.02394s) started
T02 >> 1463049718.05505610 semilocal (76.43502s) started
T02 << 1463049723.52110910 semilocal (81.90107s) stopped
T02 >> 1463049723.59078693 redistribute (36.88619s) started
T02 << 1463049724.49030805 redistribute (37.78571s) stopped
T02 >> 1463049724.49037099 libvdwxc nonlocal (258.25049s) started
T02 << 1463049742.90683794 libvdwxc nonlocal (276.66696s) stopped
T02 >> 1463049742.90688992 redistribute (37.78575s) started
T02 << 1463049744.76174212 redistribute (39.64060s) stopped
T02 << 1463049744.76318407 van der Waals (400.83856s) stopped
T02 << 1463049745.18343997 XC 3D grid (414.10511s) stopped
T02 >> 1463049745.18348193 Poisson (169.06179s) started
T02 << 1463049754.67118597 Poisson (178.54949s) stopped
T02 >> 1463049754.67128396 Hartree integrate/restrict (5.24075s) started
T02 << 1463049754.70647001 Hartree integrate/restrict (5.27593s) stopped
T02 >> 1463049754.70656800 Hartree integrate/restrict (5.27600s) started
T02 << 1463049755.04256201 Hartree integrate/restrict (5.61199s) stopped
T02 >> 1463049755.04264402 Atomic (99.36910s) started
T02 >> 1463049755.04540110 XC Correction (0.00053s) started
T02 << 1463049755.04542303 XC Correction (0.00055s) stopped
T02 << 1463049763.39200592 Atomic (107.71846s) stopped
T02 >> 1463049763.39214897 Communicate (65.84403s) started
T02 << 1463049767.86725593 Communicate (70.31914s) stopped
T02 << 1463049767.86729002 Hamiltonian (776.69595s) stopped
T02 << 1463049767.86730409 LCAO WFS Initialize (983.12728s) stopped
T02 << 1463049767.87948394 Initialization (1719.59512s) stopped
T02 >> 1463049767.90613604 SCF-cycle (10324.91368s) started
T02 >> 1463049767.90617394 LCAO eigensolver (5659.89786s) started
T02 >> 1463049767.90618706 Potential matrix (122.34298s) started
T02 << 1463049769.33998895 Potential matrix (123.77678s) stopped
T02 >> 1463049769.34005904 DistributedAtomicCorrection (62.18022s) started
T02 << 1463049770.09217191 DistributedAtomicCorrection (62.93233s) stopped
T02 >> 1463049770.09221601 Distribute overlap matrix (565.21183s) started
T02 >> 1463049770.09225202 blocked summation (371.72639s) started
T02 << 1463049774.98016191 blocked summation (376.61430s) stopped
T02 >> 1463049774.98956394 Scalapack redistribute (192.65865s) started
T02 << 1463049777.08999801 Scalapack redistribute (194.75909s) stopped
T02 << 1463049777.09007812 Distribute overlap matrix (572.20969s) stopped
T02 >> 1463049777.09405994 Blacs Orbital Layouts (4673.58372s) started
T02 >> 1463049777.10186911 General diagonalize (4648.12233s) started
T02 << 1463049834.56437397 General diagonalize (4705.58484s) stopped
T02 >> 1463049834.56441593 Redistribute coefs (0.35238s) started
T02 << 1463049834.56853890 Redistribute coefs (0.35651s) stopped
T02 >> 1463049834.56857991 Send coefs to domains (24.37077s) started
T02 << 1463049834.99379897 Send coefs to domains (24.79599s) stopped
T02 << 1463049834.99400210 Blacs Orbital Layouts (4731.48366s) stopped
T02 >> 1463049834.99403501 Calculate projections (236.16601s) started
T02 << 1463049837.78771996 Calculate projections (238.95970s) stopped
T02 << 1463049837.78806090 LCAO eigensolver (5729.77975s) stopped
T02 >> 1463049839.20407104 Density (1330.09588s) started
T02 >> 1463049839.20408607 Pseudo density (1097.49489s) started
T02 >> 1463049839.20593596 Calculate density matrix (1001.18299s) started
T02 << 1463049853.36624908 Calculate density matrix (1015.34331s) stopped
T02 >> 1463049853.36630201 Construct density (94.87532s) started
T02 << 1463049854.70165896 Construct density (96.21068s) stopped
T02 >> 1463049854.71597099 Symmetrize density (0.00621s) started
T02 << 1463049854.71605492 Symmetrize density (0.00630s) stopped
T02 << 1463049854.71789694 Pseudo density (1113.00871s) stopped
T02 >> 1463049854.71795297 Atomic density matrices (204.32800s) started
T02 << 1463049857.68040705 Atomic density matrices (207.29046s) stopped
T02 >> 1463049857.68043900 Multipole moments (0.63163s) started
T02 << 1463049857.69023800 Multipole moments (0.64143s) stopped
T02 >> 1463049857.69026208 Normalize (0.46902s) started
T02 << 1463049857.69592094 Normalize (0.47468s) stopped
T02 >> 1463049857.69600701 Mix (27.16688s) started
T02 << 1463049858.01354909 Mix (27.48442s) stopped
T02 << 1463049858.01362896 Density (1348.90544s) stopped
T02 >> 1463049858.01365805 Hamiltonian (3215.85621s) started
T02 >> 1463049858.01367307 vbar (1.79572s) started
T02 << 1463049858.03362298 vbar (1.81567s) stopped
T02 >> 1463049858.03373599 XC 3D grid (1964.66069s) started
T02 >> 1463049858.51675510 van der Waals (1900.27825s) started
T02 >> 1463049858.61984897 semilocal (383.83814s) started
T02 << 1463049863.97953200 semilocal (389.19782s) stopped
T02 >> 1463049864.05038905 redistribute (192.17446s) started
T02 << 1463049865.10522699 redistribute (193.22930s) stopped
T02 >> 1463049865.10529208 libvdwxc nonlocal (1311.66953s) started
T02 << 1463049883.61281300 libvdwxc nonlocal (1330.17705s) stopped
T02 >> 1463049883.61285591 redistribute (193.22935s) started
T02 << 1463049885.40587401 redistribute (195.02237s) stopped
T02 << 1463049885.40782189 van der Waals (1927.16931s) stopped
T02 << 1463049885.81648993 XC 3D grid (1992.44345s) stopped
T02 >> 1463049885.81653094 Poisson (434.71850s) started
T02 << 1463049890.21666789 Poisson (439.11864s) stopped
T02 >> 1463049890.21674895 Hartree integrate/restrict (26.19617s) started
T02 << 1463049890.25225496 Hartree integrate/restrict (26.23167s) stopped
T02 >> 1463049890.25231791 Hartree integrate/restrict (26.23171s) started
T02 << 1463049890.58294106 Hartree integrate/restrict (26.56234s) stopped
T02 >> 1463049890.58303595 Atomic (421.07598s) started
T02 >> 1463049890.58554292 XC Correction (0.00248s) started
T02 << 1463049890.58556104 XC Correction (0.00250s) stopped
T02 << 1463049898.91248393 Atomic (429.40543s) stopped
T02 >> 1463049898.91257095 Communicate (367.39003s) started
T02 << 1463049903.10581398 Communicate (371.58327s) stopped
T02 << 1463049903.10583901 Hamiltonian (3260.94839s) stopped
T02 >> 1463049903.10585809 LCAO eigensolver (5729.77977s) started
T02 >> 1463049903.10587001 Potential matrix (123.77682s) started
T02 << 1463049904.54997301 Potential matrix (125.22092s) stopped
T02 >> 1463049904.55004191 DistributedAtomicCorrection (62.93237s) started
T02 << 1463049905.29321003 DistributedAtomicCorrection (63.67554s) stopped
T02 >> 1463049905.29325390 Distribute overlap matrix (572.20970s) started
T02 >> 1463049905.29328799 blocked summation (376.61433s) started
T02 << 1463049909.98215604 blocked summation (381.30320s) stopped
T02 >> 1463049909.99312997 Scalapack redistribute (194.75913s) started
T02 << 1463049912.00092697 Scalapack redistribute (196.76692s) stopped
T02 << 1463049912.00099301 Distribute overlap matrix (578.91744s) stopped
T02 >> 1463049912.00505996 Blacs Orbital Layouts (4731.48368s) started
T02 >> 1463049912.01297808 General diagonalize (4705.58487s) started
T02 << 1463049966.46063590 General diagonalize (4760.03253s) stopped
T02 >> 1463049966.46067905 Redistribute coefs (0.35654s) started
T02 << 1463049966.46479392 Redistribute coefs (0.36065s) stopped
T02 >> 1463049966.46485591 Send coefs to domains (24.79602s) started
T02 << 1463049966.56793904 Send coefs to domains (24.89910s) stopped
T02 << 1463049966.56814694 Blacs Orbital Layouts (4786.04677s) stopped
T02 >> 1463049966.56817508 Calculate projections (238.95974s) started
T02 << 1463049969.36503100 Calculate projections (241.75660s) stopped
T02 << 1463049969.36536694 LCAO eigensolver (5796.03928s) stopped
T02 >> 1463049970.77466011 Density (1348.90546s) started
T02 >> 1463049970.77467394 Pseudo density (1113.00875s) started
T02 >> 1463049970.77662992 Calculate density matrix (1015.34335s) started
T02 << 1463049984.78679895 Calculate density matrix (1029.35352s) stopped
T02 >> 1463049984.78685904 Construct density (96.21073s) started
T02 << 1463049986.12390304 Construct density (97.54777s) stopped
T02 >> 1463049986.13843393 Symmetrize density (0.00631s) started
T02 << 1463049986.13849497 Symmetrize density (0.00638s) stopped
T02 << 1463049986.14040089 Pseudo density (1128.37448s) stopped
T02 >> 1463049986.14045811 Atomic density matrices (207.29048s) started
T02 << 1463049989.03411508 Atomic density matrices (210.18414s) stopped
T02 >> 1463049989.03414798 Multipole moments (0.64145s) started
T02 << 1463049989.04450607 Multipole moments (0.65181s) stopped
T02 >> 1463049989.04452991 Normalize (0.47474s) started
T02 << 1463049989.05033207 Normalize (0.48055s) stopped
T02 >> 1463049989.05041504 Mix (27.48450s) started
T02 << 1463049989.46560907 Mix (27.89969s) stopped
T02 << 1463049989.46566606 Density (1367.59646s) stopped
T02 >> 1463049989.46569610 Hamiltonian (3260.94840s) started
T02 >> 1463049989.46571112 vbar (1.81574s) started
T02 << 1463049989.48450804 vbar (1.83453s) stopped
T02 >> 1463049989.48461008 XC 3D grid (1992.44348s) started
T02 >> 1463049989.99295998 van der Waals (1927.16940s) started
T02 >> 1463049990.10143399 semilocal (389.19793s) started
T02 << 1463049995.47308612 semilocal (394.56958s) stopped
T02 >> 1463049995.54118299 redistribute (195.02245s) started
T02 << 1463049996.54108191 redistribute (196.02235s) stopped
T02 >> 1463049996.54113412 libvdwxc nonlocal (1330.17708s) started
T02 << 1463050015.25360203 libvdwxc nonlocal (1348.88955s) stopped
T02 >> 1463050015.25368500 redistribute (196.02239s) started
T02 << 1463050016.83650303 redistribute (197.60521s) stopped
T02 << 1463050016.83794498 van der Waals (1954.01439s) stopped
T02 << 1463050017.24677396 XC 3D grid (2020.20564s) stopped
T02 >> 1463050017.24682403 Poisson (439.11870s) started
T02 << 1463050021.66061592 Poisson (443.53249s) stopped
T02 >> 1463050021.66070795 Hartree integrate/restrict (26.56238s) started
T02 << 1463050021.70196795 Hartree integrate/restrict (26.60364s) stopped
T02 >> 1463050021.70203710 Hartree integrate/restrict (26.60369s) started
T02 << 1463050022.03420901 Hartree integrate/restrict (26.93586s) stopped
T02 >> 1463050022.03429508 Atomic (429.40545s) started
T02 >> 1463050022.03689694 XC Correction (0.00251s) started
T02 << 1463050022.03692293 XC Correction (0.00254s) stopped
T02 << 1463050030.12213206 Atomic (437.49329s) stopped
T02 >> 1463050030.12222910 Communicate (371.58329s) started
T02 << 1463050034.06069207 Communicate (375.52175s) stopped
T02 << 1463050034.06072688 Hamiltonian (3305.54344s) stopped
T02 >> 1463050034.06075191 LCAO eigensolver (5796.03930s) started
T02 >> 1463050034.06076503 Potential matrix (125.22096s) started
T02 << 1463050035.49435306 Potential matrix (126.65455s) stopped
T02 >> 1463050035.49443889 DistributedAtomicCorrection (63.67557s) started
T02 << 1463050036.26891303 DistributedAtomicCorrection (64.45005s) stopped
T02 >> 1463050036.26896310 Distribute overlap matrix (578.91746s) started
T02 >> 1463050036.26900506 blocked summation (381.30323s) started
T02 << 1463050040.71574903 blocked summation (385.74998s) stopped
T02 >> 1463050040.72575092 Scalapack redistribute (196.76696s) started
T02 << 1463050042.99867392 Scalapack redistribute (199.03988s) stopped
T02 << 1463050042.99875212 Distribute overlap matrix (585.64725s) stopped
T02 >> 1463050043.00340605 Blacs Orbital Layouts (4786.04679s) started
T02 >> 1463050043.01122808 General diagonalize (4760.03256s) started
T02 << 1463050098.27713394 General diagonalize (4815.29847s) stopped
T02 >> 1463050098.27718711 Redistribute coefs (0.36070s) started
T02 << 1463050098.28203511 Redistribute coefs (0.36555s) stopped
T02 >> 1463050098.28208208 Send coefs to domains (24.89914s) started
T02 << 1463050098.45187807 Send coefs to domains (25.06893s) stopped
T02 << 1463050098.45218897 Blacs Orbital Layouts (4841.49557s) stopped
T02 >> 1463050098.45222497 Calculate projections (241.75665s) started
T02 << 1463050101.25366092 Calculate projections (244.55809s) stopped
T02 << 1463050101.25402808 LCAO eigensolver (5863.23257s) stopped
T02 >> 1463050102.66458988 Density (1367.59648s) started
T02 >> 1463050102.66460609 Pseudo density (1128.37452s) started
T02 >> 1463050102.66703606 Calculate density matrix (1029.35356s) started
T02 << 1463050117.69496202 Calculate density matrix (1044.38149s) stopped
T02 >> 1463050117.69506311 Construct density (97.54782s) started
T02 << 1463050119.03491592 Construct density (98.88768s) stopped
T02 >> 1463050119.05119801 Symmetrize density (0.00639s) started
T02 << 1463050119.05127406 Symmetrize density (0.00647s) stopped
T02 << 1463050119.05354404 Pseudo density (1144.76346s) stopped
T02 >> 1463050119.05360889 Atomic density matrices (210.18416s) started
T02 << 1463050121.95113802 Atomic density matrices (213.08169s) stopped
T02 >> 1463050121.95117497 Multipole moments (0.65182s) started
T02 << 1463050121.96158910 Multipole moments (0.66224s) stopped
T02 >> 1463050121.96161509 Normalize (0.48061s) started
T02 << 1463050121.96898293 Normalize (0.48798s) stopped
T02 >> 1463050121.96903205 Mix (27.89975s) started
T02 << 1463050122.38010597 Mix (28.31082s) stopped
T02 << 1463050122.38016105 Density (1387.31205s) stopped
T02 >> 1463050122.38018608 Hamiltonian (3305.54345s) started
T02 >> 1463050122.38019991 vbar (1.83459s) started
T02 << 1463050122.39772511 vbar (1.85212s) stopped
T02 >> 1463050122.39781904 XC 3D grid (2020.20568s) started
T02 >> 1463050122.90254498 van der Waals (1954.01444s) started
T02 >> 1463050123.00356889 semilocal (394.56972s) started
T02 << 1463050128.47697496 semilocal (400.04312s) stopped
T02 >> 1463050128.54509711 redistribute (197.60527s) started
T02 << 1463050129.49860406 redistribute (198.55878s) stopped
T02 >> 1463050129.49864602 libvdwxc nonlocal (1348.88962s) started
T02 << 1463050147.80054593 libvdwxc nonlocal (1367.19152s) stopped
T02 >> 1463050147.80062604 redistribute (198.55881s) started
T02 << 1463050149.76716089 redistribute (200.52534s) stopped
T02 << 1463050149.76924992 van der Waals (1980.88114s) stopped
T02 << 1463050150.17841911 XC 3D grid (2047.98628s) stopped
T02 >> 1463050150.17845988 Poisson (443.53256s) started
T02 << 1463050154.58240604 Poisson (447.93651s) stopped
T02 >> 1463050154.58248401 Hartree integrate/restrict (26.93590s) started
T02 << 1463050154.61711407 Hartree integrate/restrict (26.97053s) stopped
T02 >> 1463050154.61717105 Hartree integrate/restrict (26.97057s) started
T02 << 1463050154.94858408 Hartree integrate/restrict (27.30198s) stopped
T02 >> 1463050154.94866610 Atomic (437.49332s) started
T02 >> 1463050154.95166612 XC Correction (0.00255s) started
T02 << 1463050154.95170403 XC Correction (0.00259s) stopped
T02 << 1463050162.39576411 Atomic (444.94041s) stopped
T02 >> 1463050162.39584208 Communicate (375.52177s) started
T02 << 1463050166.96559191 Communicate (380.09152s) stopped
T02 << 1463050166.96562195 Hamiltonian (3350.12888s) stopped
T02 >> 1463050166.96564293 LCAO eigensolver (5863.23259s) started
T02 >> 1463050166.96565390 Potential matrix (126.65460s) started
T02 << 1463050168.40668797 Potential matrix (128.09563s) stopped
T02 >> 1463050168.40675807 DistributedAtomicCorrection (64.45009s) started
T02 << 1463050169.14408112 DistributedAtomicCorrection (65.18741s) stopped
T02 >> 1463050169.14412498 Distribute overlap matrix (585.64726s) started
T02 >> 1463050169.14415693 blocked summation (385.75002s) started
T02 << 1463050173.62512589 blocked summation (390.23099s) stopped
T02 >> 1463050173.63458991 Scalapack redistribute (199.03992s) started
T02 << 1463050175.80635810 Scalapack redistribute (201.21169s) stopped
T02 << 1463050175.80644107 Distribute overlap matrix (592.30957s) stopped
T02 >> 1463050175.81087399 Blacs Orbital Layouts (4841.49560s) started
T02 >> 1463050175.81874394 General diagonalize (4815.29851s) started
T02 << 1463050230.50459599 General diagonalize (4869.98436s) stopped
T02 >> 1463050230.50464296 Redistribute coefs (0.36559s) started
T02 << 1463050230.50863004 Redistribute coefs (0.36958s) stopped
T02 >> 1463050230.50866795 Send coefs to domains (25.06901s) started
T02 << 1463050230.81107402 Send coefs to domains (25.37141s) stopped
T02 << 1463050230.81130695 Blacs Orbital Layouts (4896.49603s) stopped
T02 >> 1463050230.81134105 Calculate projections (244.55815s) started
T02 << 1463050233.61121988 Calculate projections (247.35803s) stopped
T02 << 1463050233.61156511 LCAO eigensolver (5929.87852s) stopped
T02 >> 1463050235.03838110 Density (1387.31206s) started
T02 >> 1463050235.03839493 Pseudo density (1144.76351s) started
T02 >> 1463050235.04018903 Calculate density matrix (1044.38156s) started
T02 << 1463050249.16907597 Calculate density matrix (1058.51045s) stopped
T02 >> 1463050249.16913605 Construct density (98.88774s) started
T02 << 1463050250.51229596 Construct density (100.23090s) stopped
T02 >> 1463050250.52642012 Symmetrize density (0.00649s) started
T02 << 1463050250.52647495 Symmetrize density (0.00654s) stopped
T02 << 1463050250.52844810 Pseudo density (1160.25356s) stopped
T02 >> 1463050250.52850509 Atomic density matrices (213.08172s) started
T02 << 1463050253.35788202 Atomic density matrices (215.91110s) stopped
T02 >> 1463050253.35791492 Multipole moments (0.66226s) started
T02 << 1463050253.36724496 Multipole moments (0.67159s) stopped
T02 >> 1463050253.36726904 Normalize (0.48801s) started
T02 << 1463050253.37305498 Normalize (0.49380s) stopped
T02 >> 1463050253.37313104 Mix (28.31088s) started
T02 << 1463050253.80443692 Mix (28.74218s) stopped
T02 << 1463050253.80448198 Density (1406.07816s) stopped
T02 >> 1463050253.80450511 Hamiltonian (3350.12890s) started
T02 >> 1463050253.80451894 vbar (1.85217s) started
T02 << 1463050253.82399607 vbar (1.87165s) stopped
T02 >> 1463050253.82410502 XC 3D grid (2047.98631s) started
T02 >> 1463050254.31187201 van der Waals (1980.88123s) started
T02 >> 1463050254.41459703 semilocal (400.04318s) started
T02 << 1463050259.85847998 semilocal (405.48707s) stopped
T02 >> 1463050259.93495607 redistribute (200.52546s) started
T02 << 1463050260.87188792 redistribute (201.46239s) stopped
T02 >> 1463050260.87192893 libvdwxc nonlocal (1367.19156s) started
T02 << 1463050279.19344401 libvdwxc nonlocal (1385.51308s) stopped
T02 >> 1463050279.19349098 redistribute (201.46243s) started
T02 << 1463050281.01499391 redistribute (203.28393s) stopped
T02 << 1463050281.01611495 van der Waals (2007.58547s) stopped
T02 << 1463050281.42995405 XC 3D grid (2075.59216s) stopped
T02 >> 1463050281.42999506 Poisson (447.93657s) started
T02 << 1463050285.79468393 Poisson (452.30126s) stopped
T02 >> 1463050285.79473710 Hartree integrate/restrict (27.30202s) started
T02 << 1463050285.83048296 Hartree integrate/restrict (27.33776s) stopped
T02 >> 1463050285.83063889 Hartree integrate/restrict (27.33787s) started
T02 << 1463050286.15577698 Hartree integrate/restrict (27.66301s) stopped
T02 >> 1463050286.15589499 Atomic (444.94044s) started
T02 >> 1463050286.15823388 XC Correction (0.00261s) started
T02 << 1463050286.15825200 XC Correction (0.00262s) stopped
T02 << 1463050293.35517406 Atomic (452.13972s) stopped
T02 >> 1463050293.35525298 Communicate (380.09154s) started
T02 << 1463050297.79402089 Communicate (384.53031s) stopped
T02 << 1463050297.79405403 Hamiltonian (3394.11844s) stopped
T02 >> 1463050297.79407811 LCAO eigensolver (5929.87853s) started
T02 >> 1463050297.79409099 Potential matrix (128.09567s) started
T02 << 1463050299.24178600 Potential matrix (129.54337s) stopped
T02 >> 1463050299.24185491 DistributedAtomicCorrection (65.18745s) started
T02 << 1463050299.98152995 DistributedAtomicCorrection (65.92712s) stopped
T02 >> 1463050299.98157406 Distribute overlap matrix (592.30959s) started
T02 >> 1463050299.98161101 blocked summation (390.23102s) started
T02 << 1463050304.50504494 blocked summation (394.75445s) stopped
T02 >> 1463050304.51427007 Scalapack redistribute (201.21175s) started
T02 << 1463050306.67495108 Scalapack redistribute (203.37243s) stopped
T02 << 1463050306.67502689 Distribute overlap matrix (599.00304s) stopped
T02 >> 1463050306.67912698 Blacs Orbital Layouts (4896.49605s) started
T02 >> 1463050306.68692207 General diagonalize (4869.98440s) started
T02 << 1463050361.90205598 General diagonalize (4925.19954s) stopped
T02 >> 1463050361.90209794 Redistribute coefs (0.36961s) started
T02 << 1463050361.90633106 Redistribute coefs (0.37384s) stopped
T02 >> 1463050361.90636992 Send coefs to domains (25.37145s) started
T02 << 1463050362.00911593 Send coefs to domains (25.47419s) stopped
T02 << 1463050362.00936389 Blacs Orbital Layouts (4951.82629s) stopped
T02 >> 1463050362.00939608 Calculate projections (247.35808s) started
T02 << 1463050364.80911303 Calculate projections (250.15780s) stopped
T02 << 1463050364.80942297 LCAO eigensolver (5996.89388s) stopped
T02 << 1463050366.24172902 SCF-cycle (10923.24927s) stopped
T02 >> 1463050370.41673398 Force calculation (1195.97757s) started
T02 >> 1463050370.41680098 LCAO forces (965.83194s) started
T02 >> 1463050370.41714907 Initial (0.00034s) started
T02 << 1463050370.41716003 Initial (0.00035s) stopped
T02 >> 1463050370.42360902 Get density matrix (517.68553s) started
T02 << 1463050379.57575011 Get density matrix (526.83767s) stopped
T02 >> 1463050379.57581711 Potential (136.24335s) started
T02 << 1463050389.34152293 Potential (146.00906s) stopped
T02 >> 1463050389.34158111 Get density matrix (526.83772s) started
T02 << 1463050417.31451797 Get density matrix (554.81066s) stopped
T02 >> 1463050417.31461096 Prepare TCI loop (32.16528s) started
T02 >> 1463050417.31517792 Get neighbors (30.16390s) started
T02 << 1463050419.31277394 Get neighbors (32.16150s) stopped
T02 >> 1463050419.31365490 broadcast dH (1.98893s) started
T02 << 1463050419.60925102 broadcast dH (2.28452s) stopped
T02 << 1463050419.60929298 Prepare TCI loop (34.45996s) stopped
T02 >> 1463050419.60931206 Not so complicated loop (89.34647s) started
T02 << 1463050425.83471489 Not so complicated loop (95.57187s) stopped
T02 >> 1463050425.95803595 Complicated loop (188.33473s) started
T02 << 1463050439.15611696 Complicated loop (201.53281s) stopped
T02 >> 1463050439.16579509 Wait for sum (0.00150s) started
T02 << 1463050439.16588211 Wait for sum (0.00159s) stopped
T02 << 1463050439.16589689 LCAO forces (1034.58104s) stopped
T02 << 1463050455.95622611 Force calculation (1281.51706s) stopped
T02 >> 1463050455.97333407 Initialization (1719.59514s) started
T02 << 1463050455.97350192 Initialization (1719.59530s) stopped
T02 >> 1463050455.97380996 Initialization (1719.59532s) started
T02 << 1463050455.97394609 Initialization (1719.59546s) stopped
T02 >> 1463050455.97408390 Initialization (1719.59547s) started
T02 << 1463050455.97421694 Initialization (1719.59560s) stopped
T02 >> 1463050476.29016495 Initialization (1719.59562s) started
T02 >> 1463050476.41162896 Basic WFS set positions (1.38983s) started
T02 >> 1463050476.41165304 Redistribute (0.00689s) started
T02 << 1463050476.41178799 Redistribute (0.00702s) stopped
T02 << 1463050476.51714301 Basic WFS set positions (1.49534s) stopped
T02 >> 1463050476.51717496 Basis functions set positions (29.02256s) started
T02 << 1463050478.60843992 Basis functions set positions (31.11382s) stopped
T02 >> 1463050478.60946488 TCI: Calculate S, T, P (273.06936s) started
T02 << 1463050497.33424306 TCI: Calculate S, T, P (291.79414s) stopped
T02 >> 1463050497.33432603 blocked summation (325.32443s) started
T02 << 1463050526.80524492 blocked summation (354.79535s) stopped
T02 >> 1463050526.81483293 Scalapack redistribute (74.41676s) started
T02 << 1463050532.20535398 Scalapack redistribute (79.80728s) stopped
T02 >> 1463050532.20638704 blocked summation (354.79538s) started
T02 << 1463050533.23465610 blocked summation (355.82365s) stopped
T02 >> 1463050533.24405003 Scalapack redistribute (79.80734s) started
T02 << 1463050533.53377390 Scalapack redistribute (80.09706s) stopped
T02 >> 1463050533.53561401 Redistribute (0.01999s) started
T02 << 1463050533.53634191 Redistribute (0.02072s) stopped
T02 >> 1463050535.31534410 Redistribute (0.02073s) started
T02 << 1463050535.31599498 Redistribute (0.02138s) stopped
T02 >> 1463050535.33389091 LCAO WFS Initialize (983.12729s) started
T02 >> 1463050535.33393192 Density initialize from wavefunctions (205.45111s) started
T02 >> 1463050535.33761001 Calculate density matrix (142.44540s) started
T02 << 1463050545.19497991 Calculate density matrix (152.30277s) stopped
T02 >> 1463050545.19504905 Construct density (18.70956s) started
T02 << 1463050546.52711606 Construct density (20.04163s) stopped
T02 >> 1463050546.54264808 Symmetrize density (0.00117s) started
T02 << 1463050546.54271889 Symmetrize density (0.00125s) stopped
T02 << 1463050549.79891109 Density initialize from wavefunctions (219.91608s) stopped
T02 >> 1463050549.79935193 Hamiltonian (776.69597s) started
T02 >> 1463050549.79937410 vbar (0.36442s) started
T02 << 1463050549.82679391 vbar (0.39184s) stopped
T02 >> 1463050549.82692504 XC 3D grid (414.10515s) started
T02 >> 1463050550.30091691 van der Waals (400.83861s) started
T02 >> 1463050550.40456605 semilocal (81.90112s) started
T02 << 1463050555.86141491 semilocal (87.35797s) stopped
T02 >> 1463050555.93076897 redistribute (39.64064s) started
T02 << 1463050556.84742188 redistribute (40.55729s) stopped
T02 >> 1463050556.84747505 libvdwxc nonlocal (276.66700s) started
T02 << 1463050575.17202711 libvdwxc nonlocal (294.99155s) stopped
T02 >> 1463050575.17210197 redistribute (40.55733s) started
T02 << 1463050576.97769499 redistribute (42.36292s) stopped
T02 << 1463050576.97944593 van der Waals (427.51714s) stopped
T02 << 1463050577.39393711 XC 3D grid (441.67216s) stopped
T02 >> 1463050577.39400101 Poisson (178.54957s) started
T02 << 1463050586.72442007 Poisson (187.87999s) stopped
T02 >> 1463050586.72449398 Hartree integrate/restrict (5.61202s) started
T02 << 1463050586.76361704 Hartree integrate/restrict (5.65115s) stopped
T02 >> 1463050586.76366711 Hartree integrate/restrict (5.65118s) started
T02 << 1463050587.08771706 Hartree integrate/restrict (5.97523s) stopped
T02 >> 1463050587.08780599 Atomic (107.71848s) started
T02 >> 1463050587.09113193 XC Correction (0.00056s) started
T02 << 1463050587.09116006 XC Correction (0.00059s) stopped
T02 << 1463050595.58609295 Atomic (116.21677s) stopped
T02 >> 1463050595.58629799 Communicate (70.31917s) started
T02 << 1463050600.12857389 Communicate (74.86144s) stopped
T02 << 1463050600.12859893 Hamiltonian (827.02522s) stopped
T02 << 1463050600.12861204 LCAO WFS Initialize (1047.92201s) stopped
T02 << 1463050600.14084196 Initialization (1843.44630s) stopped
T02 >> 1463050600.16896892 SCF-cycle (10923.24929s) started
T02 >> 1463050600.16901493 LCAO eigensolver (5996.89390s) started
T02 >> 1463050600.16902900 Potential matrix (129.54341s) started
T02 << 1463050601.60079288 Potential matrix (130.97517s) stopped
T02 >> 1463050601.60088110 DistributedAtomicCorrection (65.92716s) started
T02 << 1463050602.35185504 DistributedAtomicCorrection (66.67813s) stopped
T02 >> 1463050602.35190892 Distribute overlap matrix (599.00305s) started
T02 >> 1463050602.35194492 blocked summation (394.75449s) started
T02 << 1463050607.21804309 blocked summation (399.62058s) stopped
T02 >> 1463050607.22761011 Scalapack redistribute (203.37248s) started
T02 << 1463050609.16686106 Scalapack redistribute (205.31173s) stopped
T02 << 1463050609.16692305 Distribute overlap matrix (605.81806s) stopped
T02 >> 1463050609.17181492 Blacs Orbital Layouts (4951.82630s) started
T02 >> 1463050609.17983103 General diagonalize (4925.19957s) started
T02 << 1463050666.45160604 General diagonalize (4982.47135s) stopped
T02 >> 1463050666.45166206 Redistribute coefs (0.37387s) started
T02 << 1463050666.45660400 Redistribute coefs (0.37881s) stopped
T02 >> 1463050666.45665407 Send coefs to domains (25.47426s) started
T02 << 1463050666.66373897 Send coefs to domains (25.68135s) stopped
T02 << 1463050666.66398096 Blacs Orbital Layouts (5009.31847s) stopped
T02 >> 1463050666.66401196 Calculate projections (250.15785s) started
T02 << 1463050669.46228194 Calculate projections (252.95612s) stopped
T02 << 1463050669.46249604 LCAO eigensolver (6066.18738s) stopped
T02 >> 1463050670.89847493 Density (1406.07817s) started
T02 >> 1463050670.89850712 Pseudo density (1160.25361s) started
T02 >> 1463050670.90163398 Calculate density matrix (1058.51049s) started
T02 << 1463050684.99608397 Calculate density matrix (1072.60494s) stopped
T02 >> 1463050684.99615407 Construct density (100.23095s) started
T02 << 1463050686.33659792 Construct density (101.57139s) stopped
T02 >> 1463050686.35067511 Symmetrize density (0.00656s) started
T02 << 1463050686.35075903 Symmetrize density (0.00665s) stopped
T02 << 1463050686.35261512 Pseudo density (1175.70772s) stopped
T02 >> 1463050686.35268688 Atomic density matrices (215.91113s) started
T02 << 1463050689.27753091 Atomic density matrices (218.83597s) stopped
T02 >> 1463050689.27756906 Multipole moments (0.67160s) started
T02 << 1463050689.28749299 Multipole moments (0.68153s) stopped
T02 >> 1463050689.28751707 Normalize (0.49386s) started
T02 << 1463050689.29338098 Normalize (0.49972s) stopped
T02 >> 1463050689.29344106 Mix (28.74223s) started
T02 << 1463050689.64815092 Mix (29.09694s) stopped
T02 << 1463050689.64820695 Density (1424.82791s) stopped
T02 >> 1463050689.64823508 Hamiltonian (3394.11846s) started
T02 >> 1463050689.64825010 vbar (1.87171s) started
T02 << 1463050689.67033911 vbar (1.89380s) stopped
T02 >> 1463050689.67048812 XC 3D grid (2075.59219s) started
T02 >> 1463050690.13738203 van der Waals (2007.58553s) started
T02 >> 1463050690.24191189 semilocal (405.48718s) started
T02 << 1463050695.65894198 semilocal (410.90421s) stopped
T02 >> 1463050695.72981811 redistribute (203.28397s) started
T02 << 1463050696.69337392 redistribute (204.24752s) stopped
T02 >> 1463050696.69342494 libvdwxc nonlocal (1385.51311s) started
T02 << 1463050715.28725410 libvdwxc nonlocal (1404.10694s) stopped
T02 >> 1463050715.28732991 redistribute (204.24756s) started
T02 << 1463050716.89207006 redistribute (205.85230s) stopped
T02 << 1463050716.89355397 van der Waals (2034.34170s) stopped
T02 << 1463050717.29413509 XC 3D grid (2103.21584s) stopped
T02 >> 1463050717.29418302 Poisson (452.30130s) started
T02 << 1463050723.10604000 Poisson (458.11316s) stopped
T02 >> 1463050723.10615396 Hartree integrate/restrict (27.66306s) started
T02 << 1463050723.14444399 Hartree integrate/restrict (27.70135s) stopped
T02 >> 1463050723.14449406 Hartree integrate/restrict (27.70139s) started
T02 << 1463050723.47248197 Hartree integrate/restrict (28.02937s) stopped
T02 >> 1463050723.47256899 Atomic (452.13974s) started
T02 >> 1463050723.47549200 XC Correction (0.00264s) started
T02 << 1463050723.47552109 XC Correction (0.00267s) stopped
T02 << 1463050731.78774810 Atomic (460.45492s) stopped
T02 >> 1463050731.78785896 Communicate (384.53033s) started
T02 << 1463050735.90337205 Communicate (388.64585s) stopped
T02 << 1463050735.90339804 Hamiltonian (3440.37362s) stopped
T02 >> 1463050735.90341997 LCAO eigensolver (6066.18740s) started
T02 >> 1463050735.90343189 Potential matrix (130.97522s) started
T02 << 1463050737.34703302 Potential matrix (132.41882s) stopped
T02 >> 1463050737.34712100 DistributedAtomicCorrection (66.67818s) started
T02 << 1463050738.09991598 DistributedAtomicCorrection (67.43097s) stopped
T02 >> 1463050738.09996891 Distribute overlap matrix (605.81808s) started
T02 >> 1463050738.10000896 blocked summation (399.62062s) started
T02 << 1463050742.76762795 blocked summation (404.28824s) stopped
T02 >> 1463050742.77827191 Scalapack redistribute (205.31177s) started
T02 << 1463050744.77840304 Scalapack redistribute (207.31190s) stopped
T02 << 1463050744.77852011 Distribute overlap matrix (612.49663s) stopped
T02 >> 1463050744.78359890 Blacs Orbital Layouts (5009.31849s) started
T02 >> 1463050744.79174399 General diagonalize (4982.47139s) started
T02 << 1463050797.75980806 General diagonalize (5035.43945s) stopped
T02 >> 1463050797.75985909 Redistribute coefs (0.37885s) started
T02 << 1463050797.76433802 Redistribute coefs (0.38333s) stopped
T02 >> 1463050797.76439309 Send coefs to domains (25.68140s) started
T02 << 1463050797.86351895 Send coefs to domains (25.78052s) stopped
T02 << 1463050797.86374688 Blacs Orbital Layouts (5062.39864s) stopped
T02 >> 1463050797.86378598 Calculate projections (252.95618s) started
T02 << 1463050800.66124010 Calculate projections (255.75363s) stopped
T02 << 1463050800.66160798 LCAO eigensolver (6130.94558s) stopped
T02 >> 1463050802.08934212 Density (1424.82792s) started
T02 >> 1463050802.08935809 Pseudo density (1175.70778s) started
T02 >> 1463050802.09200501 Calculate density matrix (1072.60499s) started
T02 << 1463050816.05892801 Calculate density matrix (1086.57191s) stopped
T02 >> 1463050816.05899811 Construct density (101.57146s) started
T02 << 1463050817.39379597 Construct density (102.90626s) stopped
T02 >> 1463050817.40751290 Symmetrize density (0.00666s) started
T02 << 1463050817.40759301 Symmetrize density (0.00675s) stopped
T02 << 1463050817.40947509 Pseudo density (1191.02789s) stopped
T02 >> 1463050817.40954089 Atomic density matrices (218.83600s) started
T02 << 1463050820.33118510 Atomic density matrices (221.75764s) stopped
T02 >> 1463050820.33122396 Multipole moments (0.68154s) started
T02 << 1463050820.34363794 Multipole moments (0.69396s) stopped
T02 >> 1463050820.34366608 Normalize (0.49977s) started
T02 << 1463050820.34947991 Normalize (0.50558s) stopped
T02 >> 1463050820.34956002 Mix (29.09699s) started
T02 << 1463050820.68762589 Mix (29.43506s) stopped
T02 << 1463050820.68770289 Density (1443.42628s) stopped
T02 >> 1463050820.68773508 Hamiltonian (3440.37363s) started
T02 >> 1463050820.68775296 vbar (1.89389s) started
T02 << 1463050820.71103096 vbar (1.91716s) stopped
T02 >> 1463050820.71111894 XC 3D grid (2103.21588s) started
T02 >> 1463050821.18919206 van der Waals (2034.34175s) started
T02 >> 1463050821.29480505 semilocal (410.90428s) started
T02 << 1463050826.69214797 semilocal (416.30163s) stopped
T02 >> 1463050826.76297903 redistribute (205.85236s) started
T02 << 1463050827.73272705 redistribute (206.82210s) stopped
T02 >> 1463050827.73277712 libvdwxc nonlocal (1404.10700s) started
T02 << 1463050846.28422904 libvdwxc nonlocal (1422.65845s) stopped
T02 >> 1463050846.28430200 redistribute (206.82214s) started
T02 << 1463050848.09584188 redistribute (208.63368s) stopped
T02 << 1463050848.09743690 van der Waals (2061.25000s) stopped
T02 << 1463050848.50626612 XC 3D grid (2131.01103s) stopped
T02 >> 1463050848.50631595 Poisson (458.11325s) started
T02 << 1463050854.36460090 Poisson (463.97153s) stopped
T02 >> 1463050854.36468101 Hartree integrate/restrict (28.02941s) started
T02 << 1463050854.40285492 Hartree integrate/restrict (28.06759s) stopped
T02 >> 1463050854.40290499 Hartree integrate/restrict (28.06762s) started
T02 << 1463050854.72983193 Hartree integrate/restrict (28.39454s) stopped
T02 >> 1463050854.72991896 Atomic (460.45495s) started
T02 >> 1463050854.73258400 XC Correction (0.00268s) started
T02 << 1463050854.73261189 XC Correction (0.00271s) stopped
T02 << 1463050862.54934192 Atomic (468.27437s) stopped
T02 >> 1463050862.54943490 Communicate (388.64586s) started
T02 << 1463050867.18006802 Communicate (393.27650s) stopped
T02 << 1463050867.18009305 Hamiltonian (3486.86599s) stopped
T02 >> 1463050867.18011498 LCAO eigensolver (6130.94560s) started
T02 >> 1463050867.18012691 Potential matrix (132.41887s) started
T02 << 1463050868.61532903 Potential matrix (133.85407s) stopped
T02 >> 1463050868.61541605 DistributedAtomicCorrection (67.43102s) started
T02 << 1463050869.36891103 DistributedAtomicCorrection (68.18451s) stopped
T02 >> 1463050869.36896396 Distribute overlap matrix (612.49664s) started
T02 >> 1463050869.36900401 blocked summation (404.28829s) started
T02 << 1463050874.00814199 blocked summation (408.92742s) stopped
T02 >> 1463050874.01856804 Scalapack redistribute (207.31197s) started
T02 << 1463050876.02950406 Scalapack redistribute (209.32291s) stopped
T02 << 1463050876.02963090 Distribute overlap matrix (619.15731s) stopped
T02 >> 1463050876.03421211 Blacs Orbital Layouts (5062.39866s) started
T02 >> 1463050876.04252195 General diagonalize (5035.43950s) started
T02 << 1463050931.70517993 General diagonalize (5091.10215s) stopped
T02 >> 1463050931.70523310 Redistribute coefs (0.38336s) started
T02 << 1463050931.70952010 Redistribute coefs (0.38765s) stopped
T02 >> 1463050931.70956612 Send coefs to domains (25.78057s) started
T02 << 1463050931.79327202 Send coefs to domains (25.86428s) stopped
T02 << 1463050931.79350090 Blacs Orbital Layouts (5118.15795s) stopped
T02 >> 1463050931.79353189 Calculate projections (255.75369s) started
T02 << 1463050934.59166002 Calculate projections (258.55182s) stopped
T02 << 1463050934.59203005 LCAO eigensolver (6198.35752s) stopped
T02 >> 1463050936.02644491 Density (1443.42629s) started
T02 >> 1463050936.02646089 Pseudo density (1191.02795s) started
T02 >> 1463050936.02914810 Calculate density matrix (1086.57196s) started
T02 << 1463050949.93590689 Calculate density matrix (1100.47872s) stopped
T02 >> 1463050949.93596792 Construct density (102.90632s) started
T02 << 1463050951.27667809 Construct density (104.24703s) stopped
T02 >> 1463050951.29098797 Symmetrize density (0.00676s) started
T02 << 1463050951.29105902 Symmetrize density (0.00683s) stopped
T02 << 1463050951.29291391 Pseudo density (1206.29440s) stopped
T02 >> 1463050951.29297709 Atomic density matrices (221.75767s) started
T02 << 1463050954.14515090 Atomic density matrices (224.60985s) stopped
T02 >> 1463050954.14519000 Multipole moments (0.69398s) started
T02 << 1463050954.15522909 Multipole moments (0.70402s) stopped
T02 >> 1463050954.15525389 Normalize (0.50564s) started
T02 << 1463050954.16112399 Normalize (0.51151s) stopped
T02 >> 1463050954.16118407 Mix (29.43513s) started
T02 << 1463050954.62912512 Mix (29.90308s) stopped
T02 << 1463050954.62917590 Density (1462.02902s) stopped
T02 >> 1463050954.62919998 Hamiltonian (3486.86600s) started
T02 >> 1463050954.62921405 vbar (1.91721s) started
T02 << 1463050954.64574289 vbar (1.93374s) stopped
T02 >> 1463050954.64583707 XC 3D grid (2131.01106s) started
T02 >> 1463050955.11738896 van der Waals (2061.25005s) started
T02 >> 1463050955.22337103 semilocal (416.30176s) started
T02 << 1463050960.64303994 semilocal (421.72143s) stopped
T02 >> 1463050960.71290994 redistribute (208.63374s) started
T02 << 1463050961.66015005 redistribute (209.58098s) stopped
T02 >> 1463050961.66019297 libvdwxc nonlocal (1422.65850s) started
T02 << 1463050979.85258508 libvdwxc nonlocal (1440.85090s) stopped
T02 >> 1463050979.85265994 redistribute (209.58101s) started
T02 << 1463050981.77498698 redistribute (211.50334s) stopped
T02 << 1463050981.77633095 van der Waals (2087.90899s) stopped
T02 << 1463050982.33091402 XC 3D grid (2158.69614s) stopped
T02 >> 1463050982.33095598 Poisson (463.97159s) started
T02 << 1463050988.18055892 Poisson (469.82120s) stopped
T02 >> 1463050988.18064594 Hartree integrate/restrict (28.39459s) started
T02 << 1463050988.21625400 Hartree integrate/restrict (28.43019s) stopped
T02 >> 1463050988.21634007 Hartree integrate/restrict (28.43025s) started
T02 << 1463050988.54808402 Hartree integrate/restrict (28.76199s) stopped
T02 >> 1463050988.54816389 Atomic (468.27440s) started
T02 >> 1463050988.55048203 XC Correction (0.00272s) started
T02 << 1463050988.55050206 XC Correction (0.00274s) stopped
T02 << 1463050995.98815489 Atomic (475.71439s) stopped
T02 >> 1463050995.98823190 Communicate (393.27651s) started
T02 << 1463051001.02103591 Communicate (398.30932s) stopped
T02 << 1463051001.02106690 Hamiltonian (3533.25787s) stopped
T02 >> 1463051001.02108788 LCAO eigensolver (6198.35754s) started
T02 >> 1463051001.02110004 Potential matrix (133.85412s) started
T02 << 1463051002.46009898 Potential matrix (135.29312s) stopped
T02 >> 1463051002.46016908 DistributedAtomicCorrection (68.18455s) started
T02 << 1463051003.19328308 DistributedAtomicCorrection (68.91767s) stopped
T02 >> 1463051003.19332695 Distribute overlap matrix (619.15732s) started
T02 >> 1463051003.19336200 blocked summation (408.92746s) started
T02 << 1463051007.73433399 blocked summation (413.46844s) stopped
T02 >> 1463051007.74375796 Scalapack redistribute (209.32298s) started
T02 << 1463051009.85563707 Scalapack redistribute (211.43486s) stopped
T02 << 1463051009.85572791 Distribute overlap matrix (625.81972s) stopped
T02 >> 1463051009.85968089 Blacs Orbital Layouts (5118.15797s) started
T02 >> 1463051009.86733699 General diagonalize (5091.10220s) started
T02 << 1463051065.07374001 General diagonalize (5146.30860s) stopped
T02 >> 1463051065.07379198 Redistribute coefs (0.38769s) started
T02 << 1463051065.07837296 Redistribute coefs (0.39227s) stopped
T02 >> 1463051065.07842112 Send coefs to domains (25.86432s) started
T02 << 1463051065.22539806 Send coefs to domains (26.01130s) stopped
T02 << 1463051065.22566795 Blacs Orbital Layouts (5173.52396s) stopped
T02 >> 1463051065.22570896 Calculate projections (258.55188s) started
T02 << 1463051068.02697301 Calculate projections (261.35314s) stopped
T02 << 1463051068.02739906 LCAO eigensolver (6265.36385s) stopped
T02 >> 1463051069.45862603 Density (1462.02904s) started
T02 >> 1463051069.45864701 Pseudo density (1206.29445s) started
T02 >> 1463051069.46142507 Calculate density matrix (1100.47876s) started
T02 << 1463051083.41272998 Calculate density matrix (1114.43006s) stopped
T02 >> 1463051083.41280603 Construct density (104.24709s) started
T02 << 1463051084.75000906 Construct density (105.58429s) stopped
T02 >> 1463051084.76379395 Symmetrize density (0.00685s) started
T02 << 1463051084.76386404 Symmetrize density (0.00692s) stopped
T02 << 1463051084.76586294 Pseudo density (1221.60167s) stopped
T02 >> 1463051084.76593208 Atomic density matrices (224.60988s) started
T02 << 1463051087.66574788 Atomic density matrices (227.50969s) stopped
T02 >> 1463051087.66578507 Multipole moments (0.70404s) started
T02 << 1463051087.67567897 Multipole moments (0.71393s) stopped
T02 >> 1463051087.67570305 Normalize (0.51155s) started
T02 << 1463051087.68159294 Normalize (0.51744s) stopped
T02 >> 1463051087.68168306 Mix (29.90312s) started
T02 << 1463051088.06353807 Mix (30.28498s) stopped
T02 << 1463051088.06358600 Density (1480.63400s) stopped
T02 >> 1463051088.06361604 Hamiltonian (3533.25788s) started
T02 >> 1463051088.06363201 vbar (1.93380s) started
T02 << 1463051088.08927488 vbar (1.95944s) stopped
T02 >> 1463051088.08939695 XC 3D grid (2158.69617s) started
T02 >> 1463051088.56212711 van der Waals (2087.90903s) started
T02 >> 1463051088.66556001 semilocal (421.72151s) started
T02 << 1463051094.07798600 semilocal (427.13394s) stopped
T02 >> 1463051094.14637589 redistribute (211.50338s) started
T02 << 1463051095.11653590 redistribute (212.47354s) stopped
T02 >> 1463051095.11658692 libvdwxc nonlocal (1440.85094s) started
T02 << 1463051114.03919697 libvdwxc nonlocal (1459.77355s) stopped
T02 >> 1463051114.03924799 redistribute (212.47358s) started
T02 << 1463051115.65181994 redistribute (214.08615s) stopped
T02 << 1463051115.65314794 van der Waals (2115.00005s) stopped
T02 << 1463051116.06177306 XC 3D grid (2186.66855s) stopped
T02 >> 1463051116.06182909 Poisson (469.82126s) started
T02 << 1463051120.46084309 Poisson (474.22028s) stopped
T02 >> 1463051120.46092391 Hartree integrate/restrict (28.76203s) started
T02 << 1463051120.50258088 Hartree integrate/restrict (28.80368s) stopped
T02 >> 1463051120.50262809 Hartree integrate/restrict (28.80371s) started
T02 << 1463051120.82551503 Hartree integrate/restrict (29.12660s) stopped
T02 >> 1463051120.82559896 Atomic (475.71441s) started
T02 >> 1463051120.82822609 XC Correction (0.00276s) started
T02 << 1463051120.82825589 XC Correction (0.00278s) stopped
T02 << 1463051128.14903498 Atomic (483.03785s) stopped
T02 >> 1463051128.14915395 Communicate (398.30934s) started
T02 << 1463051132.69781303 Communicate (402.85800s) stopped
T02 << 1463051132.69784808 Hamiltonian (3577.89211s) stopped
T02 >> 1463051132.69787312 LCAO eigensolver (6265.36387s) started
T02 >> 1463051132.69788599 Potential matrix (135.29316s) started
T02 << 1463051134.13361812 Potential matrix (136.72890s) stopped
T02 >> 1463051134.13372302 DistributedAtomicCorrection (68.91771s) started
T02 << 1463051134.88380790 DistributedAtomicCorrection (69.66779s) stopped
T02 >> 1463051134.88386011 Distribute overlap matrix (625.81973s) started
T02 >> 1463051134.88390303 blocked summation (413.46847s) started
T02 << 1463051139.37408090 blocked summation (417.95865s) stopped
T02 >> 1463051139.38402390 Scalapack redistribute (211.43491s) started
T02 << 1463051141.59630489 Scalapack redistribute (213.64719s) stopped
T02 << 1463051141.59640002 Distribute overlap matrix (632.53227s) stopped
T02 >> 1463051141.60113907 Blacs Orbital Layouts (5173.52398s) started
T02 >> 1463051141.60890889 General diagonalize (5146.30864s) started
T02 << 1463051193.85181499 General diagonalize (5198.55155s) stopped
T02 >> 1463051193.85185909 Redistribute coefs (0.39230s) started
T02 << 1463051193.85578394 Redistribute coefs (0.39623s) stopped
T02 >> 1463051193.85584593 Send coefs to domains (26.01134s) started
T02 << 1463051193.96336198 Send coefs to domains (26.11886s) stopped
T02 << 1463051193.96370792 Blacs Orbital Layouts (5225.88654s) stopped
T02 >> 1463051193.96374011 Calculate projections (261.35321s) started
T02 << 1463051196.76350093 Calculate projections (264.15297s) stopped
T02 << 1463051196.76392698 LCAO eigensolver (6329.42992s) stopped
T02 >> 1463051198.20001101 Density (1480.63401s) started
T02 >> 1463051198.20002604 Pseudo density (1221.60172s) started
T02 >> 1463051198.20315909 Calculate density matrix (1114.43010s) started
T02 << 1463051212.15527892 Calculate density matrix (1128.38222s) stopped
T02 >> 1463051212.15539789 Construct density (105.58435s) started
T02 << 1463051213.49258995 Construct density (106.92154s) stopped
T02 >> 1463051213.50855088 Symmetrize density (0.00694s) started
T02 << 1463051213.50860906 Symmetrize density (0.00700s) stopped
T02 << 1463051213.51088190 Pseudo density (1236.91258s) stopped
T02 >> 1463051213.51093507 Atomic density matrices (227.50972s) started
T02 << 1463051216.34116411 Atomic density matrices (230.33995s) stopped
T02 >> 1463051216.34119701 Multipole moments (0.71394s) started
T02 << 1463051216.35072803 Multipole moments (0.72348s) stopped
T02 >> 1463051216.35075212 Normalize (0.51752s) started
T02 << 1463051216.35721207 Normalize (0.52398s) stopped
T02 >> 1463051216.35724902 Mix (30.28503s) started
T02 << 1463051216.77797890 Mix (30.70576s) stopped
T02 << 1463051216.77800989 Density (1499.21201s) stopped
T02 >> 1463051216.77803302 Hamiltonian (3577.89212s) started
T02 >> 1463051216.77804804 vbar (1.95951s) started
T02 << 1463051216.79782009 vbar (1.97928s) stopped
T02 >> 1463051216.79790306 XC 3D grid (2186.66859s) started
T02 >> 1463051217.29904294 van der Waals (2115.00010s) started
T02 >> 1463051217.40426612 semilocal (427.13402s) started
T02 << 1463051222.86067390 semilocal (432.59043s) stopped
T02 >> 1463051222.92822409 redistribute (214.08620s) started
T02 << 1463051223.82818508 redistribute (214.98616s) stopped
T02 >> 1463051223.82822990 libvdwxc nonlocal (1459.77359s) started
T02 << 1463051242.22865605 libvdwxc nonlocal (1478.17402s) stopped
T02 >> 1463051242.22872210 redistribute (214.98619s) started
T02 << 1463051244.19541907 redistribute (216.95289s) stopped
T02 << 1463051244.19675589 van der Waals (2141.89782s) stopped
T02 << 1463051244.60602593 XC 3D grid (2214.47672s) stopped
T02 >> 1463051244.60608697 Poisson (474.22034s) started
T02 << 1463051249.00986099 Poisson (478.62411s) stopped
T02 >> 1463051249.00996399 Hartree integrate/restrict (29.12664s) started
T02 << 1463051249.04545212 Hartree integrate/restrict (29.16213s) stopped
T02 >> 1463051249.04550004 Hartree integrate/restrict (29.16216s) started
T02 << 1463051249.40635109 Hartree integrate/restrict (29.52301s) stopped
T02 >> 1463051249.40642810 Atomic (483.03788s) started
T02 >> 1463051249.40879107 XC Correction (0.00280s) started
T02 << 1463051249.40880990 XC Correction (0.00282s) stopped
T02 << 1463051256.73685789 Atomic (490.36831s) stopped
T02 >> 1463051256.73695302 Communicate (402.85802s) started
T02 << 1463051261.22716689 Communicate (407.34823s) stopped
T02 << 1463051261.22719312 Hamiltonian (3622.34128s) stopped
T02 >> 1463051261.22721291 LCAO eigensolver (6329.42994s) started
T02 >> 1463051261.22722507 Potential matrix (136.72896s) started
T02 << 1463051262.67084694 Potential matrix (138.17258s) stopped
T02 >> 1463051262.67091489 DistributedAtomicCorrection (69.66783s) started
T02 << 1463051263.39921498 DistributedAtomicCorrection (70.39613s) stopped
T02 >> 1463051263.39928603 Distribute overlap matrix (632.53229s) started
T02 >> 1463051263.39930797 blocked summation (417.95868s) started
T02 << 1463051267.91278601 blocked summation (422.47216s) stopped
T02 >> 1463051267.92247701 Scalapack redistribute (213.64726s) started
T02 << 1463051270.01913810 Scalapack redistribute (215.74392s) stopped
T02 << 1463051270.01921701 Distribute overlap matrix (639.15222s) stopped
T02 >> 1463051270.02321696 Blacs Orbital Layouts (5225.88656s) started
T02 >> 1463051270.03081608 General diagonalize (5198.55158s) started
T02 << 1463051325.16311193 General diagonalize (5253.68388s) stopped
T02 >> 1463051325.16315508 Redistribute coefs (0.39628s) started
T02 << 1463051325.16652608 Redistribute coefs (0.39965s) stopped
T02 >> 1463051325.16659498 Send coefs to domains (26.11893s) started
T02 << 1463051325.41149211 Send coefs to domains (26.36383s) stopped
T02 << 1463051325.41175699 Blacs Orbital Layouts (5281.27510s) stopped
T02 >> 1463051325.41179395 Calculate projections (264.15302s) started
T02 << 1463051328.21471596 Calculate projections (266.95594s) stopped
T02 << 1463051328.21502995 LCAO eigensolver (6396.41776s) stopped
T02 << 1463051329.64507294 SCF-cycle (11652.72539s) stopped
T02 >> 1463051333.79573989 Force calculation (1281.51709s) started
T02 >> 1463051333.79580593 LCAO forces (1034.58105s) started
T02 >> 1463051333.79616499 Initial (0.00036s) started
T02 << 1463051333.79617500 Initial (0.00037s) stopped
T02 >> 1463051333.80280399 Get density matrix (554.81072s) started
T02 << 1463051342.96270299 Get density matrix (563.97061s) stopped
T02 >> 1463051342.96274495 Potential (146.00910s) started
T02 << 1463051352.73445201 Potential (155.78081s) stopped
T02 >> 1463051352.73450708 Get density matrix (563.97065s) started
T02 << 1463051380.60351300 Get density matrix (591.83965s) stopped
T02 >> 1463051380.60358405 Prepare TCI loop (34.45997s) started
T02 >> 1463051380.60410190 Get neighbors (32.16155s) started
T02 << 1463051382.60271311 Get neighbors (34.16016s) stopped
T02 >> 1463051382.60327005 broadcast dH (2.28455s) started
T02 << 1463051383.01474500 broadcast dH (2.69602s) stopped
T02 << 1463051383.01478696 Prepare TCI loop (36.87117s) stopped
T02 >> 1463051383.01480603 Not so complicated loop (95.57190s) started
T02 << 1463051389.24160004 Not so complicated loop (101.79870s) stopped
T02 >> 1463051389.36259604 Complicated loop (201.53285s) started
T02 << 1463051402.54397988 Complicated loop (214.71423s) stopped
T02 >> 1463051402.55373001 Wait for sum (0.00160s) started
T02 << 1463051402.55381298 Wait for sum (0.00169s) stopped
T02 << 1463051402.55382895 LCAO forces (1103.33907s) stopped
T02 << 1463051419.27661490 Force calculation (1366.99796s) stopped
T02 >> 1463051419.29351997 Initialization (1843.44632s) started
T02 << 1463051419.29369593 Initialization (1843.44649s) stopped
T02 >> 1463051419.29393196 Initialization (1843.44651s) started
T02 << 1463051419.29406810 Initialization (1843.44664s) stopped
T02 >> 1463051419.29420400 Initialization (1843.44666s) started
T02 << 1463051419.29433799 Initialization (1843.44679s) stopped
T02 >> 1463051439.68577099 Initialization (1843.44681s) started
T02 >> 1463051439.74882793 Basic WFS set positions (1.49537s) started
T02 >> 1463051439.74885106 Redistribute (0.00704s) started
T02 << 1463051439.74898005 Redistribute (0.00716s) stopped
T02 << 1463051439.85633612 Basic WFS set positions (1.60287s) stopped
T02 >> 1463051439.85636401 Basis functions set positions (31.11385s) started
T02 << 1463051441.98356390 Basis functions set positions (33.24105s) stopped
T02 >> 1463051441.98424006 TCI: Calculate S, T, P (291.79417s) started
T02 << 1463051460.77640200 TCI: Calculate S, T, P (310.58634s) stopped
T02 >> 1463051460.77648902 blocked summation (355.82368s) started
T02 << 1463051491.01571012 blocked summation (386.06290s) stopped
T02 >> 1463051491.02561498 Scalapack redistribute (80.09711s) started
T02 << 1463051495.32010889 Scalapack redistribute (84.39160s) stopped
T02 >> 1463051495.32112408 blocked summation (386.06294s) started
T02 << 1463051496.36368990 blocked summation (387.10550s) stopped
T02 >> 1463051496.37314105 Scalapack redistribute (84.39166s) started
T02 << 1463051496.74756289 Scalapack redistribute (84.76608s) stopped
T02 >> 1463051496.74959207 Redistribute (0.02140s) started
T02 << 1463051496.75031996 Redistribute (0.02213s) stopped
T02 >> 1463051498.48196197 Redistribute (0.02215s) started
T02 << 1463051498.48261189 Redistribute (0.02280s) stopped
T02 >> 1463051498.50283909 LCAO WFS Initialize (1047.92202s) started
T02 >> 1463051498.50288796 Density initialize from wavefunctions (219.91615s) started
T02 >> 1463051498.50740099 Calculate density matrix (152.30282s) started
T02 << 1463051508.34261107 Calculate density matrix (162.13803s) stopped
T02 >> 1463051508.34268093 Construct density (20.04168s) started
T02 << 1463051509.68156004 Construct density (21.38056s) stopped
T02 >> 1463051509.69597006 Symmetrize density (0.00126s) started
T02 << 1463051509.69603801 Symmetrize density (0.00133s) stopped
T02 << 1463051512.93346190 Density initialize from wavefunctions (234.34672s) stopped
T02 >> 1463051512.93382311 Hamiltonian (827.02523s) started
T02 >> 1463051512.93384194 vbar (0.39193s) started
T02 << 1463051512.95417809 vbar (0.41226s) stopped
T02 >> 1463051512.95428896 XC 3D grid (441.67221s) started
T02 >> 1463051513.43342805 van der Waals (427.51721s) started
T02 >> 1463051513.54811597 semilocal (87.35804s) started
T02 << 1463051519.03358889 semilocal (92.84351s) stopped
T02 >> 1463051519.10221291 redistribute (42.36300s) started
T02 << 1463051519.98879099 redistribute (43.24957s) stopped
T02 >> 1463051519.98884296 libvdwxc nonlocal (294.99160s) started
T02 << 1463051538.86791492 libvdwxc nonlocal (313.87068s) stopped
T02 >> 1463051538.86796188 redistribute (43.24961s) started
T02 << 1463051540.42134190 redistribute (44.80299s) stopped
T02 << 1463051540.42285109 van der Waals (454.50663s) stopped
T02 << 1463051540.83520603 XC 3D grid (469.55313s) stopped
T02 >> 1463051540.83525205 Poisson (187.88005s) started
T02 << 1463051551.62807298 Poisson (198.67287s) stopped
T02 >> 1463051551.62816596 Hartree integrate/restrict (5.97527s) started
T02 << 1463051551.67100000 Hartree integrate/restrict (6.01810s) stopped
T02 >> 1463051551.67104793 Hartree integrate/restrict (6.01813s) started
T02 << 1463051551.99978995 Hartree integrate/restrict (6.34687s) stopped
T02 >> 1463051551.99987698 Atomic (116.21679s) started
T02 >> 1463051552.00331998 XC Correction (0.00060s) started
T02 << 1463051552.00335002 XC Correction (0.00063s) stopped
T02 << 1463051560.72745705 Atomic (124.94437s) stopped
T02 >> 1463051560.72766900 Communicate (74.86146s) started
T02 << 1463051565.38481593 Communicate (79.51860s) stopped
T02 << 1463051565.38485098 Hamiltonian (879.47626s) stopped
T02 << 1463051565.38486505 LCAO WFS Initialize (1114.80405s) stopped
T02 << 1463051565.39756894 Initialization (1969.15861s) stopped
T02 >> 1463051565.42602706 SCF-cycle (11652.72541s) started
T02 >> 1463051565.42607403 LCAO eigensolver (6396.41777s) started
T02 >> 1463051565.42608690 Potential matrix (138.17262s) started
T02 << 1463051566.85992408 Potential matrix (139.60646s) stopped
T02 >> 1463051566.86001205 DistributedAtomicCorrection (70.39617s) started
T02 << 1463051567.62441111 DistributedAtomicCorrection (71.16057s) stopped
T02 >> 1463051567.62446404 Distribute overlap matrix (639.15223s) started
T02 >> 1463051567.62450790 blocked summation (422.47219s) started
T02 << 1463051572.49684095 blocked summation (427.34453s) stopped
T02 >> 1463051572.50670910 Scalapack redistribute (215.74397s) started
T02 << 1463051574.53800702 Scalapack redistribute (217.77527s) stopped
T02 << 1463051574.53806305 Distribute overlap matrix (646.06583s) stopped
T02 >> 1463051574.54248595 Blacs Orbital Layouts (5281.27512s) started
T02 >> 1463051574.55094600 General diagonalize (5253.68391s) started
T02 << 1463051629.07329106 General diagonalize (5308.20626s) stopped
T02 >> 1463051629.07334495 Redistribute coefs (0.39971s) started
T02 << 1463051629.07746911 Redistribute coefs (0.40383s) stopped
T02 >> 1463051629.07751894 Send coefs to domains (26.36387s) started
T02 << 1463051629.43255591 Send coefs to domains (26.71891s) stopped
T02 << 1463051629.43302894 Blacs Orbital Layouts (5336.16567s) stopped
T02 >> 1463051629.43306494 Calculate projections (266.95599s) started
T02 << 1463051632.23117089 Calculate projections (269.75410s) stopped
T02 << 1463051632.23156190 LCAO eigensolver (6463.22326s) stopped
T02 >> 1463051633.66691899 Density (1499.21202s) started
T02 >> 1463051633.66693497 Pseudo density (1236.91262s) started
T02 >> 1463051633.66954303 Calculate density matrix (1128.38230s) started
T02 << 1463051647.68453503 Calculate density matrix (1142.39730s) stopped
T02 >> 1463051647.68460798 Construct density (106.92160s) started
T02 << 1463051649.03176999 Construct density (108.26876s) stopped
T02 >> 1463051649.04786801 Symmetrize density (0.00702s) started
T02 << 1463051649.04794312 Symmetrize density (0.00709s) stopped
T02 << 1463051649.04979110 Pseudo density (1252.29548s) stopped
T02 >> 1463051649.04985499 Atomic density matrices (230.33998s) started
T02 << 1463051651.92702603 Atomic density matrices (233.21715s) stopped
T02 >> 1463051651.92706394 Multipole moments (0.72349s) started
T02 << 1463051651.93775010 Multipole moments (0.73418s) stopped
T02 >> 1463051651.93777490 Normalize (0.52400s) started
T02 << 1463051651.94366407 Normalize (0.52989s) stopped
T02 >> 1463051651.94372201 Mix (30.70579s) started
T02 << 1463051652.30108404 Mix (31.06315s) stopped
T02 << 1463051652.30114388 Density (1517.84625s) stopped
T02 >> 1463051652.30117297 Hamiltonian (3622.34130s) started
T02 >> 1463051652.30118895 vbar (1.97932s) started
T02 << 1463051652.34003496 vbar (2.01817s) stopped
T02 >> 1463051652.34021497 XC 3D grid (2214.47677s) started
T02 >> 1463051652.78206110 van der Waals (2141.89785s) started
T02 >> 1463051652.89203405 semilocal (432.59047s) started
T02 << 1463051658.26527190 semilocal (437.96370s) stopped
T02 >> 1463051658.33718395 redistribute (216.95297s) started
T02 << 1463051659.35756397 redistribute (217.97335s) stopped
T02 >> 1463051659.35761809 libvdwxc nonlocal (1478.17407s) started
T02 << 1463051677.91992903 libvdwxc nonlocal (1496.73638s) stopped
T02 >> 1463051677.92000794 redistribute (217.97339s) started
T02 << 1463051679.57515693 redistribute (219.62854s) stopped
T02 << 1463051679.57664609 van der Waals (2168.69243s) stopped
T02 << 1463051679.98189306 XC 3D grid (2242.11845s) stopped
T02 >> 1463051679.98194504 Poisson (478.62419s) started
T02 << 1463051685.83891296 Poisson (484.48116s) stopped
T02 >> 1463051685.83898807 Hartree integrate/restrict (29.52304s) started
T02 << 1463051685.87808990 Hartree integrate/restrict (29.56215s) stopped
T02 >> 1463051685.87813902 Hartree integrate/restrict (29.56218s) started
T02 << 1463051686.20555210 Hartree integrate/restrict (29.88959s) stopped
T02 >> 1463051686.20564198 Atomic (490.36833s) started
T02 >> 1463051686.20867109 XC Correction (0.00283s) started
T02 << 1463051686.20869589 XC Correction (0.00286s) stopped
T02 << 1463051694.96703005 Atomic (499.12972s) stopped
T02 >> 1463051694.96714401 Communicate (407.34825s) started
T02 << 1463051699.28119612 Communicate (411.66230s) stopped
T02 << 1463051699.28122211 Hamiltonian (3669.32134s) stopped
T02 >> 1463051699.28124309 LCAO eigensolver (6463.22328s) started
T02 >> 1463051699.28125596 Potential matrix (139.60651s) started
T02 << 1463051700.72540402 Potential matrix (141.05065s) stopped
T02 >> 1463051700.72550201 DistributedAtomicCorrection (71.16061s) started
T02 << 1463051701.47241402 DistributedAtomicCorrection (71.90752s) stopped
T02 >> 1463051701.47246790 Distribute overlap matrix (646.06584s) started
T02 >> 1463051701.47251105 blocked summation (427.34457s) started
T02 << 1463051706.32758093 blocked summation (432.19964s) stopped
T02 >> 1463051706.33673906 Scalapack redistribute (217.77531s) started
T02 << 1463051708.24895406 Scalapack redistribute (219.68752s) stopped
T02 << 1463051708.24909091 Distribute overlap matrix (652.84247s) stopped
T02 >> 1463051708.25385189 Blacs Orbital Layouts (5336.16569s) started
T02 >> 1463051708.26256609 General diagonalize (5308.20631s) started
T02 << 1463051761.06884193 General diagonalize (5361.01258s) stopped
T02 >> 1463051761.06889391 Redistribute coefs (0.40387s) started
T02 << 1463051761.07330990 Redistribute coefs (0.40828s) stopped
T02 >> 1463051761.07336998 Send coefs to domains (26.71896s) started
T02 << 1463051761.18548393 Send coefs to domains (26.83107s) stopped
T02 << 1463051761.18600893 Blacs Orbital Layouts (5389.09784s) stopped
T02 >> 1463051761.18604493 Calculate projections (269.75416s) started
T02 << 1463051763.98318100 Calculate projections (272.55130s) stopped
T02 << 1463051763.98338509 LCAO eigensolver (6527.92542s) stopped
T02 >> 1463051765.39629292 Density (1517.84626s) started
T02 >> 1463051765.39631009 Pseudo density (1252.29553s) started
T02 >> 1463051765.39906192 Calculate density matrix (1142.39735s) started
T02 << 1463051779.43412495 Calculate density matrix (1156.43241s) stopped
T02 >> 1463051779.43423605 Construct density (108.26882s) started
T02 << 1463051780.77182102 Construct density (109.60640s) stopped
T02 >> 1463051780.78676796 Symmetrize density (0.00711s) started
T02 << 1463051780.78684211 Symmetrize density (0.00719s) stopped
T02 << 1463051780.78873301 Pseudo density (1267.68795s) stopped
T02 >> 1463051780.78880000 Atomic density matrices (233.21718s) started
T02 << 1463051783.70430493 Atomic density matrices (236.13268s) stopped
T02 >> 1463051783.70434308 Multipole moments (0.73420s) started
T02 << 1463051783.71473408 Multipole moments (0.74459s) stopped
T02 >> 1463051783.71475792 Normalize (0.52993s) started
T02 << 1463051783.72047091 Normalize (0.53565s) stopped
T02 >> 1463051783.72054505 Mix (31.06321s) started
T02 << 1463051784.07395601 Mix (31.41662s) stopped
T02 << 1463051784.07402492 Density (1536.52399s) stopped
T02 >> 1463051784.07405496 Hamiltonian (3669.32136s) started
T02 >> 1463051784.07406998 vbar (2.01827s) started
T02 << 1463051784.09645391 vbar (2.04066s) stopped
T02 >> 1463051784.09654808 XC 3D grid (2242.11849s) started
T02 >> 1463051784.63841295 van der Waals (2168.69252s) started
T02 >> 1463051784.75045204 semilocal (437.96385s) started
T02 << 1463051790.22573090 semilocal (443.43912s) stopped
T02 >> 1463051790.29413700 redistribute (219.62866s) started
T02 << 1463051791.18720198 redistribute (220.52172s) stopped
T02 >> 1463051791.18725395 libvdwxc nonlocal (1496.73644s) started
T02 << 1463051809.93230009 libvdwxc nonlocal (1515.48148s) stopped
T02 >> 1463051809.93235111 redistribute (220.52176s) started
T02 << 1463051811.56098199 redistribute (222.15039s) stopped
T02 << 1463051811.56242204 van der Waals (2195.61653s) stopped
T02 << 1463051811.97333002 XC 3D grid (2269.99527s) stopped
T02 >> 1463051811.97337890 Poisson (484.48121s) started
T02 << 1463051817.79525495 Poisson (490.30309s) stopped
T02 >> 1463051817.79532099 Hartree integrate/restrict (29.88963s) started
T02 << 1463051817.83695412 Hartree integrate/restrict (29.93126s) stopped
T02 >> 1463051817.83700109 Hartree integrate/restrict (29.93129s) started
T02 << 1463051818.16175008 Hartree integrate/restrict (30.25604s) stopped
T02 >> 1463051818.16183710 Atomic (499.12974s) started
T02 >> 1463051818.16455293 XC Correction (0.00287s) started
T02 << 1463051818.16458511 XC Correction (0.00290s) stopped
T02 << 1463051826.75431609 Atomic (507.72222s) stopped
T02 >> 1463051826.75440907 Communicate (411.66232s) started
T02 << 1463051830.69980097 Communicate (415.60771s) stopped
T02 << 1463051830.69982791 Hamiltonian (3715.94713s) stopped
T02 >> 1463051830.69985008 LCAO eigensolver (6527.92544s) started
T02 >> 1463051830.69986200 Potential matrix (141.05071s) started
T02 << 1463051832.13723803 Potential matrix (142.48809s) stopped
T02 >> 1463051832.13733912 DistributedAtomicCorrection (71.90757s) started
T02 << 1463051832.86454701 DistributedAtomicCorrection (72.63478s) stopped
T02 >> 1463051832.86459899 Distribute overlap matrix (652.84248s) started
T02 >> 1463051832.86463594 blocked summation (432.19967s) started
T02 << 1463051837.54148197 blocked summation (436.87652s) stopped
T02 >> 1463051837.55082202 Scalapack redistribute (219.68761s) started
T02 << 1463051839.68096495 Scalapack redistribute (221.81776s) stopped
T02 << 1463051839.68103504 Distribute overlap matrix (659.65892s) stopped
T02 >> 1463051839.68545103 Blacs Orbital Layouts (5389.09787s) started
T02 >> 1463051839.69410396 General diagonalize (5361.01262s) started
T02 << 1463051894.50972700 General diagonalize (5415.82825s) stopped
T02 >> 1463051894.50977302 Redistribute coefs (0.40833s) started
T02 << 1463051894.51362705 Redistribute coefs (0.41218s) stopped
T02 >> 1463051894.51366806 Send coefs to domains (26.83116s) started
T02 << 1463051894.68100810 Send coefs to domains (26.99850s) stopped
T02 << 1463051894.68153191 Blacs Orbital Layouts (5444.09395s) stopped
T02 >> 1463051894.68155909 Calculate projections (272.55136s) started
T02 << 1463051897.48180199 Calculate projections (275.35160s) stopped
T02 << 1463051897.48220491 LCAO eigensolver (6594.70780s) stopped
T02 >> 1463051898.89257789 Density (1536.52401s) started
T02 >> 1463051898.89259195 Pseudo density (1267.68800s) started
T02 >> 1463051898.89548802 Calculate density matrix (1156.43249s) started
T02 << 1463051913.23729706 Calculate density matrix (1170.77430s) stopped
T02 >> 1463051913.23734689 Construct density (109.60646s) started
T02 << 1463051914.57687211 Construct density (110.94599s) stopped
T02 >> 1463051914.59431195 Symmetrize density (0.00720s) started
T02 << 1463051914.59436893 Symmetrize density (0.00726s) stopped
T02 << 1463051914.59667206 Pseudo density (1283.39208s) stopped
T02 >> 1463051914.59672499 Atomic density matrices (236.13271s) started
T02 << 1463051917.50864792 Atomic density matrices (239.04463s) stopped
T02 >> 1463051917.50868106 Multipole moments (0.74461s) started
T02 << 1463051917.51931596 Multipole moments (0.75524s) stopped
T02 >> 1463051917.51933908 Normalize (0.53570s) started
T02 << 1463051917.52579093 Normalize (0.54216s) stopped
T02 >> 1463051917.52583408 Mix (31.41668s) started
T02 << 1463051917.91204309 Mix (31.80289s) stopped
T02 << 1463051917.91211891 Density (1555.54355s) stopped
T02 >> 1463051917.91215205 Hamiltonian (3715.94714s) started
T02 >> 1463051917.91216993 vbar (2.04071s) started
T02 << 1463051917.93556690 vbar (2.06411s) stopped
T02 >> 1463051917.93567109 XC 3D grid (2269.99531s) started
T02 >> 1463051918.47885203 van der Waals (2195.61660s) started
T02 >> 1463051918.58354902 semilocal (443.43919s) started
T02 << 1463051923.95705199 semilocal (448.81269s) stopped
T02 >> 1463051924.02880692 redistribute (222.15050s) started
T02 << 1463051925.00806403 redistribute (223.12975s) stopped
T02 >> 1463051925.00810695 libvdwxc nonlocal (1515.48152s) started
T02 << 1463051943.10589504 libvdwxc nonlocal (1533.57931s) stopped
T02 >> 1463051943.10594893 redistribute (223.12979s) started
T02 << 1463051944.85581708 redistribute (224.87965s) stopped
T02 << 1463051944.85759211 van der Waals (2221.99534s) stopped
T02 << 1463051945.26831102 XC 3D grid (2297.32795s) stopped
T02 >> 1463051945.26835394 Poisson (490.30314s) started
T02 << 1463051951.01773405 Poisson (496.05252s) stopped
T02 >> 1463051951.01778507 Hartree integrate/restrict (30.25608s) started
T02 << 1463051951.05441689 Hartree integrate/restrict (30.29271s) stopped
T02 >> 1463051951.05448604 Hartree integrate/restrict (30.29276s) started
T02 << 1463051951.46203995 Hartree integrate/restrict (30.70031s) stopped
T02 >> 1463051951.46212912 Atomic (507.72225s) started
T02 >> 1463051951.46454406 XC Correction (0.00292s) started
T02 << 1463051951.46456790 XC Correction (0.00294s) stopped
T02 << 1463051959.43436003 Atomic (515.69448s) stopped
T02 >> 1463051959.43443608 Communicate (415.60773s) started
T02 << 1463051963.33838797 Communicate (419.51168s) stopped
T02 << 1463051963.33841491 Hamiltonian (3761.37340s) stopped
T02 >> 1463051963.33843708 LCAO eigensolver (6594.70782s) started
T02 >> 1463051963.33844805 Potential matrix (142.48814s) started
T02 << 1463051964.78386211 Potential matrix (143.93356s) stopped
T02 >> 1463051964.78393197 DistributedAtomicCorrection (72.63482s) started
T02 << 1463051965.52990103 DistributedAtomicCorrection (73.38079s) stopped
T02 >> 1463051965.52994490 Distribute overlap matrix (659.65893s) started
T02 >> 1463051965.52998090 blocked summation (436.87656s) started
T02 << 1463051970.27524495 blocked summation (441.62182s) stopped
T02 >> 1463051970.28462601 Scalapack redistribute (221.81780s) started
T02 << 1463051972.29438710 Scalapack redistribute (223.82756s) stopped
T02 << 1463051972.29448700 Distribute overlap matrix (666.42347s) stopped
T02 >> 1463051972.29874706 Blacs Orbital Layouts (5444.09397s) started
T02 >> 1463051972.30715203 General diagonalize (5415.82829s) started
T02 << 1463052028.42322397 General diagonalize (5471.94436s) stopped
T02 >> 1463052028.42327595 Redistribute coefs (0.41221s) started
T02 << 1463052028.42770791 Redistribute coefs (0.41665s) stopped
T02 >> 1463052028.42775702 Send coefs to domains (26.99853s) started
T02 << 1463052030.21094298 Send coefs to domains (28.78172s) stopped
T02 << 1463052030.21151900 Blacs Orbital Layouts (5502.00674s) stopped
T02 >> 1463052030.21155596 Calculate projections (275.35165s) started
T02 << 1463052033.01066303 Calculate projections (278.15076s) stopped
T02 << 1463052033.01109290 LCAO eigensolver (6664.38047s) stopped
T02 >> 1463052034.42745805 Density (1555.54356s) started
T02 >> 1463052034.42747402 Pseudo density (1283.39212s) started
T02 >> 1463052034.43033290 Calculate density matrix (1170.77433s) started
T02 << 1463052048.50009203 Calculate density matrix (1184.84409s) stopped
T02 >> 1463052048.50019693 Construct density (110.94604s) started
T02 << 1463052049.83435202 Construct density (112.28020s) stopped
T02 >> 1463052049.84854388 Symmetrize density (0.00728s) started
T02 << 1463052049.84861207 Symmetrize density (0.00735s) stopped
T02 << 1463052049.85058498 Pseudo density (1298.81523s) stopped
T02 >> 1463052049.85065603 Atomic density matrices (239.04466s) started
T02 << 1463052052.66456604 Atomic density matrices (241.85857s) stopped
T02 >> 1463052052.66460395 Multipole moments (0.75526s) started
T02 << 1463052052.67437005 Multipole moments (0.76502s) stopped
T02 >> 1463052052.67439508 Normalize (0.54219s) started
T02 << 1463052052.68030500 Normalize (0.54810s) stopped
T02 >> 1463052052.68037605 Mix (31.80297s) started
T02 << 1463052053.12452793 Mix (32.24712s) stopped
T02 << 1463052053.12459612 Density (1574.24070s) stopped
T02 >> 1463052053.12462497 Hamiltonian (3761.37342s) started
T02 >> 1463052053.12465096 vbar (2.06416s) started
T02 << 1463052053.14775205 vbar (2.08726s) stopped
T02 >> 1463052053.14783812 XC 3D grid (2297.32798s) started
T02 >> 1463052053.69509697 van der Waals (2221.99541s) started
T02 >> 1463052053.80995488 semilocal (448.81279s) started
T02 << 1463052059.17387509 semilocal (454.17671s) stopped
T02 >> 1463052059.24414706 redistribute (224.87975s) started
T02 << 1463052060.25447011 redistribute (225.89007s) stopped
T02 >> 1463052060.25451493 libvdwxc nonlocal (1533.57935s) started
T02 << 1463052078.54214096 libvdwxc nonlocal (1551.86697s) stopped
T02 >> 1463052078.54220605 redistribute (225.89011s) started
T02 << 1463052080.31423593 redistribute (227.66214s) stopped
T02 << 1463052080.31555510 van der Waals (2248.61587s) stopped
T02 << 1463052080.72965908 XC 3D grid (2324.90980s) stopped
T02 >> 1463052080.72969890 Poisson (496.05255s) started
T02 << 1463052085.06481791 Poisson (500.38767s) stopped
T02 >> 1463052085.06492710 Hartree integrate/restrict (30.70036s) started
T02 << 1463052085.10139608 Hartree integrate/restrict (30.73683s) stopped
T02 >> 1463052085.10149097 Hartree integrate/restrict (30.73690s) started
T02 << 1463052085.42744088 Hartree integrate/restrict (31.06285s) stopped
T02 >> 1463052085.42753911 Atomic (515.69450s) started
T02 >> 1463052085.42988706 XC Correction (0.00295s) started
T02 << 1463052085.42990494 XC Correction (0.00297s) stopped
T02 << 1463052092.97031903 Atomic (523.23728s) stopped
T02 >> 1463052092.97041202 Communicate (419.51170s) started
T02 << 1463052097.20035410 Communicate (423.74164s) stopped
T02 << 1463052097.20038509 Hamiltonian (3805.44918s) stopped
T02 >> 1463052097.20040798 LCAO eigensolver (6664.38049s) started
T02 >> 1463052097.20041990 Potential matrix (143.93360s) started
T02 << 1463052098.63146591 Potential matrix (145.36464s) stopped
T02 >> 1463052098.63153601 DistributedAtomicCorrection (73.38082s) started
T02 << 1463052099.37529993 DistributedAtomicCorrection (74.12459s) stopped
T02 >> 1463052099.37534404 Distribute overlap matrix (666.42348s) started
T02 >> 1463052099.37538195 blocked summation (441.62186s) started
T02 << 1463052104.02488494 blocked summation (446.27136s) stopped
T02 >> 1463052104.03545809 Scalapack redistribute (223.82761s) started
T02 << 1463052106.10399890 Scalapack redistribute (225.89615s) stopped
T02 << 1463052106.10407209 Distribute overlap matrix (673.15221s) stopped
T02 >> 1463052106.10848188 Blacs Orbital Layouts (5502.00676s) started
T02 >> 1463052106.11688995 General diagonalize (5471.94440s) started
T02 << 1463052159.04053092 General diagonalize (5524.86804s) stopped
T02 >> 1463052159.04057598 Redistribute coefs (0.41668s) started
T02 << 1463052159.04400897 Redistribute coefs (0.42012s) stopped
T02 >> 1463052159.04408097 Send coefs to domains (28.78182s) started
T02 << 1463052159.15346098 Send coefs to domains (28.89120s) stopped
T02 << 1463052159.15397191 Blacs Orbital Layouts (5555.05225s) stopped
T02 >> 1463052159.15400100 Calculate projections (278.15082s) started
T02 << 1463052161.95063806 Calculate projections (280.94746s) stopped
T02 << 1463052161.95096803 LCAO eigensolver (6729.13105s) stopped
T02 << 1463052163.35934091 SCF-cycle (12250.65873s) stopped
T02 >> 1463052167.66417193 Force calculation (1366.99799s) started
T02 >> 1463052167.66424894 LCAO forces (1103.33908s) started
T02 >> 1463052167.66460705 Initial (0.00038s) started
T02 << 1463052167.66461802 Initial (0.00039s) stopped
T02 >> 1463052167.67125297 Get density matrix (591.83970s) started
T02 << 1463052176.85266995 Get density matrix (601.02111s) stopped
T02 >> 1463052176.85271597 Potential (155.78085s) started
T02 << 1463052186.55248690 Potential (165.48062s) stopped
T02 >> 1463052186.55254102 Get density matrix (601.02115s) started
T02 << 1463052214.29136896 Get density matrix (628.75998s) stopped
T02 >> 1463052214.29142809 Prepare TCI loop (36.87119s) started
T02 >> 1463052214.29195809 Get neighbors (34.16021s) started
T02 << 1463052216.28244591 Get neighbors (36.15070s) stopped
T02 >> 1463052216.28327394 broadcast dH (2.69605s) started
T02 << 1463052216.71319890 broadcast dH (3.12597s) stopped
T02 << 1463052216.71324110 Prepare TCI loop (39.29300s) stopped
T02 >> 1463052216.71325994 Not so complicated loop (101.79873s) started
T02 << 1463052222.94370008 Not so complicated loop (108.02917s) stopped
T02 >> 1463052223.06942010 Complicated loop (214.71427s) started
T02 << 1463052236.27748990 Complicated loop (227.92234s) stopped
T02 >> 1463052236.28787708 Wait for sum (0.00170s) started
T02 << 1463052236.28797507 Wait for sum (0.00180s) stopped
T02 << 1463052236.28799009 LCAO forces (1171.96283s) stopped
T02 << 1463052253.01936507 Force calculation (1452.35318s) stopped
T02 >> 1463052253.03709698 Initialization (1969.15863s) started
T02 << 1463052253.03729296 Initialization (1969.15882s) stopped
T02 >> 1463052253.03755689 Initialization (1969.15884s) started
T02 << 1463052253.03770900 Initialization (1969.15899s) stopped
T02 >> 1463052253.03785396 Initialization (1969.15901s) started
T02 << 1463052253.03799701 Initialization (1969.15915s) stopped
T02 >> 1463052273.33480000 Initialization (1969.15917s) started
T02 >> 1463052273.44427395 Basic WFS set positions (1.60290s) started
T02 >> 1463052273.44429898 Redistribute (0.00718s) started
T02 << 1463052273.44443488 Redistribute (0.00731s) stopped
T02 << 1463052273.55253792 Basic WFS set positions (1.71116s) stopped
T02 >> 1463052273.55257201 Basis functions set positions (33.24108s) started
T02 << 1463052275.74831009 Basis functions set positions (35.43681s) stopped
T02 >> 1463052275.74966788 TCI: Calculate S, T, P (310.58637s) started
T02 << 1463052294.84536791 TCI: Calculate S, T, P (329.68207s) stopped
T02 >> 1463052294.84545398 blocked summation (387.10554s) started
T02 << 1463052325.61221409 blocked summation (417.87230s) stopped
T02 >> 1463052325.62149000 Scalapack redistribute (84.76613s) started
T02 << 1463052331.18390989 Scalapack redistribute (90.32855s) stopped
T02 >> 1463052331.18495989 blocked summation (417.87234s) started
T02 << 1463052332.12897801 blocked summation (418.81635s) stopped
T02 >> 1463052332.13843107 Scalapack redistribute (90.32861s) started
T02 << 1463052332.41651297 Scalapack redistribute (90.60669s) stopped
T02 >> 1463052332.41853905 Redistribute (0.02281s) started
T02 << 1463052332.41927004 Redistribute (0.02355s) stopped
T02 >> 1463052334.20175099 Redistribute (0.02356s) started
T02 << 1463052334.20232296 Redistribute (0.02413s) stopped
T02 >> 1463052334.21619105 LCAO WFS Initialize (1114.80407s) started
T02 >> 1463052334.21625900 Density initialize from wavefunctions (234.34679s) started
T02 >> 1463052334.22125411 Calculate density matrix (162.13808s) started
T02 << 1463052344.09773302 Calculate density matrix (172.01456s) stopped
T02 >> 1463052344.09779096 Construct density (21.38063s) started
T02 << 1463052345.43359089 Construct density (22.71643s) stopped
T02 >> 1463052345.44737792 Symmetrize density (0.00135s) started
T02 << 1463052345.44743896 Symmetrize density (0.00141s) stopped
T02 << 1463052348.55614591 Density initialize from wavefunctions (248.68667s) stopped
T02 >> 1463052348.55647206 Hamiltonian (879.47627s) started
T02 >> 1463052348.55649304 vbar (0.41233s) started
T02 << 1463052348.58203506 vbar (0.43787s) stopped
T02 >> 1463052348.58218288 XC 3D grid (469.55316s) started
T02 >> 1463052349.02560997 van der Waals (454.50671s) started
T02 >> 1463052349.12931991 semilocal (92.84359s) started
T02 << 1463052354.60957289 semilocal (98.32384s) stopped
T02 >> 1463052354.68550611 redistribute (44.80306s) started
T02 << 1463052355.59737706 redistribute (45.71493s) stopped
T02 >> 1463052355.59741998 libvdwxc nonlocal (313.87071s) started
T02 << 1463052373.76824498 libvdwxc nonlocal (332.04153s) stopped
T02 >> 1463052373.76831388 redistribute (45.71496s) started
T02 << 1463052375.62612295 redistribute (47.57277s) stopped
T02 << 1463052375.62735510 van der Waals (481.10845s) stopped
T02 << 1463052376.04340291 XC 3D grid (497.01438s) stopped
T02 >> 1463052376.04346490 Poisson (198.67294s) started
T02 << 1463052386.64934993 Poisson (209.27882s) stopped
T02 >> 1463052386.64944601 Hartree integrate/restrict (6.34691s) started
T02 << 1463052386.68524694 Hartree integrate/restrict (6.38271s) stopped
T02 >> 1463052386.68530798 Hartree integrate/restrict (6.38275s) started
T02 << 1463052387.13421392 Hartree integrate/restrict (6.83165s) stopped
T02 >> 1463052387.13430500 Atomic (124.94440s) started
T02 >> 1463052387.13718104 XC Correction (0.00065s) started
T02 << 1463052387.13720012 XC Correction (0.00067s) stopped
T02 << 1463052395.83918309 Atomic (133.64928s) stopped
T02 >> 1463052395.83932304 Communicate (79.51863s) started
T02 << 1463052400.34369802 Communicate (84.02300s) stopped
T02 << 1463052400.34372997 Hamiltonian (931.26353s) stopped
T02 << 1463052400.34374309 LCAO WFS Initialize (1180.93162s) stopped
T02 << 1463052400.35579610 Initialization (2096.18016s) stopped
T02 >> 1463052400.38251901 SCF-cycle (12250.65875s) started
T02 >> 1463052400.38255906 LCAO eigensolver (6729.13107s) started
T02 >> 1463052400.38257098 Potential matrix (145.36468s) started
T02 << 1463052401.81944394 Potential matrix (146.80156s) stopped
T02 >> 1463052401.81952810 DistributedAtomicCorrection (74.12462s) started
T02 << 1463052402.54720998 DistributedAtomicCorrection (74.85230s) stopped
T02 >> 1463052402.54725599 Distribute overlap matrix (673.15223s) started
T02 >> 1463052402.54729199 blocked summation (446.27139s) started
T02 << 1463052407.49100494 blocked summation (451.21510s) stopped
T02 >> 1463052407.49989510 Scalapack redistribute (225.89619s) started
T02 << 1463052409.47349596 Scalapack redistribute (227.86979s) stopped
T02 << 1463052409.47359300 Distribute overlap matrix (680.07856s) stopped
T02 >> 1463052409.47838807 Blacs Orbital Layouts (5555.05227s) started
T02 >> 1463052409.48626494 General diagonalize (5524.86808s) started
T02 << 1463052465.91659999 General diagonalize (5581.29841s) stopped
T02 >> 1463052465.91664696 Redistribute coefs (0.42018s) started
T02 << 1463052465.92098594 Redistribute coefs (0.42452s) stopped
T02 >> 1463052465.92102408 Send coefs to domains (28.89124s) started
T02 << 1463052466.25832510 Send coefs to domains (29.22854s) stopped
T02 << 1463052466.25853491 Blacs Orbital Layouts (5611.83242s) stopped
T02 >> 1463052466.25856400 Calculate projections (280.94750s) started
T02 << 1463052469.05097890 Calculate projections (283.73992s) stopped
T02 << 1463052469.05116391 LCAO eigensolver (6797.79967s) stopped
T02 >> 1463052470.45935011 Density (1574.24071s) started
T02 >> 1463052470.45936394 Pseudo density (1298.81529s) started
T02 >> 1463052470.46211505 Calculate density matrix (1184.84416s) started
T02 << 1463052484.48644209 Calculate density matrix (1198.86849s) stopped
T02 >> 1463052484.48649812 Construct density (112.28026s) started
T02 << 1463052485.82154202 Construct density (113.61530s) stopped
T02 >> 1463052485.83571100 Symmetrize density (0.00736s) started
T02 << 1463052485.83577204 Symmetrize density (0.00743s) stopped
T02 << 1463052485.83760095 Pseudo density (1314.19353s) stopped
T02 >> 1463052485.83765888 Atomic density matrices (241.85860s) started
T02 << 1463052488.71971107 Atomic density matrices (244.74065s) stopped
T02 >> 1463052488.71974397 Multipole moments (0.76504s) started
T02 << 1463052488.72964311 Multipole moments (0.77494s) stopped
T02 >> 1463052488.72966695 Normalize (0.54815s) started
T02 << 1463052488.73541403 Normalize (0.55390s) stopped
T02 >> 1463052488.73548293 Mix (32.24719s) started
T02 << 1463052489.08408594 Mix (32.59579s) stopped
T02 << 1463052489.08413005 Density (1592.86549s) stopped
T02 >> 1463052489.08416295 Hamiltonian (3805.44919s) started
T02 >> 1463052489.08418012 vbar (2.08730s) started
T02 << 1463052489.10880995 vbar (2.11193s) stopped
T02 >> 1463052489.10891700 XC 3D grid (2324.90983s) started
T02 >> 1463052489.62326503 van der Waals (2248.61594s) started
T02 >> 1463052489.72681189 semilocal (454.17682s) started
T02 << 1463052495.05407906 semilocal (459.50409s) stopped
T02 >> 1463052495.13915706 redistribute (227.66223s) started
T02 << 1463052496.19593406 redistribute (228.71900s) stopped
T02 >> 1463052496.19597411 libvdwxc nonlocal (1551.86702s) started
T02 << 1463052514.05315304 libvdwxc nonlocal (1569.72420s) stopped
T02 >> 1463052514.05321908 redistribute (228.71904s) started
T02 << 1463052515.98417997 redistribute (230.65000s) stopped
T02 << 1463052515.98540306 van der Waals (2274.97808s) stopped
T02 << 1463052516.40091801 XC 3D grid (2352.20183s) stopped
T02 >> 1463052516.40095901 Poisson (500.38776s) started
T02 << 1463052522.41372895 Poisson (506.40053s) stopped
T02 >> 1463052522.41381693 Hartree integrate/restrict (31.06290s) started
T02 << 1463052522.45098710 Hartree integrate/restrict (31.10007s) stopped
T02 >> 1463052522.45106912 Hartree integrate/restrict (31.10012s) started
T02 << 1463052522.78340912 Hartree integrate/restrict (31.43246s) stopped
T02 >> 1463052522.78348899 Atomic (523.23731s) started
T02 >> 1463052522.78592491 XC Correction (0.00298s) started
T02 << 1463052522.78594303 XC Correction (0.00300s) stopped
T02 << 1463052531.47327209 Atomic (531.92709s) stopped
T02 >> 1463052531.47335792 Communicate (423.74166s) started
T02 << 1463052535.69124603 Communicate (427.95955s) stopped
T02 << 1463052535.69127893 Hamiltonian (3852.05630s) stopped
T02 >> 1463052535.69130206 LCAO eigensolver (6797.79969s) started
T02 >> 1463052535.69131398 Potential matrix (146.80161s) started
T02 << 1463052537.13708496 Potential matrix (148.24738s) stopped
T02 >> 1463052537.13715601 DistributedAtomicCorrection (74.85234s) started
T02 << 1463052537.87756896 DistributedAtomicCorrection (75.59275s) stopped
T02 >> 1463052537.87764192 Distribute overlap matrix (680.07857s) started
T02 >> 1463052537.87768006 blocked summation (451.21513s) started
T02 << 1463052542.78542709 blocked summation (456.12288s) stopped
T02 >> 1463052542.79502010 Scalapack redistribute (227.86985s) started
T02 << 1463052544.85626698 Scalapack redistribute (229.93110s) stopped
T02 << 1463052544.85634089 Distribute overlap matrix (687.05727s) stopped
T02 >> 1463052544.86045003 Blacs Orbital Layouts (5611.83243s) started
T02 >> 1463052544.86839890 General diagonalize (5581.29845s) started
T02 << 1463052600.17074609 General diagonalize (5636.60080s) stopped
T02 >> 1463052600.17078900 Redistribute coefs (0.42454s) started
T02 << 1463052600.17512798 Redistribute coefs (0.42888s) stopped
T02 >> 1463052600.17516589 Send coefs to domains (29.22857s) started
T02 << 1463052600.27404189 Send coefs to domains (29.32745s) stopped
T02 << 1463052600.27429509 Blacs Orbital Layouts (5667.24628s) stopped
T02 >> 1463052600.27432704 Calculate projections (283.73996s) started
T02 << 1463052603.06564689 Calculate projections (286.53128s) stopped
T02 << 1463052603.06582999 LCAO eigensolver (6865.17422s) stopped
T02 >> 1463052604.47480011 Density (1592.86551s) started
T02 >> 1463052604.47481394 Pseudo density (1314.19358s) started
T02 >> 1463052604.47753096 Calculate density matrix (1198.86853s) started
T02 << 1463052618.47861695 Calculate density matrix (1212.86962s) stopped
T02 >> 1463052618.47868109 Construct density (113.61535s) started
T02 << 1463052619.81722403 Construct density (114.95390s) stopped
T02 >> 1463052619.83119011 Symmetrize density (0.00745s) started
T02 << 1463052619.83124590 Symmetrize density (0.00750s) stopped
T02 << 1463052619.83312988 Pseudo density (1329.55189s) stopped
T02 >> 1463052619.83318710 Atomic density matrices (244.74068s) started
T02 << 1463052622.71760201 Atomic density matrices (247.62509s) stopped
T02 >> 1463052622.71763802 Multipole moments (0.77496s) started
T02 << 1463052622.72803903 Multipole moments (0.78536s) stopped
T02 >> 1463052622.72806311 Normalize (0.55395s) started
T02 << 1463052622.73383999 Normalize (0.55972s) stopped
T02 >> 1463052622.73389792 Mix (32.59583s) started
T02 << 1463052623.06665301 Mix (32.92859s) stopped
T02 << 1463052623.06671095 Density (1611.45742s) stopped
T02 >> 1463052623.06673789 Hamiltonian (3852.05632s) started
T02 >> 1463052623.06675291 vbar (2.11200s) started
T02 << 1463052623.08424902 vbar (2.12949s) stopped
T02 >> 1463052623.08435798 XC 3D grid (2352.20186s) started
T02 >> 1463052623.56476688 van der Waals (2274.97812s) started
T02 >> 1463052623.66789198 semilocal (459.50421s) started
T02 << 1463052629.05568004 semilocal (464.89200s) stopped
T02 >> 1463052629.13245511 redistribute (230.65006s) started
T02 << 1463052630.20269608 redistribute (231.72030s) stopped
T02 >> 1463052630.20273805 libvdwxc nonlocal (1569.72425s) started
T02 << 1463052648.44998908 libvdwxc nonlocal (1587.97150s) stopped
T02 >> 1463052648.45005488 redistribute (231.72033s) started
T02 << 1463052650.24678802 redistribute (233.51707s) stopped
T02 << 1463052650.24814010 van der Waals (2301.66150s) stopped
T02 << 1463052650.66651893 XC 3D grid (2379.78402s) stopped
T02 >> 1463052650.66655803 Poisson (506.40060s) started
T02 << 1463052656.46212101 Poisson (512.19616s) stopped
T02 >> 1463052656.46220994 Hartree integrate/restrict (31.43249s) started
T02 << 1463052656.49724102 Hartree integrate/restrict (31.46752s) stopped
T02 >> 1463052656.49735403 Hartree integrate/restrict (31.46760s) started
T02 << 1463052656.84695292 Hartree integrate/restrict (31.81720s) stopped
T02 >> 1463052656.84706402 Atomic (531.92711s) started
T02 >> 1463052656.84931207 XC Correction (0.00301s) started
T02 << 1463052656.84932804 XC Correction (0.00303s) stopped
T02 << 1463052665.24663210 Atomic (540.32668s) stopped
T02 >> 1463052665.24670911 Communicate (427.95957s) started
T02 << 1463052669.31269312 Communicate (432.02555s) stopped
T02 << 1463052669.31272197 Hamiltonian (3898.30230s) stopped
T02 >> 1463052669.31274295 LCAO eigensolver (6865.17424s) started
T02 >> 1463052669.31275511 Potential matrix (148.24742s) started
T02 << 1463052670.75370193 Potential matrix (149.68836s) stopped
T02 >> 1463052670.75378990 DistributedAtomicCorrection (75.59282s) started
T02 << 1463052671.47902393 DistributedAtomicCorrection (76.31805s) stopped
T02 >> 1463052671.47906804 Distribute overlap matrix (687.05729s) started
T02 >> 1463052671.47910309 blocked summation (456.12291s) started
T02 << 1463052676.32432103 blocked summation (460.96813s) stopped
T02 >> 1463052676.33385396 Scalapack redistribute (229.93115s) started
T02 << 1463052678.21356702 Scalapack redistribute (231.81087s) stopped
T02 << 1463052678.21363592 Distribute overlap matrix (693.79185s) stopped
T02 >> 1463052678.21795607 Blacs Orbital Layouts (5667.24630s) started
T02 >> 1463052678.22576094 General diagonalize (5636.60083s) started
T02 << 1463052730.18469000 General diagonalize (5688.55976s) stopped
T02 >> 1463052730.18473291 Redistribute coefs (0.42891s) started
T02 << 1463052730.18880200 Redistribute coefs (0.43298s) stopped
T02 >> 1463052730.18884206 Send coefs to domains (29.32749s) started
T02 << 1463052730.42111206 Send coefs to domains (29.55976s) stopped
T02 << 1463052730.42132711 Blacs Orbital Layouts (5719.44967s) stopped
T02 >> 1463052730.42135811 Calculate projections (286.53133s) started
T02 << 1463052733.21225190 Calculate projections (289.32223s) stopped
T02 << 1463052733.21258211 LCAO eigensolver (6929.07408s) stopped
T02 >> 1463052734.62069201 Density (1611.45743s) started
T02 >> 1463052734.62070608 Pseudo density (1329.55194s) started
T02 >> 1463052734.62359405 Calculate density matrix (1212.86966s) started
T02 << 1463052748.60484004 Calculate density matrix (1226.85091s) stopped
T02 >> 1463052748.60489392 Construct density (114.95395s) started
T02 << 1463052749.93742490 Construct density (116.28648s) stopped
T02 >> 1463052749.95131111 Symmetrize density (0.00752s) started
T02 << 1463052749.95136690 Symmetrize density (0.00757s) stopped
T02 << 1463052749.95322108 Pseudo density (1344.88445s) stopped
T02 >> 1463052749.95327592 Atomic density matrices (247.62512s) started
T02 << 1463052752.80707788 Atomic density matrices (250.47892s) stopped
T02 >> 1463052752.80711007 Multipole moments (0.78537s) started
T02 << 1463052752.81704807 Multipole moments (0.79531s) stopped
T02 >> 1463052752.81707191 Normalize (0.55976s) started
T02 << 1463052752.82295203 Normalize (0.56564s) stopped
T02 >> 1463052752.82299709 Mix (32.92864s) started
T02 << 1463052753.16336298 Mix (33.26901s) stopped
T02 << 1463052753.16339707 Density (1630.00014s) stopped
T02 >> 1463052753.16342092 Hamiltonian (3898.30231s) started
T02 >> 1463052753.16343594 vbar (2.12955s) started
T02 << 1463052753.18076992 vbar (2.14689s) stopped
T02 >> 1463052753.18087792 XC 3D grid (2379.78406s) started
T02 >> 1463052753.74455595 van der Waals (2301.66155s) started
T02 >> 1463052753.84834194 semilocal (464.89214s) started
T02 << 1463052759.22261000 semilocal (470.26640s) stopped
T02 >> 1463052759.29204297 redistribute (233.51714s) started
T02 << 1463052760.31510496 redistribute (234.54020s) stopped
T02 >> 1463052760.31514692 libvdwxc nonlocal (1587.97155s) started
T02 << 1463052778.93423200 libvdwxc nonlocal (1606.59064s) stopped
T02 >> 1463052778.93429708 redistribute (234.54024s) started
T02 << 1463052780.85528207 redistribute (236.46122s) stopped
T02 << 1463052780.85684609 van der Waals (2328.77384s) stopped
T02 << 1463052781.27612591 XC 3D grid (2407.87930s) stopped
T02 >> 1463052781.27617311 Poisson (512.19623s) started
T02 << 1463052787.10994601 Poisson (518.03000s) stopped
T02 >> 1463052787.11005712 Hartree integrate/restrict (31.81726s) started
T02 << 1463052787.14290094 Hartree integrate/restrict (31.85010s) stopped
T02 >> 1463052787.14303398 Hartree integrate/restrict (31.85020s) started
T02 << 1463052787.47778106 Hartree integrate/restrict (32.18494s) stopped
T02 >> 1463052787.47787404 Atomic (540.32670s) started
T02 >> 1463052787.48019004 XC Correction (0.00304s) started
T02 << 1463052787.48022294 XC Correction (0.00308s) stopped
T02 << 1463052795.28345990 Atomic (548.13229s) stopped
T02 >> 1463052795.28353500 Communicate (432.02557s) started
T02 << 1463052800.08498311 Communicate (436.82702s) stopped
T02 << 1463052800.08504009 Hamiltonian (3945.22393s) stopped
T02 >> 1463052800.08506298 LCAO eigensolver (6929.07409s) started
T02 >> 1463052800.08507490 Potential matrix (149.68841s) started
T02 << 1463052801.51936293 Potential matrix (151.12270s) stopped
T02 >> 1463052801.51943493 DistributedAtomicCorrection (76.31809s) started
T02 << 1463052802.25385094 DistributedAtomicCorrection (77.05250s) stopped
T02 >> 1463052802.25389600 Distribute overlap matrix (693.79187s) started
T02 >> 1463052802.25393009 blocked summation (460.96816s) started
T02 << 1463052807.13894510 blocked summation (465.85318s) stopped
T02 >> 1463052807.14903307 Scalapack redistribute (231.81090s) started
T02 << 1463052808.94143605 Scalapack redistribute (233.60331s) stopped
T02 << 1463052808.94151998 Distribute overlap matrix (700.47949s) stopped
T02 >> 1463052808.94602799 Blacs Orbital Layouts (5719.44969s) started
T02 >> 1463052808.95407295 General diagonalize (5688.55980s) started
T02 << 1463052860.64346910 General diagonalize (5740.24919s) stopped
T02 >> 1463052860.64351392 Redistribute coefs (0.43301s) started
T02 << 1463052860.64753103 Redistribute coefs (0.43703s) stopped
T02 >> 1463052860.64756989 Send coefs to domains (29.55981s) started
T02 << 1463052860.81239605 Send coefs to domains (29.72463s) stopped
T02 << 1463052860.81269312 Blacs Orbital Layouts (5771.31635s) stopped
T02 >> 1463052860.81272411 Calculate projections (289.32228s) started
T02 << 1463052863.60474396 Calculate projections (292.11430s) stopped
T02 << 1463052863.60507607 LCAO eigensolver (6992.59411s) stopped
T02 >> 1463052865.01501894 Density (1630.00015s) started
T02 >> 1463052865.01503396 Pseudo density (1344.88450s) started
T02 >> 1463052865.01768589 Calculate density matrix (1226.85094s) started
T02 << 1463052880.16554093 Calculate density matrix (1241.99880s) stopped
T02 >> 1463052880.16560602 Construct density (116.28653s) started
T02 << 1463052881.50434995 Construct density (117.62528s) stopped
T02 >> 1463052881.52063894 Symmetrize density (0.00759s) started
T02 << 1463052881.52071190 Symmetrize density (0.00766s) stopped
T02 << 1463052881.52302194 Pseudo density (1361.39248s) stopped
T02 >> 1463052881.52309108 Atomic density matrices (250.47895s) started
T02 << 1463052884.39187694 Atomic density matrices (253.34773s) stopped
T02 >> 1463052884.39191508 Multipole moments (0.79533s) started
T02 << 1463052884.40190601 Multipole moments (0.80532s) stopped
T02 >> 1463052884.40193105 Normalize (0.56568s) started
T02 << 1463052884.40814090 Normalize (0.57189s) stopped
T02 >> 1463052884.40819001 Mix (33.26904s) started
T02 << 1463052884.88276005 Mix (33.74361s) stopped
T02 << 1463052884.88281202 Density (1649.86794s) stopped
T02 >> 1463052884.88284302 Hamiltonian (3945.22394s) started
T02 >> 1463052884.88285804 vbar (2.14695s) started
T02 << 1463052884.90408802 vbar (2.16818s) stopped
T02 >> 1463052884.90419412 XC 3D grid (2407.87934s) started
T02 >> 1463052885.31471205 van der Waals (2328.77389s) started
T02 >> 1463052885.42078209 semilocal (470.26651s) started
T02 << 1463052890.79006505 semilocal (475.63580s) stopped
T02 >> 1463052890.86007309 redistribute (236.46129s) started
T02 << 1463052891.87501597 redistribute (237.47624s) stopped
T02 >> 1463052891.87506795 libvdwxc nonlocal (1606.59069s) started
T02 << 1463052911.06638193 libvdwxc nonlocal (1625.78200s) stopped
T02 >> 1463052911.06644392 redistribute (237.47628s) started
T02 << 1463052912.66049409 redistribute (239.07033s) stopped
T02 << 1463052912.66164207 van der Waals (2356.12082s) stopped
T02 << 1463052913.07737803 XC 3D grid (2436.05253s) stopped
T02 >> 1463052913.07742691 Poisson (518.03009s) started
T02 << 1463052917.51302910 Poisson (522.46569s) stopped
T02 >> 1463052917.51311707 Hartree integrate/restrict (32.18498s) started
T02 << 1463052917.55930495 Hartree integrate/restrict (32.23117s) stopped
T02 >> 1463052917.55937600 Hartree integrate/restrict (32.23122s) started
T02 << 1463052917.90028811 Hartree integrate/restrict (32.57213s) stopped
T02 >> 1463052917.90038395 Atomic (548.13231s) started
T02 >> 1463052917.90307689 XC Correction (0.00309s) started
T02 << 1463052917.90310693 XC Correction (0.00312s) stopped
T02 << 1463052925.45693302 Atomic (555.68886s) stopped
T02 >> 1463052925.45705104 Communicate (436.82704s) started
T02 << 1463052929.73980188 Communicate (441.10979s) stopped
T02 << 1463052929.73983693 Hamiltonian (3990.08094s) stopped
T02 >> 1463052929.73986197 LCAO eigensolver (6992.59413s) started
T02 >> 1463052929.73987603 Potential matrix (151.12274s) started
T02 << 1463052931.17922807 Potential matrix (152.56210s) stopped
T02 >> 1463052931.17931604 DistributedAtomicCorrection (77.05254s) started
T02 << 1463052931.94265890 DistributedAtomicCorrection (77.81588s) stopped
T02 >> 1463052931.94271588 Distribute overlap matrix (700.47950s) started
T02 >> 1463052931.94275689 blocked summation (465.85321s) started
T02 << 1463052936.45492196 blocked summation (470.36537s) stopped
T02 >> 1463052936.46496892 Scalapack redistribute (233.60336s) started
T02 << 1463052938.63229203 Scalapack redistribute (235.77068s) stopped
T02 << 1463052938.63240600 Distribute overlap matrix (707.16919s) stopped
T02 >> 1463052938.63677907 Blacs Orbital Layouts (5771.31637s) started
T02 >> 1463052938.64477992 General diagonalize (5740.24923s) started
T02 << 1463052993.42800307 General diagonalize (5795.03246s) stopped
T02 >> 1463052993.42805600 Redistribute coefs (0.43706s) started
T02 << 1463052993.43287492 Redistribute coefs (0.44188s) stopped
T02 >> 1463052993.43292189 Send coefs to domains (29.72467s) started
T02 << 1463052994.15095401 Send coefs to domains (30.44270s) stopped
T02 << 1463052994.15123010 Blacs Orbital Layouts (5826.83083s) stopped
T02 >> 1463052994.15126991 Calculate projections (292.11434s) started
T02 << 1463052996.94825411 Calculate projections (294.91133s) stopped
T02 << 1463052996.94862604 LCAO eigensolver (7059.80289s) stopped
T02 >> 1463052998.37659097 Density (1649.86795s) started
T02 >> 1463052998.37660694 Pseudo density (1361.39254s) started
T02 >> 1463052998.37952590 Calculate density matrix (1241.99884s) started
T02 << 1463053012.40251303 Calculate density matrix (1256.02183s) stopped
T02 >> 1463053012.40257597 Construct density (117.62534s) started
T02 << 1463053013.74067497 Construct density (118.96344s) stopped
T02 >> 1463053013.75715494 Symmetrize density (0.00768s) started
T02 << 1463053013.75722408 Symmetrize density (0.00775s) stopped
T02 << 1463053013.75949097 Pseudo density (1376.77542s) stopped
T02 >> 1463053013.75955606 Atomic density matrices (253.34776s) started
T02 << 1463053016.66905308 Atomic density matrices (256.25726s) stopped
T02 >> 1463053016.66909695 Multipole moments (0.80534s) started
T02 << 1463053016.67924595 Multipole moments (0.81549s) stopped
T02 >> 1463053016.67927098 Normalize (0.57192s) started
T02 << 1463053016.68577600 Normalize (0.57843s) stopped
T02 >> 1463053016.68582392 Mix (33.74366s) started
T02 << 1463053017.09424901 Mix (34.15209s) stopped
T02 << 1463053017.09430909 Density (1668.58567s) stopped
T02 >> 1463053017.09433889 Hamiltonian (3990.08095s) started
T02 >> 1463053017.09435606 vbar (2.16825s) started
T02 << 1463053017.12623191 vbar (2.20012s) stopped
T02 >> 1463053017.12636399 XC 3D grid (2436.05256s) started
T02 >> 1463053017.56351399 van der Waals (2356.12087s) started
T02 >> 1463053017.67177701 semilocal (475.63590s) started
T02 << 1463053023.03508496 semilocal (480.99921s) stopped
T02 >> 1463053023.10421300 redistribute (239.07037s) started
T02 << 1463053024.10829496 redistribute (240.07445s) stopped
T02 >> 1463053024.10837412 libvdwxc nonlocal (1625.78205s) started
T02 << 1463053042.79050112 libvdwxc nonlocal (1644.46418s) stopped
T02 >> 1463053042.79057598 redistribute (240.07449s) started
T02 << 1463053044.34288192 redistribute (241.62680s) stopped
T02 << 1463053044.34427404 van der Waals (2382.90163s) stopped
T02 << 1463053044.75180197 XC 3D grid (2463.67800s) stopped
T02 >> 1463053044.75188398 Poisson (522.46575s) started
T02 << 1463053049.11562705 Poisson (526.82950s) stopped
T02 >> 1463053049.11570811 Hartree integrate/restrict (32.57217s) started
T02 << 1463053049.15704894 Hartree integrate/restrict (32.61352s) stopped
T02 >> 1463053049.15711999 Hartree integrate/restrict (32.61357s) started
T02 << 1463053049.47834992 Hartree integrate/restrict (32.93480s) stopped
T02 >> 1463053049.47843790 Atomic (555.68889s) started
T02 >> 1463053049.48110199 XC Correction (0.00313s) started
T02 << 1463053049.48113203 XC Correction (0.00316s) stopped
T02 << 1463053057.04204392 Atomic (563.25249s) stopped
T02 >> 1463053057.04216099 Communicate (441.10981s) started
T02 << 1463053061.27128100 Communicate (445.33893s) stopped
T02 << 1463053061.27131104 Hamiltonian (4034.25792s) stopped
T02 >> 1463053061.27133298 LCAO eigensolver (7059.80291s) started
T02 >> 1463053061.27134705 Potential matrix (152.56215s) started
T02 << 1463053062.70111799 Potential matrix (153.99192s) stopped
T02 >> 1463053062.70120692 DistributedAtomicCorrection (77.81593s) started
T02 << 1463053063.45684004 DistributedAtomicCorrection (78.57156s) stopped
T02 >> 1463053063.45693803 Distribute overlap matrix (707.16921s) started
T02 >> 1463053063.45696306 blocked summation (470.36541s) started
T02 << 1463053067.94058108 blocked summation (474.84903s) stopped
T02 >> 1463053067.94987702 Scalapack redistribute (235.77075s) started
T02 << 1463053070.20629001 Scalapack redistribute (238.02716s) stopped
T02 << 1463053070.20640302 Distribute overlap matrix (713.91867s) stopped
T02 >> 1463053070.21118689 Blacs Orbital Layouts (5826.83084s) started
T02 >> 1463053070.21912289 General diagonalize (5795.03250s) started
T02 << 1463053125.69972396 General diagonalize (5850.51310s) stopped
T02 >> 1463053125.69976902 Redistribute coefs (0.44192s) started
T02 << 1463053125.70436597 Redistribute coefs (0.44651s) stopped
T02 >> 1463053125.70440507 Send coefs to domains (30.44274s) started
T02 << 1463053125.84402895 Send coefs to domains (30.58237s) stopped
T02 << 1463053125.84431100 Blacs Orbital Layouts (5882.46397s) stopped
T02 >> 1463053125.84434009 Calculate projections (294.91139s) started
T02 << 1463053128.64527988 Calculate projections (297.71233s) stopped
T02 << 1463053128.64549494 LCAO eigensolver (7127.17707s) stopped
T02 << 1463053130.07705593 SCF-cycle (12980.35328s) stopped
T02 >> 1463053134.28122807 Force calculation (1452.35320s) started
T02 >> 1463053134.28130889 LCAO forces (1171.96284s) started
T02 >> 1463053134.28168106 Initial (0.00041s) started
T02 << 1463053134.28169203 Initial (0.00042s) stopped
T02 >> 1463053134.28815889 Get density matrix (628.76001s) started
T02 << 1463053143.45167899 Get density matrix (637.92353s) stopped
T02 >> 1463053143.45174408 Potential (165.48066s) started
T02 << 1463053153.19554496 Potential (175.22446s) stopped
T02 >> 1463053153.19559693 Get density matrix (637.92358s) started
T02 << 1463053180.98639202 Get density matrix (665.71438s) stopped
T02 >> 1463053180.98646307 Prepare TCI loop (39.29301s) started
T02 >> 1463053180.98703408 Get neighbors (36.15075s) started
T02 << 1463053182.98814893 Get neighbors (38.15187s) stopped
T02 >> 1463053182.98857188 broadcast dH (3.12600s) started
T02 << 1463053183.26009107 broadcast dH (3.39752s) stopped
T02 << 1463053183.26013303 Prepare TCI loop (41.56668s) stopped
T02 >> 1463053183.26015210 Not so complicated loop (108.02921s) started
T02 << 1463053189.47669506 Not so complicated loop (114.24575s) stopped
T02 >> 1463053189.59896898 Complicated loop (227.92237s) started
T02 << 1463053202.78230500 Complicated loop (241.10571s) stopped
T02 >> 1463053202.79634094 Wait for sum (0.00182s) started
T02 << 1463053202.79643703 Wait for sum (0.00191s) stopped
T02 << 1463053202.79645205 LCAO forces (1240.47798s) stopped
T02 << 1463053220.93256807 Force calculation (1539.00454s) stopped
T02 >> 1463053220.94974089 Initialization (2096.18018s) started
T02 << 1463053220.94991899 Initialization (2096.18036s) stopped
T02 >> 1463053220.95016694 Initialization (2096.18037s) started
T02 << 1463053220.95030904 Initialization (2096.18052s) stopped
T02 >> 1463053220.95045304 Initialization (2096.18053s) started
T02 << 1463053220.95059204 Initialization (2096.18067s) stopped
T02 >> 1463053241.27069998 Initialization (2096.18069s) started
T02 >> 1463053241.35262895 Basic WFS set positions (1.71119s) started
T02 >> 1463053241.35265708 Redistribute (0.00733s) started
T02 << 1463053241.35278392 Redistribute (0.00746s) stopped
T02 << 1463053241.46209407 Basic WFS set positions (1.82065s) stopped
T02 >> 1463053241.46212697 Basis functions set positions (35.43685s) started
T02 << 1463053243.61187506 Basis functions set positions (37.58660s) stopped
T02 >> 1463053243.61251712 TCI: Calculate S, T, P (329.68210s) started
T02 << 1463053262.83060503 TCI: Calculate S, T, P (348.90019s) stopped
T02 >> 1463053262.83070207 blocked summation (418.81639s) started
T02 << 1463053293.74729300 blocked summation (449.73298s) stopped
T02 >> 1463053293.75668502 Scalapack redistribute (90.60674s) started
T02 << 1463053297.84589505 Scalapack redistribute (94.69595s) stopped
T02 >> 1463053297.84691811 blocked summation (449.73302s) started
T02 << 1463053298.80195594 blocked summation (450.68806s) stopped
T02 >> 1463053298.81088090 Scalapack redistribute (94.69601s) started
T02 << 1463053299.11952996 Scalapack redistribute (95.00465s) stopped
T02 >> 1463053299.12155199 Redistribute (0.02415s) started
T02 << 1463053299.12228894 Redistribute (0.02489s) stopped
T02 >> 1463053300.88832402 Redistribute (0.02491s) started
T02 << 1463053300.88891792 Redistribute (0.02550s) stopped
T02 >> 1463053300.90303493 LCAO WFS Initialize (1180.93164s) started
T02 >> 1463053300.90311408 Density initialize from wavefunctions (248.68673s) started
T02 >> 1463053300.90884900 Calculate density matrix (172.01460s) started
T02 << 1463053310.79872203 Calculate density matrix (181.90448s) stopped
T02 >> 1463053310.79877305 Construct density (22.71649s) started
T02 << 1463053312.13300610 Construct density (24.05072s) stopped
T02 >> 1463053312.14724398 Symmetrize density (0.00143s) started
T02 << 1463053312.14730406 Symmetrize density (0.00149s) stopped
T02 << 1463053315.31569409 Density initialize from wavefunctions (263.09931s) stopped
T02 >> 1463053315.31590199 Hamiltonian (931.26354s) started
T02 >> 1463053315.31591797 vbar (0.43795s) started
T02 << 1463053315.33168292 vbar (0.45372s) stopped
T02 >> 1463053315.33178210 XC 3D grid (497.01444s) started
T02 >> 1463053315.87412906 van der Waals (481.10850s) started
T02 >> 1463053315.97754502 semilocal (98.32392s) started
T02 << 1463053321.44090509 semilocal (103.78728s) stopped
T02 >> 1463053321.51582694 redistribute (47.57283s) started
T02 << 1463053322.41321492 redistribute (48.47022s) stopped
T02 >> 1463053322.41327405 libvdwxc nonlocal (332.04159s) started
T02 << 1463053340.63635612 libvdwxc nonlocal (350.26467s) stopped
T02 >> 1463053340.63642597 redistribute (48.47025s) started
T02 << 1463053342.62631011 redistribute (50.46014s) stopped
T02 << 1463053342.62788391 van der Waals (507.86226s) stopped
T02 << 1463053343.04100490 XC 3D grid (524.72366s) stopped
T02 >> 1463053343.04104590 Poisson (209.27890s) started
T02 << 1463053352.42767000 Poisson (218.66552s) stopped
T02 >> 1463053352.42776799 Hartree integrate/restrict (6.83169s) started
T02 << 1463053352.46266699 Hartree integrate/restrict (6.86659s) stopped
T02 >> 1463053352.46272612 Hartree integrate/restrict (6.86663s) started
T02 << 1463053352.79422593 Hartree integrate/restrict (7.19813s) stopped
T02 >> 1463053352.79430795 Atomic (133.64930s) started
T02 >> 1463053352.79714489 XC Correction (0.00068s) started
T02 << 1463053352.79716301 XC Correction (0.00069s) stopped
T02 << 1463053361.85333109 Atomic (142.70833s) stopped
T02 >> 1463053361.85347605 Communicate (84.02302s) started
T02 << 1463053366.61270809 Communicate (88.78226s) stopped
T02 << 1463053366.61273408 Hamiltonian (982.56037s) stopped
T02 << 1463053366.61274600 LCAO WFS Initialize (1246.64135s) stopped
T02 << 1463053366.62475801 Initialization (2221.53475s) stopped
T02 >> 1463053366.65135002 SCF-cycle (12980.35331s) started
T02 >> 1463053366.65139008 LCAO eigensolver (7127.17709s) started
T02 >> 1463053366.65140295 Potential matrix (153.99197s) started
T02 << 1463053368.10351706 Potential matrix (155.44408s) stopped
T02 >> 1463053368.10358810 DistributedAtomicCorrection (78.57161s) started
T02 << 1463053368.84934211 DistributedAtomicCorrection (79.31736s) stopped
T02 >> 1463053368.84938788 Distribute overlap matrix (713.91868s) started
T02 >> 1463053368.84942508 blocked summation (474.84907s) started
T02 << 1463053373.84518409 blocked summation (479.84483s) stopped
T02 >> 1463053373.85466409 Scalapack redistribute (238.02723s) started
T02 << 1463053375.77669597 Scalapack redistribute (239.94926s) stopped
T02 << 1463053375.77679610 Distribute overlap matrix (720.84609s) stopped
T02 >> 1463053375.78068995 Blacs Orbital Layouts (5882.46399s) started
T02 >> 1463053375.78894091 General diagonalize (5850.51314s) started
T02 << 1463053429.53193903 General diagonalize (5904.25613s) stopped
T02 >> 1463053429.53198195 Redistribute coefs (0.44654s) started
T02 << 1463053429.53617811 Redistribute coefs (0.45074s) stopped
T02 >> 1463053429.53624105 Send coefs to domains (30.58240s) started
T02 << 1463053430.06738400 Send coefs to domains (31.11355s) stopped
T02 << 1463053430.06777191 Blacs Orbital Layouts (5936.75107s) stopped
T02 >> 1463053430.06780005 Calculate projections (297.71238s) started
T02 << 1463053432.85968900 Calculate projections (300.50427s) stopped
T02 << 1463053432.86004210 LCAO eigensolver (7193.38574s) stopped
T02 >> 1463053434.30443311 Density (1668.58569s) started
T02 >> 1463053434.30444908 Pseudo density (1376.77548s) started
T02 >> 1463053434.30625296 Calculate density matrix (1256.02187s) started
T02 << 1463053449.30990696 Calculate density matrix (1271.02553s) stopped
T02 >> 1463053449.30996609 Construct density (118.96350s) started
T02 << 1463053450.64421701 Construct density (120.29775s) stopped
T02 >> 1463053450.65850306 Symmetrize density (0.00777s) started
T02 << 1463053450.65856099 Symmetrize density (0.00783s) stopped
T02 << 1463053450.66044402 Pseudo density (1393.13147s) stopped
T02 >> 1463053450.66050005 Atomic density matrices (256.25729s) started
T02 << 1463053453.51216006 Atomic density matrices (259.10895s) stopped
T02 >> 1463053453.51219201 Multipole moments (0.81550s) started
T02 << 1463053453.52198792 Multipole moments (0.82530s) stopped
T02 >> 1463053453.52201200 Normalize (0.57846s) started
T02 << 1463053453.52803302 Normalize (0.58449s) stopped
T02 >> 1463053453.52807903 Mix (34.15215s) started
T02 << 1463053453.88600993 Mix (34.51008s) stopped
T02 << 1463053453.88607907 Density (1688.16733s) stopped
T02 >> 1463053453.88611102 Hamiltonian (4034.25793s) started
T02 >> 1463053453.88612604 vbar (2.20020s) started
T02 << 1463053453.91581202 vbar (2.22988s) stopped
T02 >> 1463053453.91596198 XC 3D grid (2463.67807s) started
T02 >> 1463053454.35736299 van der Waals (2382.90173s) started
T02 >> 1463053454.46572804 semilocal (480.99934s) started
T02 << 1463053459.94790411 semilocal (486.48151s) stopped
T02 >> 1463053460.02019501 redistribute (241.62685s) started
T02 << 1463053460.91883302 redistribute (242.52549s) stopped
T02 >> 1463053460.91888309 libvdwxc nonlocal (1644.46423s) started
T02 << 1463053479.40280700 libvdwxc nonlocal (1662.94816s) stopped
T02 >> 1463053479.40287900 redistribute (242.52553s) started
T02 << 1463053480.95281792 redistribute (244.07547s) stopped
T02 << 1463053480.95403790 van der Waals (2409.49840s) stopped
T02 << 1463053481.35873604 XC 3D grid (2491.12085s) stopped
T02 >> 1463053481.35878706 Poisson (526.82956s) started
T02 << 1463053485.70662808 Poisson (531.17740s) stopped
T02 >> 1463053485.70676589 Hartree integrate/restrict (32.93483s) started
T02 << 1463053485.74583697 Hartree integrate/restrict (32.97391s) stopped
T02 >> 1463053485.74596000 Hartree integrate/restrict (32.97399s) started
T02 << 1463053486.17353797 Hartree integrate/restrict (33.40157s) stopped
T02 >> 1463053486.17362309 Atomic (563.25252s) started
T02 >> 1463053486.17659712 XC Correction (0.00318s) started
T02 << 1463053486.17661905 XC Correction (0.00320s) stopped
T02 << 1463053495.27018499 Atomic (572.34908s) stopped
T02 >> 1463053495.27029896 Communicate (445.33895s) started
T02 << 1463053500.04388499 Communicate (450.11254s) stopped
T02 << 1463053500.04391503 Hamiltonian (4080.41574s) stopped
T02 >> 1463053500.04393911 LCAO eigensolver (7193.38576s) started
T02 >> 1463053500.04395199 Potential matrix (155.44412s) started
T02 << 1463053501.49261308 Potential matrix (156.89278s) stopped
T02 >> 1463053501.49270797 DistributedAtomicCorrection (79.31740s) started
T02 << 1463053502.25414801 DistributedAtomicCorrection (80.07884s) stopped
T02 >> 1463053502.25420094 Distribute overlap matrix (720.84610s) started
T02 >> 1463053502.25424290 blocked summation (479.84486s) started
T02 << 1463053507.31450605 blocked summation (484.90512s) stopped
T02 >> 1463053507.32402897 Scalapack redistribute (239.94932s) started
T02 << 1463053509.18441701 Scalapack redistribute (241.80970s) stopped
T02 << 1463053509.18452001 Distribute overlap matrix (727.77642s) stopped
T02 >> 1463053509.18890405 Blacs Orbital Layouts (5936.75109s) started
T02 >> 1463053509.19709492 General diagonalize (5904.25617s) started
T02 << 1463053561.07356191 General diagonalize (5956.13263s) stopped
T02 >> 1463053561.07360601 Redistribute coefs (0.45079s) started
T02 << 1463053561.07835197 Redistribute coefs (0.45554s) stopped
T02 >> 1463053561.07838988 Send coefs to domains (31.11358s) started
T02 << 1463053561.18607497 Send coefs to domains (31.22127s) stopped
T02 << 1463053561.18662000 Blacs Orbital Layouts (5988.74880s) stopped
T02 >> 1463053561.18665695 Calculate projections (300.50432s) started
T02 << 1463053563.97865295 Calculate projections (303.29631s) stopped
T02 << 1463053563.97905993 LCAO eigensolver (7257.32088s) stopped
T02 >> 1463053565.40625906 Density (1688.16735s) started
T02 >> 1463053565.40627289 Pseudo density (1393.13152s) started
T02 >> 1463053565.40848708 Calculate density matrix (1271.02557s) started
T02 << 1463053579.42526102 Calculate density matrix (1285.04234s) stopped
T02 >> 1463053579.42532492 Construct density (120.29780s) started
T02 << 1463053580.76017404 Construct density (121.63265s) stopped
T02 >> 1463053580.77491999 Symmetrize density (0.00785s) started
T02 << 1463053580.77498007 Symmetrize density (0.00791s) stopped
T02 << 1463053580.77691102 Pseudo density (1408.50216s) stopped
T02 >> 1463053580.77696609 Atomic density matrices (259.10897s) started
T02 << 1463053583.63665104 Atomic density matrices (261.96866s) stopped
T02 >> 1463053583.63668394 Multipole moments (0.82531s) started
T02 << 1463053583.64812112 Multipole moments (0.83675s) stopped
T02 >> 1463053583.64814496 Normalize (0.58452s) started
T02 << 1463053583.65397000 Normalize (0.59034s) stopped
T02 >> 1463053583.65404510 Mix (34.51014s) started
T02 << 1463053583.99366093 Mix (34.84976s) stopped
T02 << 1463053583.99371910 Density (1706.75481s) stopped
T02 >> 1463053583.99374700 Hamiltonian (4080.41575s) started
T02 >> 1463053583.99376202 vbar (2.22997s) started
T02 << 1463053584.01833606 vbar (2.25455s) stopped
T02 >> 1463053584.01844692 XC 3D grid (2491.12088s) started
T02 >> 1463053584.51753902 van der Waals (2409.49845s) started
T02 >> 1463053584.61615300 semilocal (486.48160s) started
T02 << 1463053590.09935594 semilocal (491.96480s) stopped
T02 >> 1463053590.17046404 redistribute (244.07553s) started
T02 << 1463053591.05897593 redistribute (244.96404s) stopped
T02 >> 1463053591.05901790 libvdwxc nonlocal (1662.94821s) started
T02 << 1463053609.62847495 libvdwxc nonlocal (1681.51767s) stopped
T02 >> 1463053609.62854099 redistribute (244.96407s) started
T02 << 1463053611.57076192 redistribute (246.90629s) stopped
T02 << 1463053611.57285690 van der Waals (2436.55377s) stopped
T02 << 1463053611.98157501 XC 3D grid (2519.08401s) stopped
T02 >> 1463053611.98162007 Poisson (531.17751s) started
T02 << 1463053616.37623310 Poisson (535.57213s) stopped
T02 >> 1463053616.37629795 Hartree integrate/restrict (33.40161s) started
T02 << 1463053616.41176009 Hartree integrate/restrict (33.43707s) stopped
T02 >> 1463053616.41186404 Hartree integrate/restrict (33.43714s) started
T02 << 1463053616.74472094 Hartree integrate/restrict (33.77000s) stopped
T02 >> 1463053616.74480200 Atomic (572.34911s) started
T02 >> 1463053616.74718189 XC Correction (0.00321s) started
T02 << 1463053616.74719906 XC Correction (0.00323s) stopped
T02 << 1463053625.77428794 Atomic (581.37860s) stopped
T02 >> 1463053625.77436495 Communicate (450.11256s) started
T02 << 1463053629.84124303 Communicate (454.17943s) stopped
T02 << 1463053629.84126902 Hamiltonian (4126.26327s) stopped
T02 >> 1463053629.84128904 LCAO eigensolver (7257.32090s) started
T02 >> 1463053629.84130096 Potential matrix (156.89284s) started
T02 << 1463053631.29009795 Potential matrix (158.34164s) stopped
T02 >> 1463053631.29016709 DistributedAtomicCorrection (80.07888s) started
T02 << 1463053632.04594302 DistributedAtomicCorrection (80.83466s) stopped
T02 >> 1463053632.04598808 Distribute overlap matrix (727.77644s) started
T02 >> 1463053632.04602695 blocked summation (484.90516s) started
T02 << 1463053636.94742703 blocked summation (489.80656s) stopped
T02 >> 1463053636.95689297 Scalapack redistribute (241.80976s) started
T02 << 1463053638.67870808 Scalapack redistribute (243.53157s) stopped
T02 << 1463053638.67877412 Distribute overlap matrix (734.40922s) stopped
T02 >> 1463053638.68338799 Blacs Orbital Layouts (5988.74883s) started
T02 >> 1463053638.69168401 General diagonalize (5956.13267s) started
T02 << 1463053690.88076901 General diagonalize (6008.32175s) stopped
T02 >> 1463053690.88082004 Redistribute coefs (0.45557s) started
T02 << 1463053690.88580894 Redistribute coefs (0.46055s) stopped
T02 >> 1463053690.88585711 Send coefs to domains (31.22131s) started
T02 << 1463053691.31700897 Send coefs to domains (31.65246s) stopped
T02 << 1463053691.31736708 Blacs Orbital Layouts (6041.38281s) stopped
T02 >> 1463053691.31739593 Calculate projections (303.29636s) started
T02 << 1463053694.11031199 Calculate projections (306.08928s) stopped
T02 << 1463053694.11064005 LCAO eigensolver (7321.59025s) stopped
T02 >> 1463053695.52747703 Density (1706.75482s) started
T02 >> 1463053695.52749205 Pseudo density (1408.50220s) started
T02 >> 1463053695.52957201 Calculate density matrix (1285.04239s) started
T02 << 1463053709.56975889 Calculate density matrix (1299.08258s) stopped
T02 >> 1463053709.56981397 Construct density (121.63270s) started
T02 << 1463053710.90984011 Construct density (122.97272s) stopped
T02 >> 1463053710.92443800 Symmetrize density (0.00793s) started
T02 << 1463053710.92449689 Symmetrize density (0.00798s) stopped
T02 << 1463053710.92644906 Pseudo density (1423.90116s) stopped
T02 >> 1463053710.92650294 Atomic density matrices (261.96868s) started
T02 << 1463053713.77047896 Atomic density matrices (264.81266s) stopped
T02 >> 1463053713.77051091 Multipole moments (0.83677s) started
T02 << 1463053713.77995801 Multipole moments (0.84622s) stopped
T02 >> 1463053713.77998090 Normalize (0.59040s) started
T02 << 1463053713.78584290 Normalize (0.59626s) stopped
T02 >> 1463053713.78588796 Mix (34.84982s) started
T02 << 1463053714.11837697 Mix (35.18231s) stopped
T02 << 1463053714.11846089 Density (1725.34581s) stopped
T02 >> 1463053714.11849308 Hamiltonian (4126.26328s) started
T02 >> 1463053714.11850905 vbar (2.25461s) started
T02 << 1463053714.14700699 vbar (2.28311s) stopped
T02 >> 1463053714.14711809 XC 3D grid (2519.08405s) started
T02 >> 1463053714.64369202 van der Waals (2436.55387s) started
T02 >> 1463053714.74570489 semilocal (491.96490s) started
T02 << 1463053720.12752604 semilocal (497.34672s) stopped
T02 >> 1463053720.19726396 redistribute (246.90640s) started
T02 << 1463053721.16707993 redistribute (247.87621s) stopped
T02 >> 1463053721.16711998 libvdwxc nonlocal (1681.51772s) started
T02 << 1463053739.80571294 libvdwxc nonlocal (1700.15631s) stopped
T02 >> 1463053739.80576301 redistribute (247.87624s) started
T02 << 1463053741.72099400 redistribute (249.79147s) stopped
T02 << 1463053741.72213292 van der Waals (2463.63231s) stopped
T02 << 1463053742.12598491 XC 3D grid (2547.06291s) stopped
T02 >> 1463053742.12603211 Poisson (535.57217s) started
T02 << 1463053747.91619992 Poisson (541.36234s) stopped
T02 >> 1463053747.91630697 Hartree integrate/restrict (33.77003s) started
T02 << 1463053747.95240402 Hartree integrate/restrict (33.80613s) stopped
T02 >> 1463053747.95247412 Hartree integrate/restrict (33.80617s) started
T02 << 1463053748.30395198 Hartree integrate/restrict (34.15765s) stopped
T02 >> 1463053748.30402589 Atomic (581.37862s) started
T02 >> 1463053748.30629611 XC Correction (0.00324s) started
T02 << 1463053748.30631590 XC Correction (0.00326s) stopped
T02 << 1463053756.79549003 Atomic (589.87008s) stopped
T02 >> 1463053756.79556894 Communicate (454.17945s) started
T02 << 1463053761.04338408 Communicate (458.42727s) stopped
T02 << 1463053761.04342008 Hamiltonian (4173.18821s) stopped
T02 >> 1463053761.04344296 LCAO eigensolver (7321.59027s) started
T02 >> 1463053761.04345489 Potential matrix (158.34168s) started
T02 << 1463053762.48739409 Potential matrix (159.78561s) stopped
T02 >> 1463053762.48746490 DistributedAtomicCorrection (80.83469s) started
T02 << 1463053763.24808598 DistributedAtomicCorrection (81.59531s) stopped
T02 >> 1463053763.24813008 Distribute overlap matrix (734.40924s) started
T02 >> 1463053763.24816895 blocked summation (489.80659s) started
T02 << 1463053768.02871394 blocked summation (494.58713s) stopped
T02 >> 1463053768.03893399 Scalapack redistribute (243.53161s) started
T02 << 1463053769.92211509 Scalapack redistribute (245.41479s) stopped
T02 << 1463053769.92218709 Distribute overlap matrix (741.08329s) stopped
T02 >> 1463053769.92651796 Blacs Orbital Layouts (6041.38283s) started
T02 >> 1463053769.93491411 General diagonalize (6008.32179s) started
T02 << 1463053824.20483494 General diagonalize (6062.59171s) stopped
T02 >> 1463053824.20488811 Redistribute coefs (0.46059s) started
T02 << 1463053824.20984197 Redistribute coefs (0.46555s) stopped
T02 >> 1463053824.20988894 Send coefs to domains (31.65250s) started
T02 << 1463053824.32653093 Send coefs to domains (31.76915s) stopped
T02 << 1463053824.32702994 Blacs Orbital Layouts (6095.78334s) stopped
T02 >> 1463053824.32706094 Calculate projections (306.08932s) started
T02 << 1463053827.12221599 Calculate projections (308.88448s) stopped
T02 << 1463053827.12244892 LCAO eigensolver (7387.66927s) stopped
T02 >> 1463053828.53873110 Density (1725.34582s) started
T02 >> 1463053828.53874707 Pseudo density (1423.90120s) started
T02 >> 1463053828.54113197 Calculate density matrix (1299.08262s) started
T02 << 1463053842.61322308 Calculate density matrix (1313.15471s) stopped
T02 >> 1463053842.61329198 Construct density (122.97278s) started
T02 << 1463053843.94749808 Construct density (124.30698s) stopped
T02 >> 1463053843.96329498 Symmetrize density (0.00800s) started
T02 << 1463053843.96336508 Symmetrize density (0.00807s) stopped
T02 << 1463053843.96563697 Pseudo density (1439.32809s) stopped
T02 >> 1463053843.96570897 Atomic density matrices (264.81268s) started
T02 << 1463053846.77568102 Atomic density matrices (267.62266s) stopped
T02 >> 1463053846.77571797 Multipole moments (0.84623s) started
T02 << 1463053846.78574300 Multipole moments (0.85626s) stopped
T02 >> 1463053846.78576803 Normalize (0.59630s) started
T02 << 1463053846.79219007 Normalize (0.60272s) stopped
T02 >> 1463053846.79224110 Mix (35.18239s) started
T02 << 1463053847.15710807 Mix (35.54725s) stopped
T02 << 1463053847.15718102 Density (1743.96427s) stopped
T02 >> 1463053847.15721297 Hamiltonian (4173.18822s) started
T02 >> 1463053847.15722895 vbar (2.28317s) started
T02 << 1463053847.17947507 vbar (2.30542s) stopped
T02 >> 1463053847.17958999 XC 3D grid (2547.06295s) started
T02 >> 1463053847.66240191 van der Waals (2463.63236s) started
T02 >> 1463053847.76017094 semilocal (497.34684s) started
T02 << 1463053853.12220502 semilocal (502.70888s) stopped
T02 >> 1463053853.19756508 redistribute (249.79154s) started
T02 << 1463053854.21549702 redistribute (250.80948s) stopped
T02 >> 1463053854.21554995 libvdwxc nonlocal (1700.15635s) started
T02 << 1463053872.34934306 libvdwxc nonlocal (1718.29014s) stopped
T02 >> 1463053872.34940910 redistribute (250.80952s) started
T02 << 1463053874.28437901 redistribute (252.74449s) stopped
T02 << 1463053874.28553391 van der Waals (2490.25549s) stopped
T02 << 1463053874.70193696 XC 3D grid (2574.58530s) stopped
T02 >> 1463053874.70197892 Poisson (541.36242s) started
T02 << 1463053879.04816198 Poisson (545.70861s) stopped
T02 >> 1463053879.04824996 Hartree integrate/restrict (34.15768s) started
T02 << 1463053879.08403611 Hartree integrate/restrict (34.19347s) stopped
T02 >> 1463053879.08413005 Hartree integrate/restrict (34.19353s) started
T02 << 1463053879.41253495 Hartree integrate/restrict (34.52194s) stopped
T02 >> 1463053879.41262698 Atomic (589.87011s) started
T02 >> 1463053879.41494989 XC Correction (0.00327s) started
T02 << 1463053879.41497302 XC Correction (0.00330s) stopped
T02 << 1463053887.47687101 Atomic (597.93435s) stopped
T02 >> 1463053887.47696710 Communicate (458.42729s) started
T02 << 1463053892.18968391 Communicate (463.14001s) stopped
T02 << 1463053892.18971705 Hamiltonian (4218.22073s) stopped
T02 >> 1463053892.18974090 LCAO eigensolver (7387.66929s) started
T02 >> 1463053892.18975401 Potential matrix (159.78566s) started
T02 << 1463053893.63142490 Potential matrix (161.22733s) stopped
T02 >> 1463053893.63150811 DistributedAtomicCorrection (81.59535s) started
T02 << 1463053894.38950300 DistributedAtomicCorrection (82.35335s) stopped
T02 >> 1463053894.38954711 Distribute overlap matrix (741.08330s) started
T02 >> 1463053894.38958693 blocked summation (494.58717s) started
T02 << 1463053899.24209690 blocked summation (499.43968s) stopped
T02 >> 1463053899.25092793 Scalapack redistribute (245.41483s) started
T02 << 1463053901.06325412 Scalapack redistribute (247.22716s) stopped
T02 << 1463053901.06331396 Distribute overlap matrix (747.75707s) stopped
T02 >> 1463053901.06776595 Blacs Orbital Layouts (6095.78336s) started
T02 >> 1463053901.07599807 General diagonalize (6062.59176s) started
T02 << 1463053954.84214306 General diagonalize (6116.35790s) stopped
T02 >> 1463053954.84218502 Redistribute coefs (0.46558s) started
T02 << 1463053954.84647989 Redistribute coefs (0.46988s) stopped
T02 >> 1463053954.84651899 Send coefs to domains (31.76919s) started
T02 << 1463053955.39194703 Send coefs to domains (32.31462s) stopped
T02 << 1463053955.39232302 Blacs Orbital Layouts (6150.10792s) stopped
T02 >> 1463053955.39235091 Calculate projections (308.88454s) started
T02 << 1463053958.19059992 Calculate projections (311.68278s) stopped
T02 << 1463053958.19078302 LCAO eigensolver (7453.67033s) stopped
T02 << 1463053959.62796497 SCF-cycle (13573.32992s) stopped
T02 >> 1463053963.78229904 Force calculation (1539.00457s) started
T02 >> 1463053963.78237605 LCAO forces (1240.47799s) started
T02 >> 1463053963.78273892 Initial (0.00043s) started
T02 << 1463053963.78274989 Initial (0.00044s) stopped
T02 >> 1463053963.78929901 Get density matrix (665.71442s) started
T02 << 1463053972.98759604 Get density matrix (674.91272s) stopped
T02 >> 1463053972.98766398 Potential (175.22451s) started
T02 << 1463053982.72183108 Potential (184.95867s) stopped
T02 >> 1463053982.72188497 Get density matrix (674.91277s) started
T02 << 1463054010.33177900 Get density matrix (702.52267s) stopped
T02 >> 1463054010.33184791 Prepare TCI loop (41.56669s) started
T02 >> 1463054010.33238196 Get neighbors (38.15192s) started
T02 << 1463054012.33191800 Get neighbors (40.15145s) stopped
T02 >> 1463054012.33284712 broadcast dH (3.39754s) started
T02 << 1463054012.84368110 broadcast dH (3.90838s) stopped
T02 << 1463054012.84372211 Prepare TCI loop (44.07857s) stopped
T02 >> 1463054012.84374189 Not so complicated loop (114.24579s) started
T02 << 1463054019.07554698 Not so complicated loop (120.47759s) stopped
T02 >> 1463054019.19641590 Complicated loop (241.10574s) started
T02 << 1463054032.38881207 Complicated loop (254.29814s) stopped
T02 >> 1463054032.39761710 Wait for sum (0.00193s) started
T02 << 1463054032.39770699 Wait for sum (0.00202s) stopped
T02 << 1463054032.39772201 LCAO forces (1309.09334s) stopped
T02 << 1463054050.16721392 Force calculation (1625.38948s) stopped
T02 >> 1463054050.18483996 Initialization (2221.53478s) started
T02 << 1463054050.18503308 Initialization (2221.53497s) stopped
T02 >> 1463054050.18528509 Initialization (2221.53499s) started
T02 << 1463054050.18542695 Initialization (2221.53513s) stopped
T02 >> 1463054050.18556905 Initialization (2221.53514s) started
T02 << 1463054050.18571401 Initialization (2221.53529s) stopped
T02 >> 1463054070.57505989 Initialization (2221.53531s) started
T02 >> 1463054070.63549209 Basic WFS set positions (1.82068s) started
T02 >> 1463054070.63551688 Redistribute (0.00747s) started
T02 << 1463054070.63713694 Redistribute (0.00909s) stopped
T02 << 1463054070.75011110 Basic WFS set positions (1.93530s) stopped
T02 >> 1463054070.75014210 Basis functions set positions (37.58663s) started
T02 << 1463054072.97254801 Basis functions set positions (39.80904s) stopped
T02 >> 1463054072.97317004 TCI: Calculate S, T, P (348.90023s) started
T02 << 1463054092.33239698 TCI: Calculate S, T, P (368.25945s) stopped
T02 >> 1463054092.33248591 blocked summation (450.68809s) started
T02 << 1463054124.59284711 blocked summation (482.94845s) stopped
T02 >> 1463054124.60255504 Scalapack redistribute (95.00470s) started
T02 << 1463054129.37773299 Scalapack redistribute (99.77988s) stopped
T02 >> 1463054129.37870193 blocked summation (482.94849s) started
T02 << 1463054130.45137906 blocked summation (484.02116s) stopped
T02 >> 1463054130.46030593 Scalapack redistribute (99.77994s) started
T02 << 1463054130.74830604 Scalapack redistribute (100.06794s) stopped
T02 >> 1463054130.75027895 Redistribute (0.02552s) started
T02 << 1463054130.75101495 Redistribute (0.02625s) stopped
T02 >> 1463054132.55450797 Redistribute (0.02627s) started
T02 << 1463054132.55514908 Redistribute (0.02691s) stopped
T02 >> 1463054132.56996799 LCAO WFS Initialize (1246.64136s) started
T02 >> 1463054132.57003403 Density initialize from wavefunctions (263.09935s) started
T02 >> 1463054132.57466197 Calculate density matrix (181.90451s) started
T02 << 1463054142.55568504 Calculate density matrix (191.88554s) stopped
T02 >> 1463054142.55575109 Construct density (24.05077s) started
T02 << 1463054143.87972212 Construct density (25.37474s) stopped
T02 >> 1463054143.89346004 Symmetrize density (0.00150s) started
T02 << 1463054143.89351702 Symmetrize density (0.00156s) stopped
T02 << 1463054146.94826102 Density initialize from wavefunctions (277.47758s) stopped
T02 >> 1463054146.94853091 Hamiltonian (982.56038s) started
T02 >> 1463054146.94854903 vbar (0.45378s) started
T02 << 1463054146.96834898 vbar (0.47358s) stopped
T02 >> 1463054146.96845102 XC 3D grid (524.72369s) started
T02 >> 1463054147.43748093 van der Waals (507.86231s) started
T02 >> 1463054147.54568410 semilocal (103.78740s) started
T02 << 1463054152.99703193 semilocal (109.23875s) stopped
T02 >> 1463054153.06549811 redistribute (50.46024s) started
T02 << 1463054154.02624393 redistribute (51.42099s) stopped
T02 >> 1463054154.02633190 libvdwxc nonlocal (350.26472s) started
T02 << 1463054172.69161892 libvdwxc nonlocal (368.93001s) stopped
T02 >> 1463054172.69171596 redistribute (51.42103s) started
T02 << 1463054174.26307201 redistribute (52.99238s) stopped
T02 << 1463054174.26443410 van der Waals (534.68927s) stopped
T02 << 1463054174.67095900 XC 3D grid (552.42620s) stopped
T02 >> 1463054174.67101002 Poisson (218.66560s) started
T02 << 1463054185.30249810 Poisson (229.29709s) stopped
T02 >> 1463054185.30260205 Hartree integrate/restrict (7.19816s) started
T02 << 1463054185.34428596 Hartree integrate/restrict (7.23985s) stopped
T02 >> 1463054185.34433889 Hartree integrate/restrict (7.23988s) started
T02 << 1463054185.66358304 Hartree integrate/restrict (7.55913s) stopped
T02 >> 1463054185.66367292 Atomic (142.70835s) started
T02 >> 1463054185.66732907 XC Correction (0.00071s) started
T02 << 1463054185.66735911 XC Correction (0.00074s) stopped
T02 << 1463054194.71075892 Atomic (151.75544s) stopped
T02 >> 1463054194.71096301 Communicate (88.78227s) started
T02 << 1463054200.08165693 Communicate (94.15297s) stopped
T02 << 1463054200.08170104 Hamiltonian (1035.69355s) stopped
T02 << 1463054200.08171511 LCAO WFS Initialize (1314.15311s) stopped
T02 << 1463054200.09470010 Initialization (2351.05495s) stopped
T02 >> 1463054200.12309599 SCF-cycle (13573.32994s) started
T02 >> 1463054200.12314606 LCAO eigensolver (7453.67035s) started
T02 >> 1463054200.12315893 Potential matrix (161.22737s) started
T02 << 1463054201.56008911 Potential matrix (162.66430s) stopped
T02 >> 1463054201.56017709 DistributedAtomicCorrection (82.35338s) started
T02 << 1463054202.34531689 DistributedAtomicCorrection (83.13852s) stopped
T02 >> 1463054202.34536910 Distribute overlap matrix (747.75708s) started
T02 >> 1463054202.34541297 blocked summation (499.43971s) started
T02 << 1463054207.51878190 blocked summation (504.61308s) stopped
T02 >> 1463054207.52893901 Scalapack redistribute (247.22719s) started
T02 << 1463054209.23630691 Scalapack redistribute (248.93456s) stopped
T02 << 1463054209.23642111 Distribute overlap matrix (754.64814s) stopped
T02 >> 1463054209.24092507 Blacs Orbital Layouts (6150.10793s) started
T02 >> 1463054209.24858689 General diagonalize (6116.35793s) started
T02 << 1463054262.17625999 General diagonalize (6169.28561s) stopped
T02 >> 1463054262.17631292 Redistribute coefs (0.46991s) started
T02 << 1463054262.18064690 Redistribute coefs (0.47424s) stopped
T02 >> 1463054262.18070698 Send coefs to domains (32.31466s) started
T02 << 1463054262.32799697 Send coefs to domains (32.46195s) stopped
T02 << 1463054262.32824111 Blacs Orbital Layouts (6203.19525s) stopped
T02 >> 1463054262.32827806 Calculate projections (311.68284s) started
T02 << 1463054265.06261492 Calculate projections (314.41717s) stopped
T02 << 1463054265.06298709 LCAO eigensolver (7518.61019s) stopped
T02 >> 1463054266.56925988 Density (1743.96429s) started
T02 >> 1463054266.56927705 Pseudo density (1439.32815s) started
T02 >> 1463054266.57184100 Calculate density matrix (1313.15475s) started
T02 << 1463054280.63709593 Calculate density matrix (1327.22001s) stopped
T02 >> 1463054280.63717890 Construct density (124.30704s) started
T02 << 1463054281.97953510 Construct density (125.64940s) stopped
T02 >> 1463054281.99598908 Symmetrize density (0.00809s) started
T02 << 1463054281.99606991 Symmetrize density (0.00817s) stopped
T02 << 1463054281.99836898 Pseudo density (1454.75724s) stopped
T02 >> 1463054281.99843597 Atomic density matrices (267.62269s) started
T02 << 1463054284.84550095 Atomic density matrices (270.46975s) stopped
T02 >> 1463054284.84553790 Multipole moments (0.85627s) started
T02 << 1463054284.85565495 Multipole moments (0.86639s) stopped
T02 >> 1463054284.85567999 Normalize (0.60276s) started
T02 << 1463054284.86177111 Normalize (0.60885s) stopped
T02 >> 1463054284.86181593 Mix (35.54732s) started
T02 << 1463054285.19448590 Mix (35.87999s) stopped
T02 << 1463054285.19454408 Density (1762.58957s) stopped
T02 >> 1463054285.19457197 Hamiltonian (4218.22074s) started
T02 >> 1463054285.19458699 vbar (2.30548s) started
T02 << 1463054285.22562695 vbar (2.33652s) stopped
T02 >> 1463054285.22571492 XC 3D grid (2574.58533s) started
T02 >> 1463054285.68372607 van der Waals (2490.25555s) started
T02 >> 1463054285.79098892 semilocal (502.70898s) started
T02 << 1463054291.16182303 semilocal (508.07982s) stopped
T02 >> 1463054291.23051095 redistribute (252.74456s) started
T02 << 1463054292.23558998 redistribute (253.74964s) stopped
T02 >> 1463054292.23564601 libvdwxc nonlocal (1718.29019s) started
T02 << 1463054310.99920297 libvdwxc nonlocal (1737.05375s) stopped
T02 >> 1463054310.99926996 redistribute (253.74968s) started
T02 << 1463054312.65283108 redistribute (255.40324s) stopped
T02 << 1463054312.65404391 van der Waals (2517.22586s) stopped
T02 << 1463054313.07499409 XC 3D grid (2602.43461s) stopped
T02 >> 1463054313.07505488 Poisson (545.70867s) started
T02 << 1463054318.94784594 Poisson (551.58147s) stopped
T02 >> 1463054318.94795489 Hartree integrate/restrict (34.52199s) started
T02 << 1463054318.98751092 Hartree integrate/restrict (34.56154s) stopped
T02 >> 1463054318.98756003 Hartree integrate/restrict (34.56157s) started
T02 << 1463054319.35429001 Hartree integrate/restrict (34.92830s) stopped
T02 >> 1463054319.35437799 Atomic (597.93437s) started
T02 >> 1463054319.35728407 XC Correction (0.00331s) started
T02 << 1463054319.35731292 XC Correction (0.00334s) stopped
T02 << 1463054328.40108109 Atomic (606.98108s) stopped
T02 >> 1463054328.40119791 Communicate (463.14003s) started
T02 << 1463054333.53692508 Communicate (468.27576s) stopped
T02 << 1463054333.53695989 Hamiltonian (4266.56313s) stopped
T02 >> 1463054333.53698397 LCAO eigensolver (7518.61021s) started
T02 >> 1463054333.53699803 Potential matrix (162.66436s) started
T02 << 1463054334.97577906 Potential matrix (164.10314s) stopped
T02 >> 1463054334.97586393 DistributedAtomicCorrection (83.13856s) started
T02 << 1463054335.78638005 DistributedAtomicCorrection (83.94908s) stopped
T02 >> 1463054335.78643298 Distribute overlap matrix (754.64815s) started
T02 >> 1463054335.78647900 blocked summation (504.61312s) started
T02 << 1463054340.84746909 blocked summation (509.67411s) stopped
T02 >> 1463054340.85753608 Scalapack redistribute (248.93462s) started
T02 << 1463054342.66682100 Scalapack redistribute (250.74390s) stopped
T02 << 1463054342.66691709 Distribute overlap matrix (761.52863s) stopped
T02 >> 1463054342.67124009 Blacs Orbital Layouts (6203.19527s) started
T02 >> 1463054342.67911601 General diagonalize (6169.28565s) started
T02 << 1463054398.53514194 General diagonalize (6225.14168s) stopped
T02 >> 1463054398.53519392 Redistribute coefs (0.47429s) started
T02 << 1463054398.53954697 Redistribute coefs (0.47864s) stopped
T02 >> 1463054398.53959990 Send coefs to domains (32.46200s) started
T02 << 1463054398.66973090 Send coefs to domains (32.59213s) stopped
T02 << 1463054398.66996288 Blacs Orbital Layouts (6259.19399s) stopped
T02 >> 1463054398.66999698 Calculate projections (314.41724s) started
T02 << 1463054401.40385103 Calculate projections (317.15109s) stopped
T02 << 1463054401.40421796 LCAO eigensolver (7586.47745s) stopped
T02 >> 1463054402.91084099 Density (1762.58958s) started
T02 >> 1463054402.91085696 Pseudo density (1454.75729s) started
T02 >> 1463054402.91361403 Calculate density matrix (1327.22006s) started
T02 << 1463054417.15336704 Calculate density matrix (1341.45982s) stopped
T02 >> 1463054417.15344000 Construct density (125.64946s) started
T02 << 1463054418.49266911 Construct density (126.98869s) stopped
T02 >> 1463054418.50871301 Symmetrize density (0.00819s) started
T02 << 1463054418.50879312 Symmetrize density (0.00827s) stopped
T02 << 1463054418.51108289 Pseudo density (1470.35752s) stopped
T02 >> 1463054418.51114798 Atomic density matrices (270.46978s) started
T02 << 1463054421.44747901 Atomic density matrices (273.40611s) stopped
T02 >> 1463054421.44751811 Multipole moments (0.86641s) started
T02 << 1463054421.45770597 Multipole moments (0.87660s) stopped
T02 >> 1463054421.45773005 Normalize (0.60888s) started
T02 << 1463054421.46413803 Normalize (0.61529s) stopped
T02 >> 1463054421.46418500 Mix (35.88005s) started
T02 << 1463054421.85118389 Mix (36.26705s) stopped
T02 << 1463054421.85123897 Density (1781.52998s) stopped
T02 >> 1463054421.85126591 Hamiltonian (4266.56314s) started
T02 >> 1463054421.85127997 vbar (2.33657s) started
T02 << 1463054421.87644100 vbar (2.36173s) stopped
T02 >> 1463054421.87659192 XC 3D grid (2602.43466s) started
T02 >> 1463054422.33557391 van der Waals (2517.22592s) started
T02 >> 1463054422.44188690 semilocal (508.07995s) started
T02 << 1463054427.81393504 semilocal (513.45200s) stopped
T02 >> 1463054427.88467598 redistribute (255.40330s) started
T02 << 1463054428.87466908 redistribute (256.39329s) stopped
T02 >> 1463054428.87472105 libvdwxc nonlocal (1737.05380s) started
T02 << 1463054447.09604192 libvdwxc nonlocal (1755.27512s) stopped
T02 >> 1463054447.09611607 redistribute (256.39333s) started
T02 << 1463054448.85744596 redistribute (258.15466s) stopped
T02 << 1463054448.85887504 van der Waals (2543.74922s) stopped
T02 << 1463054449.26159811 XC 3D grid (2629.81967s) stopped
T02 >> 1463054449.26166797 Poisson (551.58155s) started
T02 << 1463054455.09991693 Poisson (557.41980s) stopped
T02 >> 1463054455.10000992 Hartree integrate/restrict (34.92834s) started
T02 << 1463054455.13922310 Hartree integrate/restrict (34.96756s) stopped
T02 >> 1463054455.13932204 Hartree integrate/restrict (34.96763s) started
T02 << 1463054455.46516204 Hartree integrate/restrict (35.29347s) stopped
T02 >> 1463054455.46527290 Atomic (606.98111s) started
T02 >> 1463054455.46793008 XC Correction (0.00335s) started
T02 << 1463054455.46795201 XC Correction (0.00337s) stopped
T02 << 1463054464.29025698 Atomic (615.80609s) stopped
T02 >> 1463054464.29035211 Communicate (468.27578s) started
T02 << 1463054468.57928801 Communicate (472.56472s) stopped
T02 << 1463054468.57931900 Hamiltonian (4313.29119s) stopped
T02 >> 1463054468.57934308 LCAO eigensolver (7586.47747s) started
T02 >> 1463054468.57935596 Potential matrix (164.10319s) started
T02 << 1463054470.01107311 Potential matrix (165.53490s) stopped
T02 >> 1463054470.01116109 DistributedAtomicCorrection (83.94912s) started
T02 << 1463054470.80689812 DistributedAtomicCorrection (84.74486s) stopped
T02 >> 1463054470.80695200 Distribute overlap matrix (761.52865s) started
T02 >> 1463054470.80699706 blocked summation (509.67414s) started
T02 << 1463054475.75650311 blocked summation (514.62365s) stopped
T02 >> 1463054475.76722789 Scalapack redistribute (250.74396s) started
T02 << 1463054477.55490804 Scalapack redistribute (252.53164s) stopped
T02 << 1463054477.55501103 Distribute overlap matrix (768.27671s) stopped
T02 >> 1463054477.55932212 Blacs Orbital Layouts (6259.19402s) started
T02 >> 1463054477.56739402 General diagonalize (6225.14172s) started
T02 << 1463054530.26714301 General diagonalize (6277.84147s) stopped
T02 >> 1463054530.26719594 Redistribute coefs (0.47869s) started
T02 << 1463054530.27159595 Redistribute coefs (0.48309s) stopped
T02 >> 1463054530.27165198 Send coefs to domains (32.59218s) started
T02 << 1463054530.42096496 Send coefs to domains (32.74149s) stopped
T02 << 1463054530.42123890 Blacs Orbital Layouts (6312.05593s) stopped
T02 >> 1463054530.42127395 Calculate projections (317.15115s) started
T02 << 1463054533.15746498 Calculate projections (319.88734s) stopped
T02 << 1463054533.15767908 LCAO eigensolver (7651.05580s) stopped
T02 >> 1463054534.65255499 Density (1781.52999s) started
T02 >> 1463054534.65257096 Pseudo density (1470.35757s) started
T02 >> 1463054534.65508509 Calculate density matrix (1341.45986s) started
T02 << 1463054548.68221092 Calculate density matrix (1355.48699s) stopped
T02 >> 1463054548.68227601 Construct density (126.98875s) started
T02 << 1463054550.01772594 Construct density (128.32420s) stopped
T02 >> 1463054550.03377891 Symmetrize density (0.00829s) started
T02 << 1463054550.03384900 Symmetrize density (0.00836s) stopped
T02 << 1463054550.03614092 Pseudo density (1485.74114s) stopped
T02 >> 1463054550.03620410 Atomic density matrices (273.40614s) started
T02 << 1463054552.97230196 Atomic density matrices (276.34224s) stopped
T02 >> 1463054552.97234011 Multipole moments (0.87661s) started
T02 << 1463054552.98377490 Multipole moments (0.88805s) stopped
T02 >> 1463054552.98379898 Normalize (0.61532s) started
T02 << 1463054552.99027896 Normalize (0.62180s) stopped
T02 >> 1463054552.99032903 Mix (36.26710s) started
T02 << 1463054553.35786891 Mix (36.63464s) stopped
T02 << 1463054553.35793400 Density (1800.23537s) stopped
T02 >> 1463054553.35796404 Hamiltonian (4313.29120s) started
T02 >> 1463054553.35797906 vbar (2.36182s) started
T02 << 1463054553.38327289 vbar (2.38711s) stopped
T02 >> 1463054553.38340092 XC 3D grid (2629.81972s) started
T02 >> 1463054553.84809899 van der Waals (2543.74930s) started
T02 >> 1463054553.95480490 semilocal (513.45206s) started
T02 << 1463054559.33084011 semilocal (518.82810s) stopped
T02 >> 1463054559.40071106 redistribute (258.15473s) started
T02 << 1463054560.41233897 redistribute (259.16635s) stopped
T02 >> 1463054560.41238999 libvdwxc nonlocal (1755.27518s) started
T02 << 1463054579.58817697 libvdwxc nonlocal (1774.45096s) stopped
T02 >> 1463054579.58824301 redistribute (259.16639s) started
T02 << 1463054581.26400208 redistribute (260.84215s) stopped
T02 << 1463054581.26536202 van der Waals (2571.16657s) stopped
T02 << 1463054581.69729304 XC 3D grid (2658.13362s) stopped
T02 >> 1463054581.69734907 Poisson (557.41987s) started
T02 << 1463054587.74662709 Poisson (563.46915s) stopped
T02 >> 1463054587.74672508 Hartree integrate/restrict (35.29352s) started
T02 << 1463054587.78820801 Hartree integrate/restrict (35.33501s) stopped
T02 >> 1463054587.78825593 Hartree integrate/restrict (35.33504s) started
T02 << 1463054588.12110901 Hartree integrate/restrict (35.66789s) stopped
T02 >> 1463054588.12120390 Atomic (615.80612s) started
T02 >> 1463054588.12393403 XC Correction (0.00338s) started
T02 << 1463054588.12395692 XC Correction (0.00341s) stopped
T02 << 1463054596.48277497 Atomic (624.16769s) stopped
T02 >> 1463054596.48287296 Communicate (472.56474s) started
T02 << 1463054600.89587593 Communicate (476.97774s) stopped
T02 << 1463054600.89590406 Hamiltonian (4360.82914s) stopped
T02 >> 1463054600.89592695 LCAO eigensolver (7651.05582s) started
T02 >> 1463054600.89598107 Potential matrix (165.53495s) started
T02 << 1463054602.32960105 Potential matrix (166.96857s) stopped
T02 >> 1463054602.32970595 DistributedAtomicCorrection (84.74490s) started
T02 << 1463054603.11062598 DistributedAtomicCorrection (85.52582s) stopped
T02 >> 1463054603.11068106 Distribute overlap matrix (768.27672s) started
T02 >> 1463054603.11072707 blocked summation (514.62369s) started
T02 << 1463054607.97663212 blocked summation (519.48959s) stopped
T02 >> 1463054607.98667192 Scalapack redistribute (252.53170s) started
T02 << 1463054609.86824799 Scalapack redistribute (254.41328s) stopped
T02 << 1463054609.86830902 Distribute overlap matrix (775.03435s) stopped
T02 >> 1463054609.87287688 Blacs Orbital Layouts (6312.05595s) started
T02 >> 1463054609.88066912 General diagonalize (6277.84151s) started
T02 << 1463054664.50293303 General diagonalize (6332.46377s) stopped
T02 >> 1463054664.50298500 Redistribute coefs (0.48313s) started
T02 << 1463054664.50730705 Redistribute coefs (0.48745s) stopped
T02 >> 1463054664.50736499 Send coefs to domains (32.74153s) started
T02 << 1463054664.66099310 Send coefs to domains (32.89516s) stopped
T02 << 1463054664.66125703 Blacs Orbital Layouts (6366.84433s) stopped
T02 >> 1463054664.66128993 Calculate projections (319.88741s) started
T02 << 1463054667.39907408 Calculate projections (322.62519s) stopped
T02 << 1463054667.39927793 LCAO eigensolver (7717.55917s) stopped
T02 >> 1463054668.89489889 Density (1800.23539s) started
T02 >> 1463054668.89491510 Pseudo density (1485.74119s) started
T02 >> 1463054668.89746809 Calculate density matrix (1355.48703s) started
T02 << 1463054683.07818699 Calculate density matrix (1369.66774s) stopped
T02 >> 1463054683.07825398 Construct density (128.32426s) started
T02 << 1463054684.41550398 Construct density (129.66151s) stopped
T02 >> 1463054684.43135190 Symmetrize density (0.00838s) started
T02 << 1463054684.43142200 Symmetrize density (0.00845s) stopped
T02 << 1463054684.43372512 Pseudo density (1501.28000s) stopped
T02 >> 1463054684.43379092 Atomic density matrices (276.34227s) started
T02 << 1463054687.38734102 Atomic density matrices (279.29582s) stopped
T02 >> 1463054687.38737988 Multipole moments (0.88806s) started
T02 << 1463054687.39928198 Multipole moments (0.89997s) stopped
T02 >> 1463054687.39930701 Normalize (0.62184s) started
T02 << 1463054687.40575004 Normalize (0.62828s) stopped
T02 >> 1463054687.40580297 Mix (36.63470s) started
T02 << 1463054687.83680391 Mix (37.06571s) stopped
T02 << 1463054687.83685398 Density (1819.17734s) stopped
T02 >> 1463054687.83688092 Hamiltonian (4360.82916s) started
T02 >> 1463054687.83689499 vbar (2.38718s) started
T02 << 1463054687.86556792 vbar (2.41585s) stopped
T02 >> 1463054687.86583209 XC 3D grid (2658.13366s) started
T02 >> 1463054688.32027507 van der Waals (2571.16663s) started
T02 >> 1463054688.42533898 semilocal (518.82821s) started
T02 << 1463054693.77808499 semilocal (524.18095s) stopped
T02 >> 1463054693.84460211 redistribute (260.84224s) started
T02 << 1463054694.84784508 redistribute (261.84548s) stopped
T02 >> 1463054694.84789705 libvdwxc nonlocal (1774.45101s) started
T02 << 1463054713.73968005 libvdwxc nonlocal (1793.34279s) stopped
T02 >> 1463054713.73975611 redistribute (261.84552s) started
T02 << 1463054715.53055096 redistribute (263.63631s) stopped
T02 << 1463054715.53194690 van der Waals (2598.37830s) stopped
T02 << 1463054715.94907188 XC 3D grid (2686.21690s) stopped
T02 >> 1463054715.94911790 Poisson (563.46922s) started
T02 << 1463054720.35756207 Poisson (567.87766s) stopped
T02 >> 1463054720.35763311 Hartree integrate/restrict (35.66793s) started
T02 << 1463054720.39714408 Hartree integrate/restrict (35.70744s) stopped
T02 >> 1463054720.39719105 Hartree integrate/restrict (35.70747s) started
T02 << 1463054720.73468399 Hartree integrate/restrict (36.04496s) stopped
T02 >> 1463054720.73478293 Atomic (624.16772s) started
T02 >> 1463054720.73737407 XC Correction (0.00342s) started
T02 << 1463054720.73739791 XC Correction (0.00344s) stopped
T02 << 1463054728.79953599 Atomic (632.23247s) stopped
T02 >> 1463054728.79965591 Communicate (476.97776s) started
T02 << 1463054733.47615790 Communicate (481.65426s) stopped
T02 << 1463054733.47618890 Hamiltonian (4406.46846s) stopped
T02 >> 1463054733.47621202 LCAO eigensolver (7717.55919s) started
T02 >> 1463054733.47622490 Potential matrix (166.96863s) started
T02 << 1463054734.91440511 Potential matrix (168.40681s) stopped
T02 >> 1463054734.91450500 DistributedAtomicCorrection (85.52587s) started
T02 << 1463054735.68480992 DistributedAtomicCorrection (86.29618s) stopped
T02 >> 1463054735.68486404 Distribute overlap matrix (775.03436s) started
T02 >> 1463054735.68490911 blocked summation (519.48964s) started
T02 << 1463054740.58212209 blocked summation (524.38685s) stopped
T02 >> 1463054740.59165001 Scalapack redistribute (254.41332s) started
T02 << 1463054742.51625109 Scalapack redistribute (256.33792s) stopped
T02 << 1463054742.51633000 Distribute overlap matrix (781.86583s) stopped
T02 >> 1463054742.52137899 Blacs Orbital Layouts (6366.84435s) started
T02 >> 1463054742.52933788 General diagonalize (6332.46381s) started
T02 << 1463054798.29502606 General diagonalize (6388.22950s) stopped
T02 >> 1463054798.29508090 Redistribute coefs (0.48750s) started
T02 << 1463054798.29931593 Redistribute coefs (0.49173s) stopped
T02 >> 1463054798.29938793 Send coefs to domains (32.89521s) started
T02 << 1463054798.75263309 Send coefs to domains (33.34845s) stopped
T02 << 1463054798.75294089 Blacs Orbital Layouts (6423.07591s) stopped
T02 >> 1463054798.75297403 Calculate projections (322.62525s) started
T02 << 1463054801.48801589 Calculate projections (325.36029s) stopped
T02 << 1463054801.48842597 LCAO eigensolver (7785.57140s) stopped
T02 >> 1463054802.98779798 Density (1819.17735s) started
T02 >> 1463054802.98781204 Pseudo density (1501.28005s) started
T02 >> 1463054802.99026394 Calculate density matrix (1369.66779s) started
T02 << 1463054816.91882992 Calculate density matrix (1383.59636s) stopped
T02 >> 1463054816.91894007 Construct density (129.66157s) started
T02 << 1463054818.24393010 Construct density (130.98656s) stopped
T02 >> 1463054818.25718999 Symmetrize density (0.00847s) started
T02 << 1463054818.25724411 Symmetrize density (0.00852s) stopped
T02 << 1463054818.25918102 Pseudo density (1516.55142s) stopped
T02 >> 1463054818.25923300 Atomic density matrices (279.29585s) started
T02 << 1463054821.14655209 Atomic density matrices (282.18317s) stopped
T02 >> 1463054821.14658999 Multipole moments (0.89998s) started
T02 << 1463054821.15709305 Multipole moments (0.91049s) stopped
T02 >> 1463054821.15711808 Normalize (0.62832s) started
T02 << 1463054821.16287398 Normalize (0.63408s) stopped
T02 >> 1463054821.16296792 Mix (37.06576s) started
T02 << 1463054821.56103611 Mix (37.46382s) stopped
T02 << 1463054821.56109810 Density (1837.75065s) stopped
T02 >> 1463054821.56112504 Hamiltonian (4406.46848s) started
T02 >> 1463054821.56113911 vbar (2.41603s) started
T02 << 1463054821.58140492 vbar (2.43630s) stopped
T02 >> 1463054821.58152390 XC 3D grid (2686.21693s) started
T02 >> 1463054822.05286908 van der Waals (2598.37838s) started
T02 >> 1463054822.15935302 semilocal (524.18105s) started
T02 << 1463054827.59843397 semilocal (529.62013s) stopped
T02 >> 1463054827.66581392 redistribute (263.63639s) started
T02 << 1463054828.59829807 redistribute (264.56887s) stopped
T02 >> 1463054828.59836197 libvdwxc nonlocal (1793.34285s) started
T02 << 1463054847.07660294 libvdwxc nonlocal (1811.82109s) stopped
T02 >> 1463054847.07666802 redistribute (264.56890s) started
T02 << 1463054849.04939890 redistribute (266.54163s) stopped
T02 << 1463054849.05093288 van der Waals (2625.37645s) stopped
T02 << 1463054849.45278811 XC 3D grid (2714.08820s) stopped
T02 >> 1463054849.45283008 Poisson (567.87772s) started
T02 << 1463054853.83079410 Poisson (572.25568s) stopped
T02 >> 1463054853.83090711 Hartree integrate/restrict (36.04501s) started
T02 << 1463054853.86757588 Hartree integrate/restrict (36.08168s) stopped
T02 >> 1463054853.86771488 Hartree integrate/restrict (36.08177s) started
T02 << 1463054854.20502305 Hartree integrate/restrict (36.41908s) stopped
T02 >> 1463054854.20513010 Atomic (632.23250s) started
T02 >> 1463054854.20758796 XC Correction (0.00346s) started
T02 << 1463054854.20760608 XC Correction (0.00348s) stopped
T02 << 1463054862.25759912 Atomic (640.28497s) stopped
T02 >> 1463054862.25769591 Communicate (481.65428s) started
T02 << 1463054866.95696402 Communicate (486.35355s) stopped
T02 << 1463054866.95698905 Hamiltonian (4451.86434s) stopped
T02 >> 1463054866.95700908 LCAO eigensolver (7785.57142s) started
T02 >> 1463054866.95702100 Potential matrix (168.40687s) started
T02 << 1463054868.39996409 Potential matrix (169.84981s) stopped
T02 >> 1463054868.40003109 DistributedAtomicCorrection (86.29622s) started
T02 << 1463054869.16316605 DistributedAtomicCorrection (87.05936s) stopped
T02 >> 1463054869.16324210 Distribute overlap matrix (781.86584s) started
T02 >> 1463054869.16326499 blocked summation (524.38689s) started
T02 << 1463054874.03364992 blocked summation (529.25727s) stopped
T02 >> 1463054874.04323006 Scalapack redistribute (256.33796s) started
T02 << 1463054875.90490103 Scalapack redistribute (258.19963s) stopped
T02 << 1463054875.90498710 Distribute overlap matrix (788.60758s) stopped
T02 >> 1463054875.90930700 Blacs Orbital Layouts (6423.07593s) started
T02 >> 1463054875.91714597 General diagonalize (6388.22955s) started
T02 << 1463054927.97148991 General diagonalize (6440.28389s) stopped
T02 >> 1463054927.97153401 Redistribute coefs (0.49179s) started
T02 << 1463054927.97511911 Redistribute coefs (0.49538s) stopped
T02 >> 1463054927.97518492 Send coefs to domains (33.34852s) started
T02 << 1463054928.28332305 Send coefs to domains (33.65666s) stopped
T02 << 1463054928.28358293 Blacs Orbital Layouts (6475.45020s) stopped
T02 >> 1463054928.28361797 Calculate projections (325.36034s) started
T02 << 1463054931.01912808 Calculate projections (328.09585s) stopped
T02 << 1463054931.01944494 LCAO eigensolver (7849.63386s) stopped
T02 << 1463054932.50628495 SCF-cycle (14305.71313s) stopped
T02 >> 1463054936.65696001 Force calculation (1625.38951s) started
T02 >> 1463054936.65703797 LCAO forces (1309.09335s) started
T02 >> 1463054936.65740490 Initial (0.00045s) started
T02 << 1463054936.65741611 Initial (0.00046s) stopped
T02 >> 1463054936.66390991 Get density matrix (702.52271s) started
T02 << 1463054945.81613803 Get density matrix (711.67493s) stopped
T02 >> 1463054945.81620002 Potential (184.95872s) started
T02 << 1463054955.54902291 Potential (194.69154s) stopped
T02 >> 1463054955.54908895 Get density matrix (711.67498s) started
T02 << 1463054983.30571389 Get density matrix (739.43161s) stopped
T02 >> 1463054983.30580592 Prepare TCI loop (44.07858s) started
T02 >> 1463054983.30637407 Get neighbors (40.15151s) started
T02 << 1463054985.61938000 Get neighbors (42.46451s) stopped
T02 >> 1463054985.61964893 broadcast dH (3.90840s) started
T02 << 1463054985.63097405 broadcast dH (3.91973s) stopped
T02 << 1463054985.63101697 Prepare TCI loop (46.40379s) stopped
T02 >> 1463054985.63103604 Not so complicated loop (120.47763s) started
T02 << 1463054992.25706005 Not so complicated loop (127.10365s) stopped
T02 >> 1463054992.40454292 Complicated loop (254.29817s) started
T02 << 1463055006.24720311 Complicated loop (268.14083s) stopped
T02 >> 1463055006.25943398 Wait for sum (0.00203s) started
T02 << 1463055006.25953293 Wait for sum (0.00213s) stopped
T02 << 1463055006.25954700 LCAO forces (1378.69586s) stopped
T02 << 1463055023.06938505 Force calculation (1711.80193s) stopped
T02 >> 1463055023.08829808 Initialization (2351.05497s) started
T02 << 1463055023.08851290 Initialization (2351.05519s) stopped
T02 >> 1463055023.08888006 Initialization (2351.05520s) started
T02 << 1463055023.08902192 Initialization (2351.05535s) stopped
T02 >> 1463055023.08916712 Initialization (2351.05536s) started
T02 << 1463055023.08930612 Initialization (2351.05550s) stopped
T02 >> 1463055043.46986699 Initialization (2351.05552s) started
T02 >> 1463055043.52848792 Basic WFS set positions (1.93532s) started
T02 >> 1463055043.52851105 Redistribute (0.00911s) started
T02 << 1463055043.52864599 Redistribute (0.00924s) stopped
T02 << 1463055043.64905500 Basic WFS set positions (2.05589s) stopped
T02 >> 1463055043.64908504 Basis functions set positions (39.80906s) started
T02 << 1463055045.83161902 Basis functions set positions (41.99160s) stopped
T02 >> 1463055045.83308101 TCI: Calculate S, T, P (368.25949s) started
T02 << 1463055065.19847012 TCI: Calculate S, T, P (387.62488s) stopped
T02 >> 1463055065.19858003 blocked summation (484.02119s) started
T02 << 1463055098.33395696 blocked summation (517.15657s) stopped
T02 >> 1463055098.34333706 Scalapack redistribute (100.06797s) started
T02 << 1463055101.94652009 Scalapack redistribute (103.67115s) stopped
T02 >> 1463055101.94754505 blocked summation (517.15661s) started
T02 << 1463055102.86449289 blocked summation (518.07356s) stopped
T02 >> 1463055102.87435389 Scalapack redistribute (103.67122s) started
T02 << 1463055103.27474403 Scalapack redistribute (104.07161s) stopped
T02 >> 1463055103.27698493 Redistribute (0.02693s) started
T02 << 1463055103.27776098 Redistribute (0.02771s) stopped
T02 >> 1463055104.94378996 Redistribute (0.02772s) started
T02 << 1463055104.94443202 Redistribute (0.02836s) stopped
T02 >> 1463055104.96248293 LCAO WFS Initialize (1314.15313s) started
T02 >> 1463055104.96253204 Density initialize from wavefunctions (277.47761s) started
T02 >> 1463055104.96616697 Calculate density matrix (191.88558s) started
T02 << 1463055114.99327898 Calculate density matrix (201.91270s) stopped
T02 >> 1463055114.99334407 Construct density (25.37479s) started
T02 << 1463055116.32791495 Construct density (26.70936s) stopped
T02 >> 1463055116.34229302 Symmetrize density (0.00158s) started
T02 << 1463055116.34236193 Symmetrize density (0.00165s) stopped
T02 << 1463055119.50677896 Density initialize from wavefunctions (292.02186s) stopped
T02 >> 1463055119.50709891 Hamiltonian (1035.69356s) started
T02 >> 1463055119.50711799 vbar (0.47364s) started
T02 << 1463055119.53322601 vbar (0.49975s) stopped
T02 >> 1463055119.53337502 XC 3D grid (552.42624s) started
T02 >> 1463055120.00346398 van der Waals (534.68934s) started
T02 >> 1463055120.10770202 semilocal (109.23881s) started
T02 << 1463055125.58087397 semilocal (114.71198s) stopped
T02 >> 1463055125.64810991 redistribute (52.99246s) started
T02 << 1463055126.54177690 redistribute (53.88613s) stopped
T02 >> 1463055126.54182792 libvdwxc nonlocal (368.93009s) started
T02 << 1463055145.30302191 libvdwxc nonlocal (387.69128s) stopped
T02 >> 1463055145.30310011 redistribute (53.88616s) started
T02 << 1463055146.97059894 redistribute (55.55366s) stopped
T02 << 1463055146.97219110 van der Waals (561.65807s) stopped
T02 << 1463055147.38608408 XC 3D grid (580.27895s) stopped
T02 >> 1463055147.38613105 Poisson (229.29717s) started
T02 << 1463055156.99516606 Poisson (238.90621s) stopped
T02 >> 1463055156.99528694 Hartree integrate/restrict (7.55916s) started
T02 << 1463055157.03865004 Hartree integrate/restrict (7.60253s) stopped
T02 >> 1463055157.03874993 Hartree integrate/restrict (7.60260s) started
T02 << 1463055157.42845297 Hartree integrate/restrict (7.99230s) stopped
T02 >> 1463055157.42853904 Atomic (151.75546s) started
T02 >> 1463055157.43150401 XC Correction (0.00078s) started
T02 << 1463055157.43152308 XC Correction (0.00080s) stopped
T02 << 1463055166.80717397 Atomic (161.13410s) stopped
T02 >> 1463055166.80731702 Communicate (94.15300s) started
T02 << 1463055172.01762390 Communicate (99.36330s) stopped
T02 << 1463055172.01764894 Hamiltonian (1088.20411s) stopped
T02 << 1463055172.01766205 LCAO WFS Initialize (1381.20831s) stopped
T02 << 1463055172.02966189 Initialization (2479.61531s) stopped
T02 >> 1463055172.05657506 SCF-cycle (14305.71315s) started
T02 >> 1463055172.05661798 LCAO eigensolver (7849.63388s) started
T02 >> 1463055172.05663204 Potential matrix (169.84985s) started
T02 << 1463055173.49279094 Potential matrix (171.28601s) stopped
T02 >> 1463055173.49286103 DistributedAtomicCorrection (87.05939s) started
T02 << 1463055174.27233291 DistributedAtomicCorrection (87.83886s) stopped
T02 >> 1463055174.27237892 Distribute overlap matrix (788.60760s) started
T02 >> 1463055174.27241993 blocked summation (529.25730s) started
T02 << 1463055179.41399288 blocked summation (534.39888s) stopped
T02 >> 1463055179.42393589 Scalapack redistribute (258.19969s) started
T02 << 1463055181.22077608 Scalapack redistribute (259.99653s) stopped
T02 << 1463055181.22088194 Distribute overlap matrix (795.55610s) stopped
T02 >> 1463055181.22540593 Blacs Orbital Layouts (6475.45022s) started
T02 >> 1463055181.23363996 General diagonalize (6440.28392s) started
T02 << 1463055236.99553299 General diagonalize (6496.04582s) stopped
T02 >> 1463055236.99557590 Redistribute coefs (0.49543s) started
T02 << 1463055237.00059009 Redistribute coefs (0.50044s) stopped
T02 >> 1463055237.00063300 Send coefs to domains (33.65672s) started
T02 << 1463055237.14561200 Send coefs to domains (33.80170s) stopped
T02 << 1463055237.14596701 Blacs Orbital Layouts (6531.37078s) stopped
T02 >> 1463055237.14599395 Calculate projections (328.09590s) started
T02 << 1463055239.88160300 Calculate projections (330.83151s) stopped
T02 << 1463055239.88197398 LCAO eigensolver (7917.45923s) stopped
T02 >> 1463055241.35412192 Density (1837.75067s) started
T02 >> 1463055241.35413599 Pseudo density (1516.55146s) started
T02 >> 1463055241.35713005 Calculate density matrix (1383.59643s) started
T02 << 1463055255.39404297 Calculate density matrix (1397.63334s) stopped
T02 >> 1463055255.39409804 Construct density (130.98661s) started
T02 << 1463055256.73440504 Construct density (132.32692s) stopped
T02 >> 1463055256.75129008 Symmetrize density (0.00854s) started
T02 << 1463055256.75134611 Symmetrize density (0.00860s) stopped
T02 << 1463055256.75362897 Pseudo density (1531.95096s) stopped
T02 >> 1463055256.75368309 Atomic density matrices (282.18319s) started
T02 << 1463055259.64334393 Atomic density matrices (285.07285s) stopped
T02 >> 1463055259.64337707 Multipole moments (0.91050s) started
T02 << 1463055259.65320110 Multipole moments (0.92033s) stopped
T02 >> 1463055259.65322495 Normalize (0.63415s) started
T02 << 1463055259.65989304 Normalize (0.64082s) stopped
T02 >> 1463055259.65993500 Mix (37.46388s) started
T02 << 1463055260.01063609 Mix (37.81458s) stopped
T02 << 1463055260.01069808 Density (1856.40724s) stopped
T02 >> 1463055260.01072788 Hamiltonian (4451.86435s) started
T02 >> 1463055260.01074409 vbar (2.43636s) started
T02 << 1463055260.03245211 vbar (2.45807s) stopped
T02 >> 1463055260.03253603 XC 3D grid (2714.08823s) started
T02 >> 1463055260.50775504 van der Waals (2625.37650s) started
T02 >> 1463055260.61370993 semilocal (529.62020s) started
T02 << 1463055266.10460305 semilocal (535.11109s) stopped
T02 >> 1463055266.17513108 redistribute (266.54168s) started
T02 << 1463055267.06271791 redistribute (267.42927s) stopped
T02 >> 1463055267.06276894 libvdwxc nonlocal (1811.82115s) started
T02 << 1463055286.24749804 libvdwxc nonlocal (1831.00587s) stopped
T02 >> 1463055286.24755311 redistribute (267.42931s) started
T02 << 1463055287.90058589 redistribute (269.08234s) stopped
T02 << 1463055287.90182710 van der Waals (2652.77057s) stopped
T02 << 1463055288.32980299 XC 3D grid (2742.38550s) stopped
T02 >> 1463055288.32985497 Poisson (572.25577s) started
T02 << 1463055292.76519704 Poisson (576.69112s) stopped
T02 >> 1463055292.76527095 Hartree integrate/restrict (36.41913s) started
T02 << 1463055292.80803800 Hartree integrate/restrict (36.46190s) stopped
T02 >> 1463055292.80809999 Hartree integrate/restrict (36.46194s) started
T02 << 1463055293.13498807 Hartree integrate/restrict (36.78882s) stopped
T02 >> 1463055293.13508201 Atomic (640.28499s) started
T02 >> 1463055293.13798189 XC Correction (0.00349s) started
T02 << 1463055293.13801098 XC Correction (0.00352s) stopped
T02 << 1463055302.54868197 Atomic (649.69859s) stopped
T02 >> 1463055302.54879904 Communicate (486.35356s) started
T02 << 1463055307.70673895 Communicate (491.51150s) stopped
T02 << 1463055307.70676899 Hamiltonian (4499.56039s) stopped
T02 >> 1463055307.70679092 LCAO eigensolver (7917.45925s) started
T02 >> 1463055307.70680404 Potential matrix (171.28605s) started
T02 << 1463055309.14805603 Potential matrix (172.72730s) stopped
T02 >> 1463055309.14815998 DistributedAtomicCorrection (87.83890s) started
T02 << 1463055309.92518592 DistributedAtomicCorrection (88.61592s) stopped
T02 >> 1463055309.92524004 Distribute overlap matrix (795.55611s) started
T02 >> 1463055309.92528701 blocked summation (534.39891s) started
T02 << 1463055315.08121300 blocked summation (539.55483s) stopped
T02 >> 1463055315.09062195 Scalapack redistribute (259.99659s) started
T02 << 1463055316.94389009 Scalapack redistribute (261.84985s) stopped
T02 << 1463055316.94397402 Distribute overlap matrix (802.57485s) stopped
T02 >> 1463055316.94833112 Blacs Orbital Layouts (6531.37080s) started
T02 >> 1463055316.95666289 General diagonalize (6496.04585s) started
T02 << 1463055372.59284711 General diagonalize (6551.68203s) stopped
T02 >> 1463055372.59289098 Redistribute coefs (0.50048s) started
T02 << 1463055372.59818196 Redistribute coefs (0.50577s) stopped
T02 >> 1463055372.59822106 Send coefs to domains (33.80174s) started
T02 << 1463055372.71539092 Send coefs to domains (33.91891s) stopped
T02 << 1463055372.71591806 Blacs Orbital Layouts (6587.13839s) stopped
T02 >> 1463055372.71594691 Calculate projections (330.83156s) started
T02 << 1463055375.45264006 Calculate projections (333.56825s) stopped
T02 << 1463055375.45304394 LCAO eigensolver (7985.20550s) stopped
T02 >> 1463055376.94731402 Density (1856.40726s) started
T02 >> 1463055376.94732904 Pseudo density (1531.95100s) started
T02 >> 1463055376.95050812 Calculate density matrix (1397.63338s) started
T02 << 1463055390.94160008 Calculate density matrix (1411.62447s) stopped
T02 >> 1463055390.94165897 Construct density (132.32696s) started
T02 << 1463055392.27894092 Construct density (133.66424s) stopped
T02 >> 1463055392.29560590 Symmetrize density (0.00861s) started
T02 << 1463055392.29566503 Symmetrize density (0.00867s) stopped
T02 << 1463055392.29791307 Pseudo density (1547.30158s) stopped
T02 >> 1463055392.29796600 Atomic density matrices (285.07288s) started
T02 << 1463055395.14494205 Atomic density matrices (287.91986s) stopped
T02 >> 1463055395.14497399 Multipole moments (0.92034s) started
T02 << 1463055395.15528989 Multipole moments (0.93066s) stopped
T02 >> 1463055395.15531397 Normalize (0.64085s) started
T02 << 1463055395.16144896 Normalize (0.64699s) stopped
T02 >> 1463055395.16148496 Mix (37.81464s) started
T02 << 1463055395.52628708 Mix (38.17945s) stopped
T02 << 1463055395.52635789 Density (1874.98630s) stopped
T02 >> 1463055395.52639198 Hamiltonian (4499.56041s) started
T02 >> 1463055395.52641010 vbar (2.45811s) started
T02 << 1463055395.55162692 vbar (2.48333s) stopped
T02 >> 1463055395.55175591 XC 3D grid (2742.38554s) started
T02 >> 1463055396.02948403 van der Waals (2652.77063s) started
T02 >> 1463055396.13452911 semilocal (535.11118s) started
T02 << 1463055401.55142999 semilocal (540.52808s) stopped
T02 >> 1463055401.62178898 redistribute (269.08242s) started
T02 << 1463055402.59412909 redistribute (270.05476s) stopped
T02 >> 1463055402.59417105 libvdwxc nonlocal (1831.00591s) started
T02 << 1463055420.77520800 libvdwxc nonlocal (1849.18695s) stopped
T02 >> 1463055420.77527595 redistribute (270.05480s) started
T02 << 1463055422.74496198 redistribute (272.02448s) stopped
T02 << 1463055422.74618697 van der Waals (2679.48733s) stopped
T02 << 1463055423.15984988 XC 3D grid (2769.99363s) stopped
T02 >> 1463055423.15989208 Poisson (576.69117s) started
T02 << 1463055428.96519995 Poisson (582.49648s) stopped
T02 >> 1463055428.96530604 Hartree integrate/restrict (36.78887s) started
T02 << 1463055429.00330806 Hartree integrate/restrict (36.82687s) stopped
T02 >> 1463055429.00338793 Hartree integrate/restrict (36.82692s) started
T02 << 1463055429.33980989 Hartree integrate/restrict (37.16334s) stopped
T02 >> 1463055429.33988690 Atomic (649.69862s) started
T02 >> 1463055429.34218097 XC Correction (0.00353s) started
T02 << 1463055429.34219790 XC Correction (0.00355s) stopped
T02 << 1463055438.53025007 Atomic (658.88898s) stopped
T02 >> 1463055438.53032589 Communicate (491.51152s) started
T02 << 1463055443.36537409 Communicate (496.34657s) stopped
T02 << 1463055443.36540008 Hamiltonian (4547.39941s) stopped
T02 >> 1463055443.36542106 LCAO eigensolver (7985.20552s) started
T02 >> 1463055443.36543298 Potential matrix (172.72736s) started
T02 << 1463055444.79652905 Potential matrix (174.15846s) stopped
T02 >> 1463055444.79659891 DistributedAtomicCorrection (88.61597s) started
T02 << 1463055445.57728601 DistributedAtomicCorrection (89.39665s) stopped
T02 >> 1463055445.57733107 Distribute overlap matrix (802.57486s) started
T02 >> 1463055445.57737303 blocked summation (539.55487s) started
T02 << 1463055450.75467801 blocked summation (544.73218s) stopped
T02 >> 1463055450.76389408 Scalapack redistribute (261.84990s) started
T02 << 1463055452.28037190 Scalapack redistribute (263.36638s) stopped
T02 << 1463055452.28043699 Distribute overlap matrix (809.27796s) stopped
T02 >> 1463055452.28500295 Blacs Orbital Layouts (6587.13841s) started
T02 >> 1463055452.29328799 General diagonalize (6551.68207s) started
T02 << 1463055507.57900810 General diagonalize (6606.96779s) stopped
T02 >> 1463055507.57905102 Redistribute coefs (0.50580s) started
T02 << 1463055507.58370495 Redistribute coefs (0.51045s) stopped
T02 >> 1463055507.58374310 Send coefs to domains (33.91894s) started
T02 << 1463055507.67960501 Send coefs to domains (34.01480s) stopped
T02 << 1463055507.67999005 Blacs Orbital Layouts (6642.53339s) stopped
T02 >> 1463055507.68002605 Calculate projections (333.56830s) started
T02 << 1463055510.41423893 Calculate projections (336.30251s) stopped
T02 << 1463055510.41457105 LCAO eigensolver (8052.25467s) stopped
T02 >> 1463055511.91778994 Density (1874.98632s) started
T02 >> 1463055511.91780496 Pseudo density (1547.30163s) started
T02 >> 1463055511.92146206 Calculate density matrix (1411.62451s) started
T02 << 1463055525.88082290 Calculate density matrix (1425.58387s) stopped
T02 >> 1463055525.88090110 Construct density (133.66430s) started
T02 << 1463055527.21309495 Construct density (134.99649s) stopped
T02 >> 1463055527.22909093 Symmetrize density (0.00869s) started
T02 << 1463055527.22914696 Symmetrize density (0.00875s) stopped
T02 << 1463055527.23139310 Pseudo density (1562.61521s) stopped
T02 >> 1463055527.23144698 Atomic density matrices (287.91988s) started
T02 << 1463055530.10929108 Atomic density matrices (290.79773s) stopped
T02 >> 1463055530.10932302 Multipole moments (0.93068s) started
T02 << 1463055530.12030292 Multipole moments (0.94166s) stopped
T02 >> 1463055530.12032700 Normalize (0.64701s) started
T02 << 1463055530.12906098 Normalize (0.65575s) stopped
T02 >> 1463055530.12910795 Mix (38.17951s) started
T02 << 1463055530.50933790 Mix (38.55974s) stopped
T02 << 1463055530.50938606 Density (1893.57791s) stopped
T02 >> 1463055530.50940800 Hamiltonian (4547.39943s) started
T02 >> 1463055530.50942206 vbar (2.48340s) started
T02 << 1463055530.53351903 vbar (2.50750s) stopped
T02 >> 1463055530.53370500 XC 3D grid (2769.99367s) started
T02 >> 1463055530.99042797 van der Waals (2679.48739s) started
T02 >> 1463055531.09736705 semilocal (540.52816s) started
T02 << 1463055536.52793908 semilocal (545.95873s) stopped
T02 >> 1463055536.60474896 redistribute (272.02456s) started
T02 << 1463055537.56267500 redistribute (272.98248s) stopped
T02 >> 1463055537.56271696 libvdwxc nonlocal (1849.18700s) started
T02 << 1463055556.07301807 libvdwxc nonlocal (1867.69730s) stopped
T02 >> 1463055556.07308602 redistribute (272.98251s) started
T02 << 1463055558.01314306 redistribute (274.92257s) stopped
T02 << 1463055558.01456499 van der Waals (2706.51153s) stopped
T02 << 1463055558.43212390 XC 3D grid (2797.89208s) stopped
T02 >> 1463055558.43218303 Poisson (582.49656s) started
T02 << 1463055564.28737807 Poisson (588.35176s) stopped
T02 >> 1463055564.28749704 Hartree integrate/restrict (37.16337s) started
T02 << 1463055564.32383609 Hartree integrate/restrict (37.19971s) stopped
T02 >> 1463055564.32393694 Hartree integrate/restrict (37.19978s) started
T02 << 1463055564.63846588 Hartree integrate/restrict (37.51431s) stopped
T02 >> 1463055564.63853502 Atomic (658.88900s) started
T02 >> 1463055564.64070201 XC Correction (0.00356s) started
T02 << 1463055564.64071703 XC Correction (0.00357s) stopped
T02 << 1463055573.35469604 Atomic (667.60517s) stopped
T02 >> 1463055573.35476995 Communicate (496.34659s) started
T02 << 1463055577.77526903 Communicate (500.76709s) stopped
T02 << 1463055577.77529407 Hamiltonian (4594.66531s) stopped
T02 >> 1463055577.77531409 LCAO eigensolver (8052.25469s) started
T02 >> 1463055577.77532601 Potential matrix (174.15850s) started
T02 << 1463055579.21871209 Potential matrix (175.60189s) stopped
T02 >> 1463055579.21878195 DistributedAtomicCorrection (89.39669s) started
T02 << 1463055579.99536300 DistributedAtomicCorrection (90.17327s) stopped
T02 >> 1463055579.99540710 Distribute overlap matrix (809.27798s) started
T02 >> 1463055579.99544692 blocked summation (544.73221s) started
T02 << 1463055584.93583107 blocked summation (549.67259s) stopped
T02 >> 1463055584.94516492 Scalapack redistribute (263.36641s) started
T02 << 1463055586.68407106 Scalapack redistribute (265.10532s) stopped
T02 << 1463055586.68417311 Distribute overlap matrix (815.96674s) stopped
T02 >> 1463055586.68891096 Blacs Orbital Layouts (6642.53342s) started
T02 >> 1463055586.69737697 General diagonalize (6606.96782s) started
T02 << 1463055642.29861498 General diagonalize (6662.56906s) stopped
T02 >> 1463055642.29867101 Redistribute coefs (0.51048s) started
T02 << 1463055642.30403805 Redistribute coefs (0.51585s) stopped
T02 >> 1463055642.30408692 Send coefs to domains (34.01486s) started
T02 << 1463055642.60490203 Send coefs to domains (34.31567s) stopped
T02 << 1463055642.60565090 Blacs Orbital Layouts (6698.45016s) stopped
T02 >> 1463055642.60568500 Calculate projections (336.30256s) started
T02 << 1463055645.33826303 Calculate projections (339.03514s) stopped
T02 << 1463055645.33849406 LCAO eigensolver (8119.81787s) stopped
T02 >> 1463055646.83868194 Density (1893.57792s) started
T02 >> 1463055646.83869696 Pseudo density (1562.61526s) started
T02 >> 1463055646.84172606 Calculate density matrix (1425.58393s) started
T02 << 1463055660.75578690 Calculate density matrix (1439.49799s) stopped
T02 >> 1463055660.75585294 Construct density (134.99654s) started
T02 << 1463055662.09383988 Construct density (136.33452s) stopped
T02 >> 1463055662.10830212 Symmetrize density (0.00877s) started
T02 << 1463055662.10837102 Symmetrize density (0.00883s) stopped
T02 << 1463055662.11032295 Pseudo density (1577.88688s) stopped
T02 >> 1463055662.11038494 Atomic density matrices (290.79775s) started
T02 << 1463055665.06120491 Atomic density matrices (293.74857s) stopped
T02 >> 1463055665.06124306 Multipole moments (0.94167s) started
T02 << 1463055665.07297611 Multipole moments (0.95341s) stopped
T02 >> 1463055665.07300091 Normalize (0.65578s) started
T02 << 1463055665.07880092 Normalize (0.66158s) stopped
T02 >> 1463055665.07886291 Mix (38.55979s) started
T02 << 1463055665.45825005 Mix (38.93918s) stopped
T02 << 1463055665.45830798 Density (1912.19755s) stopped
T02 >> 1463055665.45833707 Hamiltonian (4594.66532s) started
T02 >> 1463055665.45836306 vbar (2.50760s) started
T02 << 1463055665.48441601 vbar (2.53366s) stopped
T02 >> 1463055665.48458195 XC 3D grid (2797.89213s) started
T02 >> 1463055665.95924711 van der Waals (2706.51159s) started
T02 >> 1463055666.06239796 semilocal (545.95880s) started
T02 << 1463055671.53769803 semilocal (551.43410s) stopped
T02 >> 1463055671.60939288 redistribute (274.92264s) started
T02 << 1463055672.49104595 redistribute (275.80430s) stopped
T02 >> 1463055672.49109912 libvdwxc nonlocal (1867.69736s) started
T02 << 1463055691.13306308 libvdwxc nonlocal (1886.33932s) stopped
T02 >> 1463055691.13312507 redistribute (275.80434s) started
T02 << 1463055692.71572089 redistribute (277.38693s) stopped
T02 << 1463055692.71702290 van der Waals (2733.26936s) stopped
T02 << 1463055693.13026690 XC 3D grid (2825.53782s) stopped
T02 >> 1463055693.13031411 Poisson (588.35185s) started
T02 << 1463055697.50173593 Poisson (592.72328s) stopped
T02 >> 1463055697.50182104 Hartree integrate/restrict (37.51434s) started
T02 << 1463055697.54376411 Hartree integrate/restrict (37.55629s) stopped
T02 >> 1463055697.54382992 Hartree integrate/restrict (37.55633s) started
T02 << 1463055697.87420297 Hartree integrate/restrict (37.88670s) stopped
T02 >> 1463055697.87428999 Atomic (667.60519s) started
T02 >> 1463055697.87706399 XC Correction (0.00358s) started
T02 << 1463055697.87709403 XC Correction (0.00361s) stopped
T02 << 1463055706.21417403 Atomic (675.94507s) stopped
T02 >> 1463055706.21429110 Communicate (500.76710s) started
T02 << 1463055710.67510700 Communicate (505.22792s) stopped
T02 << 1463055710.67514491 Hamiltonian (4639.88213s) stopped
T02 >> 1463055710.67516994 LCAO eigensolver (8119.81789s) started
T02 >> 1463055710.67518401 Potential matrix (175.60193s) started
T02 << 1463055712.10925198 Potential matrix (177.03599s) stopped
T02 >> 1463055712.10933900 DistributedAtomicCorrection (90.17331s) started
T02 << 1463055712.92213702 DistributedAtomicCorrection (90.98611s) stopped
T02 >> 1463055712.92219090 Distribute overlap matrix (815.96676s) started
T02 >> 1463055712.92223692 blocked summation (549.67262s) started
T02 << 1463055717.77829289 blocked summation (554.52868s) stopped
T02 >> 1463055717.78731489 Scalapack redistribute (265.10538s) started
T02 << 1463055719.61503100 Scalapack redistribute (266.93310s) stopped
T02 << 1463055719.61511493 Distribute overlap matrix (822.65968s) stopped
T02 >> 1463055719.61981010 Blacs Orbital Layouts (6698.45018s) started
T02 >> 1463055719.62821794 General diagonalize (6662.56911s) started
T02 << 1463055775.07969499 General diagonalize (6718.02058s) stopped
T02 >> 1463055775.07974792 Redistribute coefs (0.51589s) started
T02 << 1463055775.08504200 Redistribute coefs (0.52118s) stopped
T02 >> 1463055775.08508992 Send coefs to domains (34.31571s) started
T02 << 1463055775.19292212 Send coefs to domains (34.42355s) stopped
T02 << 1463055775.19335890 Blacs Orbital Layouts (6754.02373s) stopped
T02 >> 1463055775.19338989 Calculate projections (339.03520s) started
T02 << 1463055777.92522192 Calculate projections (341.76703s) stopped
T02 << 1463055777.92542005 LCAO eigensolver (8187.06814s) stopped
T02 << 1463055779.42395496 SCF-cycle (14913.08053s) stopped
T02 >> 1463055783.61481500 Force calculation (1711.80196s) started
T02 >> 1463055783.61492705 LCAO forces (1378.69587s) started
T02 >> 1463055783.61530089 Initial (0.00047s) started
T02 << 1463055783.61531210 Initial (0.00048s) stopped
T02 >> 1463055783.62180805 Get density matrix (739.43167s) started
T02 << 1463055792.75116396 Get density matrix (748.56103s) stopped
T02 >> 1463055792.75121999 Potential (194.69159s) started
T02 << 1463055802.45708990 Potential (204.39746s) stopped
T02 >> 1463055802.45715404 Get density matrix (748.56107s) started
T02 << 1463055830.17200089 Get density matrix (776.27592s) stopped
T02 >> 1463055830.17207289 Prepare TCI loop (46.40380s) started
T02 >> 1463055830.17268610 Get neighbors (42.46456s) started
T02 << 1463055832.49538803 Get neighbors (44.78726s) stopped
T02 >> 1463055832.49565601 broadcast dH (3.91975s) started
T02 << 1463055832.50708199 broadcast dH (3.93117s) stopped
T02 << 1463055832.50712609 Prepare TCI loop (48.73885s) stopped
T02 >> 1463055832.50714397 Not so complicated loop (127.10369s) started
T02 << 1463055839.13947892 Not so complicated loop (133.73603s) stopped
T02 >> 1463055839.29005694 Complicated loop (268.14088s) started
T02 << 1463055853.19177008 Complicated loop (282.04259s) stopped
T02 >> 1463055853.21679711 Wait for sum (0.00215s) started
T02 << 1463055853.21690106 Wait for sum (0.00225s) stopped
T02 << 1463055853.21691799 LCAO forces (1448.29786s) stopped
T02 << 1463055868.83684993 Force calculation (1797.02400s) stopped
T02 >> 1463055868.85600400 Initialization (2479.61533s) started
T02 << 1463055868.85622191 Initialization (2479.61555s) stopped
T02 >> 1463055868.85651207 Initialization (2479.61557s) started
T02 << 1463055868.85666203 Initialization (2479.61572s) stopped
T02 >> 1463055868.85680890 Initialization (2479.61573s) started
T02 << 1463055868.85695195 Initialization (2479.61588s) stopped
T02 >> 1463055889.23406100 Initialization (2479.61589s) started
T02 >> 1463055889.27335000 Basic WFS set positions (2.05591s) started
T02 >> 1463055889.27337694 Redistribute (0.00926s) started
T02 << 1463055889.27351594 Redistribute (0.00940s) stopped
T02 << 1463055889.39578795 Basic WFS set positions (2.17835s) stopped
T02 >> 1463055889.39581800 Basis functions set positions (41.99163s) started
T02 << 1463055891.56220698 Basis functions set positions (44.15802s) stopped
T02 >> 1463055891.56415606 TCI: Calculate S, T, P (387.62492s) started
T02 << 1463055911.68580699 TCI: Calculate S, T, P (407.74657s) stopped
T02 >> 1463055911.68592691 blocked summation (518.07360s) started
T02 << 1463055943.24155903 blocked summation (549.62923s) stopped
T02 >> 1463055943.25106096 Scalapack redistribute (104.07165s) started
T02 << 1463055948.87961698 Scalapack redistribute (109.70021s) stopped
T02 >> 1463055948.88070393 blocked summation (549.62927s) started
T02 << 1463055949.90854907 blocked summation (550.65712s) stopped
T02 >> 1463055949.91842699 Scalapack redistribute (109.70025s) started
T02 << 1463055950.20999599 Scalapack redistribute (109.99182s) stopped
T02 >> 1463055950.21227407 Redistribute (0.02838s) started
T02 << 1463055950.21303892 Redistribute (0.02915s) stopped
T02 >> 1463055951.84084296 Redistribute (0.02916s) started
T02 << 1463055951.84149694 Redistribute (0.02982s) stopped
T02 >> 1463055951.85397100 LCAO WFS Initialize (1381.20833s) started
T02 >> 1463055951.85405397 Density initialize from wavefunctions (292.02192s) started
T02 >> 1463055951.85930395 Calculate density matrix (201.91274s) started
T02 << 1463055961.73409200 Calculate density matrix (211.78753s) stopped
T02 >> 1463055961.73416901 Construct density (26.70942s) started
T02 << 1463055963.07125807 Construct density (28.04651s) stopped
T02 >> 1463055963.08487511 Symmetrize density (0.00167s) started
T02 << 1463055963.08492899 Symmetrize density (0.00172s) stopped
T02 << 1463055966.17920494 Density initialize from wavefunctions (306.34707s) stopped
T02 >> 1463055966.17949700 Hamiltonian (1088.20412s) started
T02 >> 1463055966.17951608 vbar (0.49983s) started
T02 << 1463055966.20717001 vbar (0.52748s) stopped
T02 >> 1463055966.20733404 XC 3D grid (580.27898s) started
T02 >> 1463055966.68032193 van der Waals (561.65815s) started
T02 >> 1463055966.78693509 semilocal (114.71204s) started
T02 << 1463055972.21930408 semilocal (120.14441s) stopped
T02 >> 1463055972.28602099 redistribute (55.55375s) started
T02 << 1463055973.22814608 redistribute (56.49587s) stopped
T02 >> 1463055973.22819710 libvdwxc nonlocal (387.69134s) started
T02 << 1463055992.58317208 libvdwxc nonlocal (407.04631s) stopped
T02 >> 1463055992.58323407 redistribute (56.49591s) started
T02 << 1463055994.13606501 redistribute (58.04874s) stopped
T02 << 1463055994.13790011 van der Waals (589.11573s) stopped
T02 << 1463055994.54664493 XC 3D grid (608.61830s) stopped
T02 >> 1463055994.54670691 Poisson (238.90630s) started
T02 << 1463056004.07814097 Poisson (248.43773s) stopped
T02 >> 1463056004.07821703 Hartree integrate/restrict (7.99234s) started
T02 << 1463056004.12588501 Hartree integrate/restrict (8.04000s) stopped
T02 >> 1463056004.12593389 Hartree integrate/restrict (8.04004s) started
T02 << 1463056004.48401594 Hartree integrate/restrict (8.39812s) stopped
T02 >> 1463056004.48410392 Atomic (161.13412s) started
T02 >> 1463056004.48759508 XC Correction (0.00082s) started
T02 << 1463056004.48761511 XC Correction (0.00084s) stopped
T02 << 1463056013.90632200 Atomic (170.55634s) stopped
T02 >> 1463056013.90652609 Communicate (99.36332s) started
T02 << 1463056019.61790299 Communicate (105.07470s) stopped
T02 << 1463056019.61792898 Hamiltonian (1141.64256s) stopped
T02 << 1463056019.61794305 LCAO WFS Initialize (1448.97230s) stopped
T02 << 1463056019.63030410 Initialization (2610.01214s) stopped
T02 >> 1463056019.65890288 SCF-cycle (14913.08055s) started
T02 >> 1463056019.65895104 LCAO eigensolver (8187.06816s) started
T02 >> 1463056019.65896392 Potential matrix (177.03604s) started
T02 << 1463056021.08878708 Potential matrix (178.46587s) stopped
T02 >> 1463056021.08887792 DistributedAtomicCorrection (90.98615s) started
T02 << 1463056021.86950588 DistributedAtomicCorrection (91.76678s) stopped
T02 >> 1463056021.86955905 Distribute overlap matrix (822.65969s) started
T02 >> 1463056021.86960697 blocked summation (554.52872s) started
T02 << 1463056027.01288295 blocked summation (559.67199s) stopped
T02 >> 1463056027.02301097 Scalapack redistribute (266.93315s) started
T02 << 1463056028.91371107 Scalapack redistribute (268.82385s) stopped
T02 << 1463056028.91379595 Distribute overlap matrix (829.70393s) stopped
T02 >> 1463056028.91804099 Blacs Orbital Layouts (6754.02375s) started
T02 >> 1463056028.92590904 General diagonalize (6718.02063s) started
T02 << 1463056085.45080090 General diagonalize (6774.54552s) stopped
T02 >> 1463056085.45085311 Redistribute coefs (0.52122s) started
T02 << 1463056085.45544910 Redistribute coefs (0.52581s) stopped
T02 >> 1463056085.45549607 Send coefs to domains (34.42359s) started
T02 << 1463056085.85174894 Send coefs to domains (34.81985s) stopped
T02 << 1463056085.85204196 Blacs Orbital Layouts (6810.95775s) stopped
T02 >> 1463056085.85207605 Calculate projections (341.76709s) started
T02 << 1463056088.58797193 Calculate projections (344.50299s) stopped
T02 << 1463056088.58841801 LCAO eigensolver (8255.99762s) stopped
T02 >> 1463056090.06217003 Density (1912.19756s) started
T02 >> 1463056090.06218410 Pseudo density (1577.88693s) started
T02 >> 1463056090.06448889 Calculate density matrix (1439.49803s) started
T02 << 1463056104.03637290 Calculate density matrix (1453.46992s) stopped
T02 >> 1463056104.03644204 Construct density (136.33458s) started
T02 << 1463056105.37535191 Construct density (137.67349s) stopped
T02 >> 1463056105.38884592 Symmetrize density (0.00885s) started
T02 << 1463056105.38890505 Symmetrize density (0.00891s) stopped
T02 << 1463056105.39093590 Pseudo density (1593.21569s) stopped
T02 >> 1463056105.39099312 Atomic density matrices (293.74860s) started
T02 << 1463056108.20096707 Atomic density matrices (296.55857s) stopped
T02 >> 1463056108.20099902 Multipole moments (0.95342s) started
T02 << 1463056108.21184707 Multipole moments (0.96427s) stopped
T02 >> 1463056108.21187091 Normalize (0.66163s) started
T02 << 1463056108.21758890 Normalize (0.66735s) stopped
T02 >> 1463056108.21768308 Mix (38.93924s) started
T02 << 1463056108.60038090 Mix (39.32193s) stopped
T02 << 1463056108.60049105 Density (1930.73588s) stopped
T02 >> 1463056108.60051799 Hamiltonian (4639.88214s) started
T02 >> 1463056108.60053205 vbar (2.53376s) started
T02 << 1463056108.62665701 vbar (2.55988s) stopped
T02 >> 1463056108.62684703 XC 3D grid (2825.53786s) started
T02 >> 1463056109.07356691 van der Waals (2733.26945s) started
T02 >> 1463056109.17655301 semilocal (551.43420s) started
T02 << 1463056114.54347897 semilocal (556.80112s) stopped
T02 >> 1463056114.61749506 redistribute (277.38702s) started
T02 << 1463056115.65508389 redistribute (278.42461s) stopped
T02 >> 1463056115.65512609 libvdwxc nonlocal (1886.33937s) started
T02 << 1463056134.44064808 libvdwxc nonlocal (1905.12489s) stopped
T02 >> 1463056134.44071507 redistribute (278.42464s) started
T02 << 1463056136.36752892 redistribute (280.35146s) stopped
T02 << 1463056136.36861205 van der Waals (2760.56450s) stopped
T02 << 1463056136.77638602 XC 3D grid (2853.68740s) stopped
T02 >> 1463056136.77643991 Poisson (592.72334s) started
T02 << 1463056142.66310310 Poisson (598.61000s) stopped
T02 >> 1463056142.66319108 Hartree integrate/restrict (37.88674s) started
T02 << 1463056142.69875312 Hartree integrate/restrict (37.92231s) stopped
T02 >> 1463056142.69880390 Hartree integrate/restrict (37.92234s) started
T02 << 1463056143.04314399 Hartree integrate/restrict (38.26668s) stopped
T02 >> 1463056143.04322696 Atomic (675.94510s) started
T02 >> 1463056143.04589105 XC Correction (0.00363s) started
T02 << 1463056143.04591107 XC Correction (0.00365s) stopped
T02 << 1463056152.47506189 Atomic (685.37693s) stopped
T02 >> 1463056152.47515202 Communicate (505.22795s) started
T02 << 1463056158.00333405 Communicate (510.75613s) stopped
T02 << 1463056158.00336695 Hamiltonian (4689.28499s) stopped
T02 >> 1463056158.00339103 LCAO eigensolver (8255.99764s) started
T02 >> 1463056158.00340295 Potential matrix (178.46592s) started
T02 << 1463056159.44388294 Potential matrix (179.90640s) stopped
T02 >> 1463056159.44396996 DistributedAtomicCorrection (91.76682s) started
T02 << 1463056160.21699190 DistributedAtomicCorrection (92.53984s) stopped
T02 >> 1463056160.21703601 Distribute overlap matrix (829.70394s) started
T02 >> 1463056160.21708012 blocked summation (559.67203s) started
T02 << 1463056165.38323212 blocked summation (564.83818s) stopped
T02 >> 1463056165.39243197 Scalapack redistribute (268.82389s) started
T02 << 1463056167.21094894 Scalapack redistribute (270.64240s) stopped
T02 << 1463056167.21102595 Distribute overlap matrix (836.69793s) stopped
T02 >> 1463056167.21573710 Blacs Orbital Layouts (6810.95777s) started
T02 >> 1463056167.22347093 General diagonalize (6774.54556s) started
T02 << 1463056221.83582091 General diagonalize (6829.15791s) stopped
T02 >> 1463056221.83586502 Redistribute coefs (0.52585s) started
T02 << 1463056221.84000707 Redistribute coefs (0.52999s) stopped
T02 >> 1463056221.84004688 Send coefs to domains (34.81990s) started
T02 << 1463056221.96870089 Send coefs to domains (34.94855s) stopped
T02 << 1463056221.96890998 Blacs Orbital Layouts (6865.71094s) stopped
T02 >> 1463056221.96894312 Calculate projections (344.50304s) started
T02 << 1463056224.70429707 Calculate projections (347.23839s) stopped
T02 << 1463056224.70448208 LCAO eigensolver (8322.69873s) stopped
T02 >> 1463056226.17896008 Density (1930.73590s) started
T02 >> 1463056226.17897511 Pseudo density (1593.21573s) started
T02 >> 1463056226.18085599 Calculate density matrix (1453.46997s) started
T02 << 1463056240.14566207 Calculate density matrix (1467.43478s) stopped
T02 >> 1463056240.14571309 Construct density (137.67354s) started
T02 << 1463056241.48339200 Construct density (139.01122s) stopped
T02 >> 1463056241.49717093 Symmetrize density (0.00893s) started
T02 << 1463056241.49723101 Symmetrize density (0.00899s) stopped
T02 << 1463056241.49925590 Pseudo density (1608.53601s) stopped
T02 >> 1463056241.49930906 Atomic density matrices (296.55860s) started
T02 << 1463056244.29268098 Atomic density matrices (299.35197s) stopped
T02 >> 1463056244.29271507 Multipole moments (0.96429s) started
T02 << 1463056244.30292201 Multipole moments (0.97450s) stopped
T02 >> 1463056244.30294609 Normalize (0.66742s) started
T02 << 1463056244.30871010 Normalize (0.67318s) stopped
T02 >> 1463056244.30880809 Mix (39.32204s) started
T02 << 1463056244.69262195 Mix (39.70586s) stopped
T02 << 1463056244.69268203 Density (1949.24962s) stopped
T02 >> 1463056244.69270897 Hamiltonian (4689.28501s) started
T02 >> 1463056244.69272208 vbar (2.55999s) started
T02 << 1463056244.71527696 vbar (2.58255s) stopped
T02 >> 1463056244.71534491 XC 3D grid (2853.68744s) started
T02 >> 1463056245.20490503 van der Waals (2760.56454s) started
T02 >> 1463056245.30881810 semilocal (556.80125s) started
T02 << 1463056250.63632798 semilocal (562.12876s) stopped
T02 >> 1463056250.70976901 redistribute (280.35152s) started
T02 << 1463056251.74773407 redistribute (281.38949s) stopped
T02 >> 1463056251.74777508 libvdwxc nonlocal (1905.12494s) started
T02 << 1463056270.19913101 libvdwxc nonlocal (1923.57630s) stopped
T02 >> 1463056270.19919300 redistribute (281.38952s) started
T02 << 1463056272.06098294 redistribute (283.25131s) stopped
T02 << 1463056272.06235003 van der Waals (2787.42198s) stopped
T02 << 1463056272.46948695 XC 3D grid (2881.44158s) stopped
T02 >> 1463056272.46954703 Poisson (598.61006s) started
T02 << 1463056278.26491499 Poisson (604.40543s) stopped
T02 >> 1463056278.26502490 Hartree integrate/restrict (38.26671s) started
T02 << 1463056278.30038500 Hartree integrate/restrict (38.30207s) stopped
T02 >> 1463056278.30050898 Hartree integrate/restrict (38.30216s) started
T02 << 1463056278.64544392 Hartree integrate/restrict (38.64709s) stopped
T02 >> 1463056278.64558005 Atomic (685.37695s) started
T02 >> 1463056278.64850307 XC Correction (0.00366s) started
T02 << 1463056278.64852405 XC Correction (0.00368s) stopped
T02 << 1463056287.95415211 Atomic (694.68553s) stopped
T02 >> 1463056287.95422912 Communicate (510.75615s) started
T02 << 1463056292.89587688 Communicate (515.69780s) stopped
T02 << 1463056292.89591193 Hamiltonian (4737.48821s) stopped
T02 >> 1463056292.89593601 LCAO eigensolver (8322.69875s) started
T02 >> 1463056292.89594793 Potential matrix (179.90645s) started
T02 << 1463056294.34170699 Potential matrix (181.35221s) stopped
T02 >> 1463056294.34179497 DistributedAtomicCorrection (92.53988s) started
T02 << 1463056295.11738491 DistributedAtomicCorrection (93.31547s) stopped
T02 >> 1463056295.11742902 Distribute overlap matrix (836.69794s) started
T02 >> 1463056295.11747098 blocked summation (564.83821s) started
T02 << 1463056300.19474006 blocked summation (569.91548s) stopped
T02 >> 1463056300.20379710 Scalapack redistribute (270.64245s) started
T02 << 1463056301.87091088 Scalapack redistribute (272.30957s) stopped
T02 << 1463056301.87100601 Distribute overlap matrix (843.45152s) stopped
T02 >> 1463056301.87540293 Blacs Orbital Layouts (6865.71096s) started
T02 >> 1463056301.88327909 General diagonalize (6829.15795s) started
T02 << 1463056353.66382504 General diagonalize (6880.93849s) stopped
T02 >> 1463056353.66386795 Redistribute coefs (0.53002s) started
T02 << 1463056353.66785693 Redistribute coefs (0.53401s) stopped
T02 >> 1463056353.66789699 Send coefs to domains (34.94859s) started
T02 << 1463056353.75726104 Send coefs to domains (35.03796s) stopped
T02 << 1463056353.75745511 Blacs Orbital Layouts (6917.59301s) stopped
T02 >> 1463056353.75748396 Calculate projections (347.23845s) started
T02 << 1463056356.49352098 Calculate projections (349.97448s) stopped
T02 << 1463056356.49370098 LCAO eigensolver (8386.29652s) stopped
T02 >> 1463056357.98433304 Density (1949.24963s) started
T02 >> 1463056357.98434711 Pseudo density (1608.53605s) started
T02 >> 1463056357.98617697 Calculate density matrix (1467.43482s) started
T02 << 1463056371.91471601 Calculate density matrix (1481.36336s) stopped
T02 >> 1463056371.91476703 Construct density (139.01127s) started
T02 << 1463056373.25192189 Construct density (140.34843s) stopped
T02 >> 1463056373.26616907 Symmetrize density (0.00901s) started
T02 << 1463056373.26622391 Symmetrize density (0.00906s) stopped
T02 << 1463056373.26827693 Pseudo density (1623.81998s) stopped
T02 >> 1463056373.26833606 Atomic density matrices (299.35200s) started
T02 << 1463056376.13406491 Atomic density matrices (302.21773s) stopped
T02 >> 1463056376.13409710 Multipole moments (0.97451s) started
T02 << 1463056376.14453506 Multipole moments (0.98495s) stopped
T02 >> 1463056376.14455891 Normalize (0.67326s) started
T02 << 1463056376.15049195 Normalize (0.67920s) stopped
T02 >> 1463056376.15053606 Mix (39.70591s) started
T02 << 1463056376.54024506 Mix (40.09562s) stopped
T02 << 1463056376.54031301 Density (1967.80561s) stopped
T02 >> 1463056376.54034400 Hamiltonian (4737.48822s) started
T02 >> 1463056376.54035902 vbar (2.58258s) started
T02 << 1463056376.57012105 vbar (2.61234s) stopped
T02 >> 1463056376.57026792 XC 3D grid (2881.44163s) started
T02 >> 1463056377.04712605 van der Waals (2787.42205s) started
T02 >> 1463056377.15343904 semilocal (562.12885s) started
T02 << 1463056382.50747609 semilocal (567.48289s) stopped
T02 >> 1463056382.57753301 redistribute (283.25138s) started
T02 << 1463056383.60536909 redistribute (284.27922s) stopped
T02 >> 1463056383.60542202 libvdwxc nonlocal (1923.57634s) started
T02 << 1463056402.49815512 libvdwxc nonlocal (1942.46908s) stopped
T02 >> 1463056402.49823499 redistribute (284.27926s) started
T02 << 1463056404.16828394 redistribute (285.94931s) stopped
T02 << 1463056404.16985393 van der Waals (2814.54478s) stopped
T02 << 1463056404.58455706 XC 3D grid (2909.45592s) stopped
T02 >> 1463056404.58461690 Poisson (604.40552s) started
T02 << 1463056410.40323710 Poisson (610.22414s) stopped
T02 >> 1463056410.40332103 Hartree integrate/restrict (38.64717s) started
T02 << 1463056410.44959307 Hartree integrate/restrict (38.69344s) stopped
T02 >> 1463056410.44964004 Hartree integrate/restrict (38.69347s) started
T02 << 1463056410.77117801 Hartree integrate/restrict (39.01501s) stopped
T02 >> 1463056410.77126288 Atomic (694.68555s) started
T02 >> 1463056410.77389908 XC Correction (0.00369s) started
T02 << 1463056410.77392006 XC Correction (0.00372s) stopped
T02 << 1463056419.69002104 Atomic (703.60431s) stopped
T02 >> 1463056419.69011807 Communicate (515.69782s) started
T02 << 1463056424.33121300 Communicate (520.33892s) stopped
T02 << 1463056424.33123803 Hamiltonian (4785.27912s) stopped
T02 >> 1463056424.33125901 LCAO eigensolver (8386.29654s) started
T02 >> 1463056424.33127189 Potential matrix (181.35225s) started
T02 << 1463056425.76664400 Potential matrix (182.78763s) stopped
T02 >> 1463056425.76673508 DistributedAtomicCorrection (93.31550s) started
T02 << 1463056426.55953503 DistributedAtomicCorrection (94.10830s) stopped
T02 >> 1463056426.55958796 Distribute overlap matrix (843.45153s) started
T02 >> 1463056426.55963707 blocked summation (569.91552s) started
T02 << 1463056431.61259508 blocked summation (574.96847s) stopped
T02 >> 1463056431.62347388 Scalapack redistribute (272.30962s) started
T02 << 1463056433.26497889 Scalapack redistribute (273.95113s) stopped
T02 << 1463056433.26504898 Distribute overlap matrix (850.15699s) stopped
T02 >> 1463056433.27022409 Blacs Orbital Layouts (6917.59303s) started
T02 >> 1463056433.27829790 General diagonalize (6880.93853s) started
T02 << 1463056487.99237299 General diagonalize (6935.65260s) stopped
T02 >> 1463056487.99242496 Redistribute coefs (0.53404s) started
T02 << 1463056487.99716306 Redistribute coefs (0.53878s) stopped
T02 >> 1463056487.99721098 Send coefs to domains (35.03799s) started
T02 << 1463056488.24489689 Send coefs to domains (35.28568s) stopped
T02 << 1463056488.24520612 Blacs Orbital Layouts (6972.56801s) stopped
T02 >> 1463056488.24524403 Calculate projections (349.97453s) started
T02 << 1463056490.98042393 Calculate projections (352.70971s) stopped
T02 << 1463056490.98078203 LCAO eigensolver (8452.94606s) stopped
T02 >> 1463056492.48459601 Density (1967.80563s) started
T02 >> 1463056492.48461103 Pseudo density (1623.82003s) started
T02 >> 1463056492.48699808 Calculate density matrix (1481.36339s) started
T02 << 1463056506.44137907 Calculate density matrix (1495.31778s) stopped
T02 >> 1463056506.44145012 Construct density (140.34848s) started
T02 << 1463056507.77959704 Construct density (141.68662s) stopped
T02 >> 1463056507.79536700 Symmetrize density (0.00910s) started
T02 << 1463056507.79543591 Symmetrize density (0.00917s) stopped
T02 << 1463056507.79753304 Pseudo density (1639.13295s) stopped
T02 >> 1463056507.79759693 Atomic density matrices (302.21775s) started
T02 << 1463056510.67218995 Atomic density matrices (305.09234s) stopped
T02 >> 1463056510.67222691 Multipole moments (0.98497s) started
T02 << 1463056510.68224907 Multipole moments (0.99499s) stopped
T02 >> 1463056510.68227410 Normalize (0.67923s) started
T02 << 1463056510.68874311 Normalize (0.68570s) stopped
T02 >> 1463056510.68879008 Mix (40.09569s) started
T02 << 1463056511.15389705 Mix (40.56079s) stopped
T02 << 1463056511.15396404 Density (1986.47500s) stopped
T02 >> 1463056511.15399289 Hamiltonian (4785.27913s) started
T02 >> 1463056511.15400910 vbar (2.61243s) started
T02 << 1463056511.17325711 vbar (2.63168s) stopped
T02 >> 1463056511.17335296 XC 3D grid (2909.45597s) started
T02 >> 1463056511.64549208 van der Waals (2814.54484s) started
T02 >> 1463056511.75216103 semilocal (567.48299s) started
T02 << 1463056517.15406108 semilocal (572.88489s) stopped
T02 >> 1463056517.22402310 redistribute (285.94938s) started
T02 << 1463056518.19302511 redistribute (286.91838s) stopped
T02 >> 1463056518.19307709 libvdwxc nonlocal (1942.46914s) started
T02 << 1463056536.91413593 libvdwxc nonlocal (1961.19020s) stopped
T02 >> 1463056536.91421008 redistribute (286.91842s) started
T02 << 1463056538.46225905 redistribute (288.46647s) stopped
T02 << 1463056538.46441102 van der Waals (2841.36376s) stopped
T02 << 1463056538.86703897 XC 3D grid (2937.14966s) stopped
T02 >> 1463056538.86708903 Poisson (610.22420s) started
T02 << 1463056543.22426200 Poisson (614.58138s) stopped
T02 >> 1463056543.22437406 Hartree integrate/restrict (39.01505s) started
T02 << 1463056543.26556993 Hartree integrate/restrict (39.05624s) stopped
T02 >> 1463056543.26567197 Hartree integrate/restrict (39.05632s) started
T02 << 1463056543.58804607 Hartree integrate/restrict (39.37869s) stopped
T02 >> 1463056543.58813310 Atomic (703.60433s) started
T02 >> 1463056543.59085488 XC Correction (0.00373s) started
T02 << 1463056543.59087896 XC Correction (0.00375s) stopped
T02 << 1463056552.06346893 Atomic (712.07967s) stopped
T02 >> 1463056552.06359100 Communicate (520.33893s) started
T02 << 1463056557.12210703 Communicate (525.39745s) stopped
T02 << 1463056557.12213612 Hamiltonian (4831.24727s) stopped
T02 >> 1463056557.12215805 LCAO eigensolver (8452.94608s) started
T02 >> 1463056557.12217212 Potential matrix (182.78768s) started
T02 << 1463056558.55727100 Potential matrix (184.22278s) stopped
T02 >> 1463056558.55735898 DistributedAtomicCorrection (94.10835s) started
T02 << 1463056559.35612988 DistributedAtomicCorrection (94.90712s) stopped
T02 >> 1463056559.35618305 Distribute overlap matrix (850.15701s) started
T02 >> 1463056559.35623002 blocked summation (574.96851s) started
T02 << 1463056564.24626398 blocked summation (579.85855s) stopped
T02 >> 1463056564.25557303 Scalapack redistribute (273.95117s) started
T02 << 1463056566.14256597 Scalapack redistribute (275.83816s) stopped
T02 << 1463056566.14266801 Distribute overlap matrix (856.94349s) stopped
T02 >> 1463056566.14713311 Blacs Orbital Layouts (6972.56803s) started
T02 >> 1463056566.15504789 General diagonalize (6935.65265s) started
T02 << 1463056621.68697000 General diagonalize (6991.18457s) stopped
T02 >> 1463056621.68702102 Redistribute coefs (0.53882s) started
T02 << 1463056621.69155312 Redistribute coefs (0.54335s) stopped
T02 >> 1463056621.69160104 Send coefs to domains (35.28573s) started
T02 << 1463056622.00203395 Send coefs to domains (35.59616s) stopped
T02 << 1463056622.00228190 Blacs Orbital Layouts (7028.42318s) stopped
T02 >> 1463056622.00231600 Calculate projections (352.70976s) started
T02 << 1463056624.74076390 Calculate projections (355.44821s) stopped
T02 << 1463056624.74117589 LCAO eigensolver (8520.56509s) stopped
T02 << 1463056626.23830009 SCF-cycle (15519.65995s) stopped
T02 >> 1463056630.36355901 Force calculation (1797.02403s) started
T02 >> 1463056630.36367893 LCAO forces (1448.29787s) started
T02 >> 1463056630.36406302 Initial (0.00049s) started
T02 << 1463056630.36407399 Initial (0.00050s) stopped
T02 >> 1463056630.37062907 Get density matrix (776.27596s) started
T02 << 1463056639.49140096 Get density matrix (785.39673s) stopped
T02 >> 1463056639.49145699 Potential (204.39751s) started
T02 << 1463056649.21765900 Potential (214.12371s) stopped
T02 >> 1463056649.21772408 Get density matrix (785.39678s) started
T02 << 1463056677.00612903 Get density matrix (813.18518s) stopped
T02 >> 1463056677.00620699 Prepare TCI loop (48.73886s) started
T02 >> 1463056677.00684690 Get neighbors (44.78731s) started
T02 << 1463056679.32127190 Get neighbors (47.10173s) stopped
T02 >> 1463056679.32153893 broadcast dH (3.93120s) started
T02 << 1463056679.33300710 broadcast dH (3.94266s) stopped
T02 << 1463056679.33305311 Prepare TCI loop (51.06571s) stopped
T02 >> 1463056679.33307099 Not so complicated loop (133.73607s) started
T02 << 1463056685.94446301 Not so complicated loop (140.34746s) stopped
T02 >> 1463056686.09321094 Complicated loop (282.04263s) started
T02 << 1463056699.92898393 Complicated loop (295.87841s) stopped
T02 >> 1463056699.94128990 Wait for sum (0.00227s) started
T02 << 1463056699.94138503 Wait for sum (0.00237s) stopped
T02 << 1463056699.94139910 LCAO forces (1517.87559s) stopped
T02 << 1463056715.74602008 Force calculation (1882.40649s) stopped
T02 >> 1463056715.76491594 Initialization (2610.01215s) started
T02 << 1463056715.76512599 Initialization (2610.01236s) stopped
T02 >> 1463056715.76548409 Initialization (2610.01238s) started
T02 << 1463056715.76563311 Initialization (2610.01253s) stopped
T02 >> 1463056715.76578307 Initialization (2610.01255s) started
T02 << 1463056715.76592493 Initialization (2610.01269s) stopped
T02 >> 1463056736.15710211 Initialization (2610.01271s) started
T02 >> 1463056736.18863010 Basic WFS set positions (2.17837s) started
T02 >> 1463056736.18865991 Redistribute (0.00941s) started
T02 << 1463056736.18879390 Redistribute (0.00954s) stopped
T02 << 1463056736.31001806 Basic WFS set positions (2.29976s) stopped
T02 >> 1463056736.31004500 Basis functions set positions (44.15806s) started
T02 << 1463056738.45820904 Basis functions set positions (46.30622s) stopped
T02 >> 1463056738.45925403 TCI: Calculate S, T, P (407.74661s) started
T02 << 1463056758.53178692 TCI: Calculate S, T, P (427.81914s) stopped
T02 >> 1463056758.53191996 blocked summation (550.65716s) started
T02 << 1463056792.11252689 blocked summation (584.23776s) stopped
T02 >> 1463056792.12189603 Scalapack redistribute (109.99188s) started
T02 << 1463056794.85326600 Scalapack redistribute (112.72325s) stopped
T02 >> 1463056794.85427094 blocked summation (584.23780s) started
T02 << 1463056795.89862108 blocked summation (585.28215s) stopped
T02 >> 1463056795.90775108 Scalapack redistribute (112.72329s) started
T02 << 1463056796.19255805 Scalapack redistribute (113.00809s) stopped
T02 >> 1463056796.19512296 Redistribute (0.02983s) started
T02 << 1463056796.19590211 Redistribute (0.03061s) stopped
T02 >> 1463056797.97039104 Redistribute (0.03063s) started
T02 << 1463056797.97103190 Redistribute (0.03127s) stopped
T02 >> 1463056797.98807812 LCAO WFS Initialize (1448.97231s) started
T02 >> 1463056797.98811007 Density initialize from wavefunctions (306.34710s) started
T02 >> 1463056797.99239206 Calculate density matrix (211.78758s) started
T02 << 1463056807.87099791 Calculate density matrix (221.66619s) stopped
T02 >> 1463056807.87106490 Construct density (28.04656s) started
T02 << 1463056809.20630598 Construct density (29.38180s) stopped
T02 >> 1463056809.22047901 Symmetrize density (0.00174s) started
T02 << 1463056809.22054791 Symmetrize density (0.00181s) stopped
T02 << 1463056812.33038211 Density initialize from wavefunctions (320.68937s) stopped
T02 >> 1463056812.33089304 Hamiltonian (1141.64257s) started
T02 >> 1463056812.33091998 vbar (0.52758s) started
T02 << 1463056812.35868502 vbar (0.55534s) stopped
T02 >> 1463056812.35887694 XC 3D grid (608.61835s) started
T02 >> 1463056812.80968690 van der Waals (589.11581s) started
T02 >> 1463056812.91564012 semilocal (120.14448s) started
T02 << 1463056818.36997795 semilocal (125.59882s) stopped
T02 >> 1463056818.43970609 redistribute (58.04883s) started
T02 << 1463056819.36611509 redistribute (58.97524s) stopped
T02 >> 1463056819.36620212 libvdwxc nonlocal (407.04636s) started
T02 << 1463056838.07734895 libvdwxc nonlocal (425.75751s) stopped
T02 >> 1463056838.07739997 redistribute (58.97528s) started
T02 << 1463056839.74285889 redistribute (60.64073s) stopped
T02 << 1463056839.74412799 van der Waals (616.05025s) stopped
T02 << 1463056840.16605306 XC 3D grid (636.42552s) stopped
T02 >> 1463056840.16610289 Poisson (248.43779s) started
T02 << 1463056849.61668491 Poisson (257.88837s) stopped
T02 >> 1463056849.61676192 Hartree integrate/restrict (8.39815s) started
T02 << 1463056849.65804911 Hartree integrate/restrict (8.43944s) stopped
T02 >> 1463056849.65810895 Hartree integrate/restrict (8.43948s) started
T02 << 1463056850.03034902 Hartree integrate/restrict (8.81172s) stopped
T02 >> 1463056850.03042507 Atomic (170.55636s) started
T02 >> 1463056850.03329897 XC Correction (0.00085s) started
T02 << 1463056850.03331590 XC Correction (0.00086s) stopped
T02 << 1463056859.91293097 Atomic (180.43887s) stopped
T02 >> 1463056859.91307306 Communicate (105.07471s) started
T02 << 1463056865.58168507 Communicate (110.74333s) stopped
T02 << 1463056865.58170891 Hamiltonian (1194.89339s) stopped
T02 << 1463056865.58172202 LCAO WFS Initialize (1516.56595s) stopped
T02 << 1463056865.59366393 Initialization (2739.44927s) stopped
T02 >> 1463056865.62059689 SCF-cycle (15519.65997s) started
T02 >> 1463056865.62064290 LCAO eigensolver (8520.56511s) started
T02 >> 1463056865.62065601 Potential matrix (184.22283s) started
T02 << 1463056867.06030798 Potential matrix (185.66248s) stopped
T02 >> 1463056867.06037903 DistributedAtomicCorrection (94.90716s) started
T02 << 1463056867.82463408 DistributedAtomicCorrection (95.67142s) stopped
T02 >> 1463056867.82467890 Distribute overlap matrix (856.94351s) started
T02 >> 1463056867.82471991 blocked summation (579.85859s) started
T02 << 1463056873.07241201 blocked summation (585.10628s) stopped
T02 >> 1463056873.08161712 Scalapack redistribute (275.83822s) started
T02 << 1463056874.72025204 Scalapack redistribute (277.47686s) stopped
T02 << 1463056874.72035193 Distribute overlap matrix (863.83918s) stopped
T02 >> 1463056874.72482109 Blacs Orbital Layouts (7028.42320s) started
T02 >> 1463056874.73307300 General diagonalize (6991.18461s) started
T02 << 1463056931.04585409 General diagonalize (7047.49739s) stopped
T02 >> 1463056931.04589605 Redistribute coefs (0.54339s) started
T02 << 1463056931.05040312 Redistribute coefs (0.54789s) stopped
T02 >> 1463056931.05044198 Send coefs to domains (35.59620s) started
T02 << 1463056931.38177204 Send coefs to domains (35.92753s) stopped
T02 << 1463056931.38215709 Blacs Orbital Layouts (7085.08054s) stopped
T02 >> 1463056931.38218904 Calculate projections (355.44831s) started
T02 << 1463056934.11692595 Calculate projections (358.18304s) stopped
T02 << 1463056934.11728406 LCAO eigensolver (8589.06175s) stopped
T02 >> 1463056935.61483407 Density (1986.47501s) started
T02 >> 1463056935.61484909 Pseudo density (1639.13301s) started
T02 >> 1463056935.61733389 Calculate density matrix (1495.31782s) started
T02 << 1463056949.76323009 Calculate density matrix (1509.46371s) stopped
T02 >> 1463056949.76331997 Construct density (141.68669s) started
T02 << 1463056951.09709811 Construct density (143.02047s) stopped
T02 >> 1463056951.11380005 Symmetrize density (0.00919s) started
T02 << 1463056951.11385989 Symmetrize density (0.00925s) stopped
T02 << 1463056951.11613894 Pseudo density (1654.63430s) stopped
T02 >> 1463056951.11619306 Atomic density matrices (305.09237s) started
T02 << 1463056954.03288794 Atomic density matrices (308.00907s) stopped
T02 >> 1463056954.03293490 Multipole moments (0.99500s) started
T02 << 1463056954.04350901 Multipole moments (1.00558s) stopped
T02 >> 1463056954.04353309 Normalize (0.68573s) started
T02 << 1463056954.04989100 Normalize (0.69209s) stopped
T02 >> 1463056954.04994106 Mix (40.56086s) started
T02 << 1463056954.41617894 Mix (40.92710s) stopped
T02 << 1463056954.41623092 Density (2005.27641s) stopped
T02 >> 1463056954.41626501 Hamiltonian (4831.24728s) started
T02 >> 1463056954.41628408 vbar (2.63173s) started
T02 << 1463056954.43921304 vbar (2.65466s) stopped
T02 >> 1463056954.43932295 XC 3D grid (2937.14970s) started
T02 >> 1463056954.90751290 van der Waals (2841.36383s) started
T02 >> 1463056955.01531410 semilocal (572.88499s) started
T02 << 1463056960.46239901 semilocal (578.33207s) stopped
T02 >> 1463056960.53042197 redistribute (288.46653s) started
T02 << 1463056961.41667390 redistribute (289.35279s) stopped
T02 >> 1463056961.41671491 libvdwxc nonlocal (1961.19025s) started
T02 << 1463056979.78384089 libvdwxc nonlocal (1979.55738s) stopped
T02 >> 1463056979.78388596 redistribute (289.35282s) started
T02 << 1463056981.58370495 redistribute (291.15264s) stopped
T02 << 1463056981.58529210 van der Waals (2868.04161s) stopped
T02 << 1463056981.99748993 XC 3D grid (2964.70786s) stopped
T02 >> 1463056981.99753189 Poisson (614.58146s) started
T02 << 1463056987.79880691 Poisson (620.38274s) stopped
T02 >> 1463056987.79893303 Hartree integrate/restrict (39.37873s) started
T02 << 1463056987.83466005 Hartree integrate/restrict (39.41446s) stopped
T02 >> 1463056987.83478904 Hartree integrate/restrict (39.41454s) started
T02 << 1463056988.16466904 Hartree integrate/restrict (39.74442s) stopped
T02 >> 1463056988.16474104 Atomic (712.07970s) started
T02 >> 1463056988.16717291 XC Correction (0.00377s) started
T02 << 1463056988.16719103 XC Correction (0.00378s) stopped
T02 << 1463056998.04549789 Atomic (721.96045s) stopped
T02 >> 1463056998.04558611 Communicate (525.39747s) started
T02 << 1463057003.44498205 Communicate (530.79686s) stopped
T02 << 1463057003.44501805 Hamiltonian (4880.27604s) stopped
T02 >> 1463057003.44504094 LCAO eigensolver (8589.06177s) started
T02 >> 1463057003.44505310 Potential matrix (185.66252s) started
T02 << 1463057004.89079595 Potential matrix (187.10827s) stopped
T02 >> 1463057004.89086509 DistributedAtomicCorrection (95.67145s) started
T02 << 1463057005.66189289 DistributedAtomicCorrection (96.44248s) stopped
T02 >> 1463057005.66193795 Distribute overlap matrix (863.83919s) started
T02 >> 1463057005.66197896 blocked summation (585.10631s) started
T02 << 1463057010.85576510 blocked summation (590.30010s) stopped
T02 >> 1463057010.86531591 Scalapack redistribute (277.47692s) started
T02 << 1463057012.63871002 Scalapack redistribute (279.25031s) stopped
T02 << 1463057012.63878798 Distribute overlap matrix (870.81604s) stopped
T02 >> 1463057012.64329600 Blacs Orbital Layouts (7085.08056s) started
T02 >> 1463057012.65178394 General diagonalize (7047.49743s) started
T02 << 1463057068.33153391 General diagonalize (7103.17718s) stopped
T02 >> 1463057068.33158588 Redistribute coefs (0.54792s) started
T02 << 1463057068.33701110 Redistribute coefs (0.55335s) stopped
T02 >> 1463057068.33705997 Send coefs to domains (35.92759s) started
T02 << 1463057068.47554588 Send coefs to domains (36.06608s) stopped
T02 << 1463057068.47610903 Blacs Orbital Layouts (7140.91337s) stopped
T02 >> 1463057068.47614408 Calculate projections (358.18309s) started
T02 << 1463057071.21144009 Calculate projections (360.91839s) stopped
T02 << 1463057071.21188092 LCAO eigensolver (8656.82861s) stopped
T02 >> 1463057072.68803692 Density (2005.27643s) started
T02 >> 1463057072.68805289 Pseudo density (1654.63434s) started
T02 >> 1463057072.69042897 Calculate density matrix (1509.46378s) started
T02 << 1463057087.04062009 Calculate density matrix (1523.81397s) stopped
T02 >> 1463057087.04072595 Construct density (143.02051s) started
T02 << 1463057088.37172008 Construct density (144.35151s) stopped
T02 >> 1463057088.38600111 Symmetrize density (0.00927s) started
T02 << 1463057088.38607407 Symmetrize density (0.00934s) stopped
T02 << 1463057088.38804793 Pseudo density (1670.33433s) stopped
T02 >> 1463057088.38811398 Atomic density matrices (308.00911s) started
T02 << 1463057091.30671597 Atomic density matrices (310.92771s) stopped
T02 >> 1463057091.30675292 Multipole moments (1.00559s) started
T02 << 1463057091.31691408 Multipole moments (1.01576s) stopped
T02 >> 1463057091.31693792 Normalize (0.69213s) started
T02 << 1463057091.32277489 Normalize (0.69796s) stopped
T02 >> 1463057091.32284808 Mix (40.92715s) started
T02 << 1463057091.69412804 Mix (41.29843s) stopped
T02 << 1463057091.69419503 Density (2024.28258s) stopped
T02 >> 1463057091.69422507 Hamiltonian (4880.27605s) started
T02 >> 1463057091.69424105 vbar (2.65472s) started
T02 << 1463057091.71565390 vbar (2.67614s) stopped
T02 >> 1463057091.71578503 XC 3D grid (2964.70789s) started
T02 >> 1463057092.20871496 van der Waals (2868.04169s) started
T02 >> 1463057092.31229091 semilocal (578.33216s) started
T02 << 1463057097.64993811 semilocal (583.66981s) stopped
T02 >> 1463057097.72129011 redistribute (291.15270s) started
T02 << 1463057098.74406505 redistribute (292.17547s) stopped
T02 >> 1463057098.74411702 libvdwxc nonlocal (1979.55741s) started
T02 << 1463057117.48825598 libvdwxc nonlocal (1998.30155s) stopped
T02 >> 1463057117.48832297 redistribute (292.17551s) started
T02 << 1463057119.14843988 redistribute (293.83563s) stopped
T02 << 1463057119.14984012 van der Waals (2894.98281s) stopped
T02 << 1463057119.55433393 XC 3D grid (2992.54644s) stopped
T02 >> 1463057119.55438399 Poisson (620.38284s) started
T02 << 1463057125.36734104 Poisson (626.19580s) stopped
T02 >> 1463057125.36741209 Hartree integrate/restrict (39.74445s) started
T02 << 1463057125.40882111 Hartree integrate/restrict (39.78586s) stopped
T02 >> 1463057125.40886903 Hartree integrate/restrict (39.78589s) started
T02 << 1463057125.73868799 Hartree integrate/restrict (40.11571s) stopped
T02 >> 1463057125.73877501 Atomic (721.96047s) started
T02 >> 1463057125.74147105 XC Correction (0.00380s) started
T02 << 1463057125.74149990 XC Correction (0.00383s) stopped
T02 << 1463057135.59957099 Atomic (731.82127s) stopped
T02 >> 1463057135.59966612 Communicate (530.79689s) started
T02 << 1463057140.61482000 Communicate (535.81204s) stopped
T02 << 1463057140.61484599 Hamiltonian (4929.19667s) stopped
T02 >> 1463057140.61486793 LCAO eigensolver (8656.82863s) started
T02 >> 1463057140.61488008 Potential matrix (187.10830s) started
T02 << 1463057142.05904007 Potential matrix (188.55246s) stopped
T02 >> 1463057142.05912590 DistributedAtomicCorrection (96.44252s) started
T02 << 1463057142.84028101 DistributedAtomicCorrection (97.22367s) stopped
T02 >> 1463057142.84033489 Distribute overlap matrix (870.81605s) started
T02 >> 1463057142.84038401 blocked summation (590.30013s) started
T02 << 1463057148.13269496 blocked summation (595.59244s) stopped
T02 >> 1463057148.14208388 Scalapack redistribute (279.25037s) started
T02 << 1463057149.69070792 Scalapack redistribute (280.79899s) stopped
T02 << 1463057149.69080210 Distribute overlap matrix (877.66652s) stopped
T02 >> 1463057149.69524407 Blacs Orbital Layouts (7140.91339s) started
T02 >> 1463057149.70348501 General diagonalize (7103.17722s) started
T02 << 1463057205.65811491 General diagonalize (7159.13185s) stopped
T02 >> 1463057205.65815997 Redistribute coefs (0.55338s) started
T02 << 1463057205.66318107 Redistribute coefs (0.55841s) stopped
T02 >> 1463057205.66321993 Send coefs to domains (36.06615s) started
T02 << 1463057205.76611400 Send coefs to domains (36.16904s) stopped
T02 << 1463057205.76663709 Blacs Orbital Layouts (7196.98478s) stopped
T02 >> 1463057205.76666689 Calculate projections (360.91845s) started
T02 << 1463057208.50641704 Calculate projections (363.65820s) stopped
T02 << 1463057208.50683594 LCAO eigensolver (8724.72060s) stopped
T02 >> 1463057209.99703097 Density (2024.28260s) started
T02 >> 1463057209.99704599 Pseudo density (1670.33439s) started
T02 >> 1463057209.99941397 Calculate density matrix (1523.81404s) started
T02 << 1463057224.00256705 Calculate density matrix (1537.81719s) stopped
T02 >> 1463057224.00262594 Construct density (144.35157s) started
T02 << 1463057225.34256196 Construct density (145.69150s) stopped
T02 >> 1463057225.35930490 Symmetrize density (0.00936s) started
T02 << 1463057225.35936189 Symmetrize density (0.00941s) stopped
T02 << 1463057225.36163998 Pseudo density (1685.69898s) stopped
T02 >> 1463057225.36169600 Atomic density matrices (310.92774s) started
T02 << 1463057228.16274500 Atomic density matrices (313.72878s) stopped
T02 >> 1463057228.16277790 Multipole moments (1.01577s) started
T02 << 1463057228.17359805 Multipole moments (1.02659s) stopped
T02 >> 1463057228.17362499 Normalize (0.69801s) started
T02 << 1463057228.17988801 Normalize (0.70428s) stopped
T02 >> 1463057228.17992592 Mix (41.29849s) started
T02 << 1463057228.57659507 Mix (41.69516s) stopped
T02 << 1463057228.57663202 Density (2042.86220s) stopped
T02 >> 1463057228.57665706 Hamiltonian (4929.19668s) started
T02 >> 1463057228.57667208 vbar (2.67621s) started
T02 << 1463057228.60028291 vbar (2.69982s) stopped
T02 >> 1463057228.60034299 XC 3D grid (2992.54648s) started
T02 >> 1463057229.07639408 van der Waals (2894.98289s) started
T02 >> 1463057229.18452191 semilocal (583.66993s) started
T02 << 1463057234.67982411 semilocal (589.16523s) stopped
T02 >> 1463057234.74778008 redistribute (293.83570s) started
T02 << 1463057235.64479208 redistribute (294.73271s) stopped
T02 >> 1463057235.64483404 libvdwxc nonlocal (1998.30160s) started
T02 << 1463057254.00139904 libvdwxc nonlocal (2016.65817s) stopped
T02 >> 1463057254.00146699 redistribute (294.73274s) started
T02 << 1463057255.85719395 redistribute (296.58847s) stopped
T02 << 1463057255.85852194 van der Waals (2921.76501s) stopped
T02 << 1463057256.26586390 XC 3D grid (3020.21200s) stopped
T02 >> 1463057256.26590991 Poisson (626.19586s) started
T02 << 1463057262.02255201 Poisson (631.95250s) stopped
T02 >> 1463057262.02262402 Hartree integrate/restrict (40.11575s) started
T02 << 1463057262.06378293 Hartree integrate/restrict (40.15691s) stopped
T02 >> 1463057262.06383491 Hartree integrate/restrict (40.15694s) started
T02 << 1463057262.39031410 Hartree integrate/restrict (40.48342s) stopped
T02 >> 1463057262.39039993 Atomic (731.82130s) started
T02 >> 1463057262.39311409 XC Correction (0.00384s) started
T02 << 1463057262.39314294 XC Correction (0.00387s) stopped
T02 << 1463057271.70550609 Atomic (741.13640s) stopped
T02 >> 1463057271.70560408 Communicate (535.81206s) started
T02 << 1463057276.34169102 Communicate (540.44815s) stopped
T02 << 1463057276.34172010 Hamiltonian (4976.96174s) stopped
T02 >> 1463057276.34174204 LCAO eigensolver (8724.72062s) started
T02 >> 1463057276.34175396 Potential matrix (188.55251s) started
T02 << 1463057277.78270006 Potential matrix (189.99346s) stopped
T02 >> 1463057277.78280091 DistributedAtomicCorrection (97.22372s) started
T02 << 1463057278.55186510 DistributedAtomicCorrection (97.99278s) stopped
T02 >> 1463057278.55191898 Distribute overlap matrix (877.66653s) started
T02 >> 1463057278.55196595 blocked summation (595.59248s) started
T02 << 1463057283.82971001 blocked summation (600.87022s) stopped
T02 >> 1463057283.83986902 Scalapack redistribute (280.79905s) started
T02 << 1463057285.25826597 Scalapack redistribute (282.21744s) stopped
T02 << 1463057285.25835705 Distribute overlap matrix (884.37297s) stopped
T02 >> 1463057285.26300812 Blacs Orbital Layouts (7196.98480s) started
T02 >> 1463057285.27121091 General diagonalize (7159.13188s) started
T02 << 1463057340.55128694 General diagonalize (7214.41196s) stopped
T02 >> 1463057340.55134106 Redistribute coefs (0.55844s) started
T02 << 1463057340.55644798 Redistribute coefs (0.56354s) stopped
T02 >> 1463057340.55649710 Send coefs to domains (36.16908s) started
T02 << 1463057340.85201001 Send coefs to domains (36.46459s) stopped
T02 << 1463057340.85247111 Blacs Orbital Layouts (7252.57427s) stopped
T02 >> 1463057340.85250092 Calculate projections (363.65825s) started
T02 << 1463057343.58481598 Calculate projections (366.39057s) stopped
T02 << 1463057343.58502197 LCAO eigensolver (8791.96390s) stopped
T02 >> 1463057345.09067607 Density (2042.86221s) started
T02 >> 1463057345.09069204 Pseudo density (1685.69903s) started
T02 >> 1463057345.09310794 Calculate density matrix (1537.81723s) started
T02 << 1463057359.03065801 Calculate density matrix (1551.75478s) stopped
T02 >> 1463057359.03071189 Construct density (145.69155s) started
T02 << 1463057360.36150789 Construct density (147.02235s) stopped
T02 >> 1463057360.37637401 Symmetrize density (0.00943s) started
T02 << 1463057360.37642908 Symmetrize density (0.00949s) stopped
T02 << 1463057360.37870002 Pseudo density (1700.98703s) stopped
T02 >> 1463057360.37875509 Atomic density matrices (313.72881s) started
T02 << 1463057363.23650694 Atomic density matrices (316.58656s) stopped
T02 >> 1463057363.23654008 Multipole moments (1.02661s) started
T02 << 1463057363.24812794 Multipole moments (1.03820s) stopped
T02 >> 1463057363.24815202 Normalize (0.70430s) started
T02 << 1463057363.25460005 Normalize (0.71075s) stopped
T02 >> 1463057363.25465012 Mix (41.69520s) started
T02 << 1463057363.63456798 Mix (42.07512s) stopped
T02 << 1463057363.63463402 Density (2061.40617s) stopped
T02 >> 1463057363.63467097 Hamiltonian (4976.96176s) started
T02 >> 1463057363.63468790 vbar (2.69985s) started
T02 << 1463057363.65767694 vbar (2.72284s) stopped
T02 >> 1463057363.65782595 XC 3D grid (3020.21204s) started
T02 >> 1463057364.14058495 van der Waals (2921.76506s) started
T02 >> 1463057364.24724603 semilocal (589.16531s) started
T02 << 1463057369.64922810 semilocal (594.56729s) stopped
T02 >> 1463057369.71763706 redistribute (296.58853s) started
T02 << 1463057370.70127296 redistribute (297.57217s) stopped
T02 >> 1463057370.70132494 libvdwxc nonlocal (2016.65822s) started
T02 << 1463057389.34013104 libvdwxc nonlocal (2035.29703s) stopped
T02 >> 1463057389.34020996 redistribute (297.57221s) started
T02 << 1463057391.11761808 redistribute (299.34961s) stopped
T02 << 1463057391.11895204 van der Waals (2948.74343s) stopped
T02 << 1463057391.53610611 XC 3D grid (3048.09032s) stopped
T02 >> 1463057391.53615189 Poisson (631.95255s) started
T02 << 1463057395.91328907 Poisson (636.32969s) stopped
T02 >> 1463057395.91335702 Hartree integrate/restrict (40.48346s) started
T02 << 1463057395.95987105 Hartree integrate/restrict (40.52998s) stopped
T02 >> 1463057395.95992804 Hartree integrate/restrict (40.53001s) started
T02 << 1463057396.28010607 Hartree integrate/restrict (40.85019s) stopped
T02 >> 1463057396.28019404 Atomic (741.13643s) started
T02 >> 1463057396.28295398 XC Correction (0.00388s) started
T02 << 1463057396.28298497 XC Correction (0.00392s) stopped
T02 << 1463057405.07528496 Atomic (749.93152s) stopped
T02 >> 1463057405.07540488 Communicate (540.44817s) started
T02 << 1463057410.18138099 Communicate (545.55414s) stopped
T02 << 1463057410.18142200 Hamiltonian (5023.50851s) stopped
T02 >> 1463057410.18144894 LCAO eigensolver (8791.96392s) started
T02 >> 1463057410.18146300 Potential matrix (189.99352s) started
T02 << 1463057411.62526202 Potential matrix (191.43732s) stopped
T02 >> 1463057411.62536097 DistributedAtomicCorrection (97.99283s) started
T02 << 1463057412.42954612 DistributedAtomicCorrection (98.79701s) stopped
T02 >> 1463057412.42959309 Distribute overlap matrix (884.37299s) started
T02 >> 1463057412.42964411 blocked summation (600.87026s) started
T02 << 1463057417.59015298 blocked summation (606.03077s) stopped
T02 >> 1463057417.60021400 Scalapack redistribute (282.21751s) started
T02 << 1463057419.16883206 Scalapack redistribute (283.78612s) stopped
T02 << 1463057419.16893506 Distribute overlap matrix (891.11233s) stopped
T02 >> 1463057419.17354488 Blacs Orbital Layouts (7252.57429s) started
T02 >> 1463057419.18194795 General diagonalize (7214.41201s) started
T02 << 1463057473.37747693 General diagonalize (7268.60754s) stopped
T02 >> 1463057473.37753105 Redistribute coefs (0.56358s) started
T02 << 1463057473.38269401 Redistribute coefs (0.56874s) stopped
T02 >> 1463057473.38277602 Send coefs to domains (36.46464s) started
T02 << 1463057473.47750998 Send coefs to domains (36.55937s) stopped
T02 << 1463057473.47795105 Blacs Orbital Layouts (7306.87869s) stopped
T02 >> 1463057473.47798896 Calculate projections (366.39062s) started
T02 << 1463057476.21198702 Calculate projections (369.12462s) stopped
T02 << 1463057476.21232605 LCAO eigensolver (8857.99479s) stopped
T02 << 1463057477.68661308 SCF-cycle (16131.72599s) stopped
T02 >> 1463057481.84191608 Force calculation (1882.40651s) started
T02 >> 1463057481.84202909 LCAO forces (1517.87560s) started
T02 >> 1463057481.84240198 Initial (0.00052s) started
T02 << 1463057481.84241295 Initial (0.00053s) stopped
T02 >> 1463057481.84894300 Get density matrix (813.18523s) started
T02 << 1463057491.03610802 Get density matrix (822.37239s) stopped
T02 >> 1463057491.03615189 Potential (214.12376s) started
T02 << 1463057500.71354198 Potential (223.80115s) stopped
T02 >> 1463057500.71359491 Get density matrix (822.37243s) started
T02 << 1463057528.65055108 Get density matrix (850.30938s) stopped
T02 >> 1463057528.65060997 Prepare TCI loop (51.06572s) started
T02 >> 1463057528.65113997 Get neighbors (47.10178s) started
T02 << 1463057530.66140509 Get neighbors (49.11204s) stopped
T02 >> 1463057530.66203094 broadcast dH (3.94269s) started
T02 << 1463057531.00091505 broadcast dH (4.28157s) stopped
T02 << 1463057531.00095797 Prepare TCI loop (53.41607s) stopped
T02 >> 1463057531.00097704 Not so complicated loop (140.34750s) started
T02 << 1463057537.22738194 Not so complicated loop (146.57391s) stopped
T02 >> 1463057537.34669995 Complicated loop (295.87845s) started
T02 << 1463057550.57084203 Complicated loop (309.10259s) stopped
T02 >> 1463057550.58064604 Wait for sum (0.00238s) started
T02 << 1463057550.58073092 Wait for sum (0.00247s) stopped
T02 << 1463057550.58074594 LCAO forces (1586.61432s) stopped
T02 << 1463057567.36034489 Force calculation (1967.92494s) stopped
T02 >> 1463057567.37839890 Initialization (2739.44929s) started
T02 << 1463057567.37859201 Initialization (2739.44949s) stopped
T02 >> 1463057567.37891793 Initialization (2739.44950s) started
T02 << 1463057567.37906408 Initialization (2739.44965s) stopped
T02 >> 1463057567.37920690 Initialization (2739.44966s) started
T02 << 1463057567.37934899 Initialization (2739.44981s) stopped
T02 >> 1463057587.75706601 Initialization (2739.44982s) started
T02 >> 1463057587.84090710 Basic WFS set positions (2.29978s) started
T02 >> 1463057587.84093094 Redistribute (0.00956s) started
T02 << 1463057587.84106588 Redistribute (0.00969s) stopped
T02 << 1463057587.96375704 Basic WFS set positions (2.42263s) stopped
T02 >> 1463057587.96379399 Basis functions set positions (46.30625s) started
T02 << 1463057590.14517808 Basis functions set positions (48.48764s) stopped
T02 >> 1463057590.14624810 TCI: Calculate S, T, P (427.81918s) started
T02 << 1463057610.00912309 TCI: Calculate S, T, P (447.68205s) stopped
T02 >> 1463057610.00923991 blocked summation (585.28220s) started
T02 << 1463057644.27138996 blocked summation (619.54435s) stopped
T02 >> 1463057644.28002405 Scalapack redistribute (113.00813s) started
T02 << 1463057648.19618893 Scalapack redistribute (116.92430s) stopped
T02 >> 1463057648.19726205 blocked summation (619.54441s) started
T02 << 1463057649.09623790 blocked summation (620.44338s) stopped
T02 >> 1463057649.10545301 Scalapack redistribute (116.92439s) started
T02 << 1463057649.39917397 Scalapack redistribute (117.21811s) stopped
T02 >> 1463057649.40139008 Redistribute (0.03129s) started
T02 << 1463057649.40211010 Redistribute (0.03201s) stopped
T02 >> 1463057651.07364202 Redistribute (0.03203s) started
T02 << 1463057651.07420707 Redistribute (0.03259s) stopped
T02 >> 1463057651.08932900 LCAO WFS Initialize (1516.56597s) started
T02 >> 1463057651.08939791 Density initialize from wavefunctions (320.68946s) started
T02 >> 1463057651.09563804 Calculate density matrix (221.66623s) started
T02 << 1463057660.91013598 Calculate density matrix (231.48073s) stopped
T02 >> 1463057660.91018891 Construct density (29.38186s) started
T02 << 1463057662.24576211 Construct density (30.71744s) stopped
T02 >> 1463057662.25942802 Symmetrize density (0.00182s) started
T02 << 1463057662.25948095 Symmetrize density (0.00188s) stopped
T02 << 1463057665.46628594 Density initialize from wavefunctions (335.06634s) stopped
T02 >> 1463057665.46655011 Hamiltonian (1194.89340s) started
T02 >> 1463057665.46656799 vbar (0.55546s) started
T02 << 1463057665.48311806 vbar (0.57201s) stopped
T02 >> 1463057665.48319507 XC 3D grid (636.42556s) started
T02 >> 1463057665.96383190 van der Waals (616.05030s) started
T02 >> 1463057666.06501007 semilocal (125.59897s) started
T02 << 1463057671.54681301 semilocal (131.08077s) stopped
T02 >> 1463057671.61775899 redistribute (60.64078s) started
T02 << 1463057672.51340103 redistribute (61.53643s) stopped
T02 >> 1463057672.51344395 libvdwxc nonlocal (425.75754s) started
T02 << 1463057691.02211404 libvdwxc nonlocal (444.26621s) stopped
T02 >> 1463057691.02218199 redistribute (61.53646s) started
T02 << 1463057692.93195200 redistribute (63.44623s) stopped
T02 << 1463057692.93348408 van der Waals (643.01995s) stopped
T02 << 1463057693.33965492 XC 3D grid (664.28202s) stopped
T02 >> 1463057693.33969498 Poisson (257.88843s) started
T02 << 1463057704.07488704 Poisson (268.62362s) stopped
T02 >> 1463057704.07501197 Hartree integrate/restrict (8.81175s) started
T02 << 1463057704.11156011 Hartree integrate/restrict (8.84830s) stopped
T02 >> 1463057704.11166906 Hartree integrate/restrict (8.84838s) started
T02 << 1463057704.45136189 Hartree integrate/restrict (9.18807s) stopped
T02 >> 1463057704.45144701 Atomic (180.43889s) started
T02 >> 1463057704.45425200 XC Correction (0.00088s) started
T02 << 1463057704.45426893 XC Correction (0.00089s) stopped
T02 << 1463057714.39866400 Atomic (190.38611s) stopped
T02 >> 1463057714.39880490 Communicate (110.74334s) started
T02 << 1463057720.03498912 Communicate (116.37953s) stopped
T02 << 1463057720.03501606 Hamiltonian (1249.46187s) stopped
T02 << 1463057720.03502798 LCAO WFS Initialize (1585.51167s) stopped
T02 << 1463057720.04704404 Initialization (2871.73980s) stopped
T02 >> 1463057720.07391906 SCF-cycle (16131.72601s) started
T02 >> 1463057720.07396102 LCAO eigensolver (8857.99481s) started
T02 >> 1463057720.07397389 Potential matrix (191.43737s) started
T02 << 1463057721.51405311 Potential matrix (192.87745s) stopped
T02 >> 1463057721.51412392 DistributedAtomicCorrection (98.79705s) started
T02 << 1463057722.29534793 DistributedAtomicCorrection (99.57827s) stopped
T02 >> 1463057722.29539204 Distribute overlap matrix (891.11234s) started
T02 >> 1463057722.29543591 blocked summation (606.03081s) started
T02 << 1463057727.41151690 blocked summation (611.14689s) stopped
T02 >> 1463057727.42030811 Scalapack redistribute (283.78619s) started
T02 << 1463057729.14794707 Scalapack redistribute (285.51383s) stopped
T02 << 1463057729.14803004 Distribute overlap matrix (897.96498s) stopped
T02 >> 1463057729.15242696 Blacs Orbital Layouts (7306.87871s) started
T02 >> 1463057729.16037202 General diagonalize (7268.60758s) started
T02 << 1463057784.46217895 General diagonalize (7323.90939s) stopped
T02 >> 1463057784.46222305 Redistribute coefs (0.56881s) started
T02 << 1463057784.46648312 Redistribute coefs (0.57307s) stopped
T02 >> 1463057784.46652389 Send coefs to domains (36.55945s) started
T02 << 1463057784.70829391 Send coefs to domains (36.80122s) stopped
T02 << 1463057784.70849800 Blacs Orbital Layouts (7362.43479s) stopped
T02 >> 1463057784.70852590 Calculate projections (369.12468s) started
T02 << 1463057787.43543601 Calculate projections (371.85159s) stopped
T02 << 1463057787.43563294 LCAO eigensolver (8925.35648s) stopped
T02 >> 1463057788.84570789 Density (2061.40619s) started
T02 >> 1463057788.84572196 Pseudo density (1700.98708s) started
T02 >> 1463057788.84812093 Calculate density matrix (1551.75482s) started
T02 << 1463057803.22313595 Calculate density matrix (1566.12983s) stopped
T02 >> 1463057803.22319102 Construct density (147.02239s) started
T02 << 1463057804.55766606 Construct density (148.35687s) stopped
T02 >> 1463057804.57169199 Symmetrize density (0.00950s) started
T02 << 1463057804.57175589 Symmetrize density (0.00957s) stopped
T02 << 1463057804.57359195 Pseudo density (1716.71495s) stopped
T02 >> 1463057804.57364893 Atomic density matrices (316.58659s) started
T02 << 1463057807.37657809 Atomic density matrices (319.38952s) stopped
T02 >> 1463057807.37661004 Multipole moments (1.03822s) started
T02 << 1463057807.38749504 Multipole moments (1.04910s) stopped
T02 >> 1463057807.38751888 Normalize (0.71079s) started
T02 << 1463057807.39321995 Normalize (0.71649s) stopped
T02 >> 1463057807.39332604 Mix (42.07518s) started
T02 << 1463057807.74080205 Mix (42.42266s) stopped
T02 << 1463057807.74087501 Density (2080.30135s) stopped
T02 >> 1463057807.74090695 Hamiltonian (5023.50852s) started
T02 >> 1463057807.74092293 vbar (2.72292s) started
T02 << 1463057807.77355003 vbar (2.75555s) stopped
T02 >> 1463057807.77374291 XC 3D grid (3048.09036s) started
T02 >> 1463057808.21880388 van der Waals (2948.74349s) started
T02 >> 1463057808.32537699 semilocal (594.56742s) started
T02 << 1463057813.77954888 semilocal (600.02159s) stopped
T02 >> 1463057813.84842396 redistribute (299.34969s) started
T02 << 1463057814.76530099 redistribute (300.26657s) stopped
T02 >> 1463057814.76535201 libvdwxc nonlocal (2035.29709s) started
T02 << 1463057833.68930507 libvdwxc nonlocal (2054.22104s) stopped
T02 >> 1463057833.68937206 redistribute (300.26661s) started
T02 << 1463057835.25133705 redistribute (301.82857s) stopped
T02 << 1463057835.25277901 van der Waals (2975.77747s) stopped
T02 << 1463057835.67560601 XC 3D grid (3075.99222s) stopped
T02 >> 1463057835.67565203 Poisson (636.32974s) started
T02 << 1463057841.47336602 Poisson (642.12745s) stopped
T02 >> 1463057841.47343206 Hartree integrate/restrict (40.85023s) started
T02 << 1463057841.51932311 Hartree integrate/restrict (40.89612s) stopped
T02 >> 1463057841.51940989 Hartree integrate/restrict (40.89618s) started
T02 << 1463057841.84061098 Hartree integrate/restrict (41.21738s) stopped
T02 >> 1463057841.84068990 Atomic (749.93155s) started
T02 >> 1463057841.84320903 XC Correction (0.00393s) started
T02 << 1463057841.84323001 XC Correction (0.00395s) stopped
T02 << 1463057851.84382796 Atomic (759.93468s) stopped
T02 >> 1463057851.84391403 Communicate (545.55417s) started
T02 << 1463057857.14285707 Communicate (550.85311s) stopped
T02 << 1463057857.14288306 Hamiltonian (5072.91050s) stopped
T02 >> 1463057857.14290309 LCAO eigensolver (8925.35650s) started
T02 >> 1463057857.14291501 Potential matrix (192.87749s) started
T02 << 1463057858.58774400 Potential matrix (194.32232s) stopped
T02 >> 1463057858.58781290 DistributedAtomicCorrection (99.57831s) started
T02 << 1463057859.36697602 DistributedAtomicCorrection (100.35747s) stopped
T02 >> 1463057859.36702108 Distribute overlap matrix (897.96499s) started
T02 >> 1463057859.36706495 blocked summation (611.14692s) started
T02 << 1463057864.54517889 blocked summation (616.32504s) stopped
T02 >> 1463057864.55553603 Scalapack redistribute (285.51388s) started
T02 << 1463057866.14753604 Scalapack redistribute (287.10588s) stopped
T02 << 1463057866.14762402 Distribute overlap matrix (904.74559s) stopped
T02 >> 1463057866.15218592 Blacs Orbital Layouts (7362.43480s) started
T02 >> 1463057866.16013789 General diagonalize (7323.90942s) started
T02 << 1463057917.87296796 General diagonalize (7375.62225s) stopped
T02 >> 1463057917.87301207 Redistribute coefs (0.57310s) started
T02 << 1463057917.87652802 Redistribute coefs (0.57662s) stopped
T02 >> 1463057917.87659693 Send coefs to domains (36.80126s) started
T02 << 1463057918.26654005 Send coefs to domains (37.19120s) stopped
T02 << 1463057918.26681805 Blacs Orbital Layouts (7414.54944s) stopped
T02 >> 1463057918.26684904 Calculate projections (371.85164s) started
T02 << 1463057920.99543309 Calculate projections (374.58022s) stopped
T02 << 1463057920.99577999 LCAO eigensolver (8989.20938s) stopped
T02 >> 1463057922.40793991 Density (2080.30137s) started
T02 >> 1463057922.40795398 Pseudo density (1716.71499s) started
T02 >> 1463057922.41012001 Calculate density matrix (1566.12987s) started
T02 << 1463057936.49865890 Calculate density matrix (1580.21841s) stopped
T02 >> 1463057936.49871492 Construct density (148.35692s) started
T02 << 1463057937.83442903 Construct density (149.69263s) stopped
T02 >> 1463057937.84840608 Symmetrize density (0.00959s) started
T02 << 1463057937.84846306 Symmetrize density (0.00964s) stopped
T02 << 1463057937.85033107 Pseudo density (1732.15737s) stopped
T02 >> 1463057937.85038900 Atomic density matrices (319.38954s) started
T02 << 1463057940.70372891 Atomic density matrices (322.24288s) stopped
T02 >> 1463057940.70376110 Multipole moments (1.04912s) started
T02 << 1463057940.71506810 Multipole moments (1.06042s) stopped
T02 >> 1463057940.71509194 Normalize (0.71657s) started
T02 << 1463057940.72091603 Normalize (0.72240s) stopped
T02 >> 1463057940.72099590 Mix (42.42273s) started
T02 << 1463057941.08674192 Mix (42.78847s) stopped
T02 << 1463057941.08679795 Density (2098.98023s) stopped
T02 >> 1463057941.08682108 Hamiltonian (5072.91051s) started
T02 >> 1463057941.08683491 vbar (2.75566s) started
T02 << 1463057941.10520291 vbar (2.77402s) stopped
T02 >> 1463057941.10527802 XC 3D grid (3075.99225s) started
T02 >> 1463057941.59012604 van der Waals (2975.77752s) started
T02 >> 1463057941.69067097 semilocal (600.02168s) started
T02 << 1463057947.01165605 semilocal (605.34266s) stopped
T02 >> 1463057947.08544302 redistribute (301.82865s) started
T02 << 1463057948.11918306 redistribute (302.86239s) stopped
T02 >> 1463057948.11922598 libvdwxc nonlocal (2054.22109s) started
T02 << 1463057966.32599306 libvdwxc nonlocal (2072.42786s) stopped
T02 >> 1463057966.32606196 redistribute (302.86242s) started
T02 << 1463057968.14919996 redistribute (304.68556s) stopped
T02 << 1463057968.15040398 van der Waals (3002.33780s) stopped
T02 << 1463057968.59412503 XC 3D grid (3103.48110s) stopped
T02 >> 1463057968.59417009 Poisson (642.12750s) started
T02 << 1463057974.40666389 Poisson (647.94000s) stopped
T02 >> 1463057974.40675402 Hartree integrate/restrict (41.21741s) started
T02 << 1463057974.44444990 Hartree integrate/restrict (41.25511s) stopped
T02 >> 1463057974.44456697 Hartree integrate/restrict (41.25519s) started
T02 << 1463057974.76809502 Hartree integrate/restrict (41.57872s) stopped
T02 >> 1463057974.76818991 Atomic (759.93471s) started
T02 >> 1463057974.77059793 XC Correction (0.00396s) started
T02 << 1463057974.77061701 XC Correction (0.00398s) stopped
T02 << 1463057984.77123809 Atomic (769.93775s) stopped
T02 >> 1463057984.77131295 Communicate (550.85313s) started
T02 << 1463057989.61892009 Communicate (555.70074s) stopped
T02 << 1463057989.61894608 Hamiltonian (5121.44263s) stopped
T02 >> 1463057989.61896491 LCAO eigensolver (8989.20940s) started
T02 >> 1463057989.61897802 Potential matrix (194.32236s) started
T02 << 1463057991.05867004 Potential matrix (195.76205s) stopped
T02 >> 1463057991.05873799 DistributedAtomicCorrection (100.35751s) started
T02 << 1463057991.85270500 DistributedAtomicCorrection (101.15148s) stopped
T02 >> 1463057991.85274911 Distribute overlap matrix (904.74561s) started
T02 >> 1463057991.85279298 blocked summation (616.32507s) started
T02 << 1463057996.97857594 blocked summation (621.45085s) stopped
T02 >> 1463057996.98763895 Scalapack redistribute (287.10594s) started
T02 << 1463057998.71810102 Scalapack redistribute (288.83640s) stopped
T02 << 1463057998.71818399 Distribute overlap matrix (911.61105s) stopped
T02 >> 1463057998.72241807 Blacs Orbital Layouts (7414.54946s) started
T02 >> 1463057998.73036098 General diagonalize (7375.62229s) started
T02 << 1463058054.25606298 General diagonalize (7431.14799s) stopped
T02 >> 1463058054.25611496 Redistribute coefs (0.57668s) started
T02 << 1463058054.26098299 Redistribute coefs (0.58154s) stopped
T02 >> 1463058054.26103497 Send coefs to domains (37.19125s) started
T02 << 1463058054.36707807 Send coefs to domains (37.29729s) stopped
T02 << 1463058054.36736488 Blacs Orbital Layouts (7470.19440s) stopped
T02 >> 1463058054.36743593 Calculate projections (374.58027s) started
T02 << 1463058057.10063195 Calculate projections (377.31347s) stopped
T02 << 1463058057.10107303 LCAO eigensolver (9056.69150s) stopped
T02 >> 1463058058.50840807 Density (2098.98024s) started
T02 >> 1463058058.50842500 Pseudo density (1732.15742s) started
T02 >> 1463058058.51103711 Calculate density matrix (1580.21845s) started
T02 << 1463058072.59962296 Calculate density matrix (1594.30704s) stopped
T02 >> 1463058072.59969401 Construct density (149.69268s) started
T02 << 1463058073.93764806 Construct density (151.03064s) stopped
T02 >> 1463058073.95546794 Symmetrize density (0.00966s) started
T02 << 1463058073.95553708 Symmetrize density (0.00973s) stopped
T02 << 1463058073.95785904 Pseudo density (1747.60685s) stopped
T02 >> 1463058073.95792890 Atomic density matrices (322.24291s) started
T02 << 1463058076.75716090 Atomic density matrices (325.04214s) stopped
T02 >> 1463058076.75719905 Multipole moments (1.06044s) started
T02 << 1463058076.76853609 Multipole moments (1.07178s) stopped
T02 >> 1463058076.76856089 Normalize (0.72246s) started
T02 << 1463058076.77473497 Normalize (0.72864s) stopped
T02 >> 1463058076.77478004 Mix (42.78853s) started
T02 << 1463058077.14876103 Mix (43.16251s) stopped
T02 << 1463058077.14883804 Density (2117.62067s) stopped
T02 >> 1463058077.14887595 Hamiltonian (5121.44265s) started
T02 >> 1463058077.14889193 vbar (2.77406s) started
T02 << 1463058077.17971301 vbar (2.80488s) stopped
T02 >> 1463058077.17986798 XC 3D grid (3103.48114s) started
T02 >> 1463058077.62212396 van der Waals (3002.33785s) started
T02 >> 1463058077.73357105 semilocal (605.34275s) started
T02 << 1463058083.18265796 semilocal (610.79183s) stopped
T02 >> 1463058083.25055289 redistribute (304.68563s) started
T02 << 1463058084.18014097 redistribute (305.61521s) stopped
T02 >> 1463058084.18019295 libvdwxc nonlocal (2072.42791s) started
T02 << 1463058103.06982303 libvdwxc nonlocal (2091.31754s) stopped
T02 >> 1463058103.06989789 redistribute (305.61525s) started
T02 << 1463058104.63353109 redistribute (307.17889s) stopped
T02 << 1463058104.63468289 van der Waals (3029.35041s) stopped
T02 << 1463058105.06323695 XC 3D grid (3131.36451s) stopped
T02 >> 1463058105.06328607 Poisson (647.94007s) started
T02 << 1463058111.13344193 Poisson (654.01022s) stopped
T02 >> 1463058111.13352299 Hartree integrate/restrict (41.57876s) started
T02 << 1463058111.18281198 Hartree integrate/restrict (41.62805s) stopped
T02 >> 1463058111.18286610 Hartree integrate/restrict (41.62809s) started
T02 << 1463058111.54199100 Hartree integrate/restrict (41.98721s) stopped
T02 >> 1463058111.54208398 Atomic (769.93778s) started
T02 >> 1463058111.54443407 XC Correction (0.00399s) started
T02 << 1463058111.54445100 XC Correction (0.00401s) stopped
T02 << 1463058121.26126194 Atomic (779.65696s) stopped
T02 >> 1463058121.26133990 Communicate (555.70075s) started
T02 << 1463058125.41156602 Communicate (559.85098s) stopped
T02 << 1463058125.41159201 Hamiltonian (5169.70536s) stopped
T02 >> 1463058125.41161299 LCAO eigensolver (9056.69152s) started
T02 >> 1463058125.41162491 Potential matrix (195.76209s) started
T02 << 1463058126.84639192 Potential matrix (197.19686s) stopped
T02 >> 1463058126.84646511 DistributedAtomicCorrection (101.15151s) started
T02 << 1463058127.63510394 DistributedAtomicCorrection (101.94015s) stopped
T02 >> 1463058127.63514900 Distribute overlap matrix (911.61106s) started
T02 >> 1463058127.63519311 blocked summation (621.45088s) started
T02 << 1463058132.85430002 blocked summation (626.66999s) stopped
T02 >> 1463058132.86415505 Scalapack redistribute (288.83645s) started
T02 << 1463058134.36454201 Scalapack redistribute (290.33684s) stopped
T02 << 1463058134.36459994 Distribute overlap matrix (918.34051s) stopped
T02 >> 1463058134.36992598 Blacs Orbital Layouts (7470.19446s) started
T02 >> 1463058134.37814808 General diagonalize (7431.14803s) started
T02 << 1463058190.78181100 General diagonalize (7487.55169s) stopped
T02 >> 1463058190.78185701 Redistribute coefs (0.58158s) started
T02 << 1463058190.78565598 Redistribute coefs (0.58538s) stopped
T02 >> 1463058190.78572106 Send coefs to domains (37.29735s) started
T02 << 1463058192.23719597 Send coefs to domains (38.74882s) stopped
T02 << 1463058192.23746490 Blacs Orbital Layouts (7528.06200s) stopped
T02 >> 1463058192.23750091 Calculate projections (377.31353s) started
T02 << 1463058194.98294091 Calculate projections (380.05897s) stopped
T02 << 1463058194.98327804 LCAO eigensolver (9126.26319s) stopped
T02 >> 1463058196.38173699 Density (2117.62069s) started
T02 >> 1463058196.38175201 Pseudo density (1747.60691s) started
T02 >> 1463058196.38411903 Calculate density matrix (1594.30708s) started
T02 << 1463058210.44904494 Calculate density matrix (1608.37201s) stopped
T02 >> 1463058210.44910693 Construct density (151.03070s) started
T02 << 1463058211.79214501 Construct density (152.37374s) stopped
T02 >> 1463058211.80674410 Symmetrize density (0.00975s) started
T02 << 1463058211.80679893 Symmetrize density (0.00980s) stopped
T02 << 1463058211.80875802 Pseudo density (1763.03391s) stopped
T02 >> 1463058211.80881310 Atomic density matrices (325.04217s) started
T02 << 1463058214.70255995 Atomic density matrices (327.93592s) stopped
T02 >> 1463058214.70259309 Multipole moments (1.07180s) started
T02 << 1463058214.71342707 Multipole moments (1.08263s) stopped
T02 >> 1463058214.71345091 Normalize (0.72867s) started
T02 << 1463058214.71919894 Normalize (0.73442s) stopped
T02 >> 1463058214.71928406 Mix (43.16259s) started
T02 << 1463058215.08796096 Mix (43.53126s) stopped
T02 << 1463058215.08799505 Density (2136.32694s) stopped
T02 >> 1463058215.08801794 Hamiltonian (5169.70537s) started
T02 >> 1463058215.08803201 vbar (2.80498s) started
T02 << 1463058215.10915303 vbar (2.82610s) stopped
T02 >> 1463058215.10923505 XC 3D grid (3131.36454s) started
T02 >> 1463058215.58128405 van der Waals (3029.35046s) started
T02 >> 1463058215.68437409 semilocal (610.79189s) started
T02 << 1463058221.11607790 semilocal (616.22360s) stopped
T02 >> 1463058221.18792701 redistribute (307.17895s) started
T02 << 1463058222.18417692 redistribute (308.17520s) stopped
T02 >> 1463058222.18421888 libvdwxc nonlocal (2091.31759s) started
T02 << 1463058240.61933208 libvdwxc nonlocal (2109.75271s) stopped
T02 >> 1463058240.61939692 redistribute (308.17523s) started
T02 << 1463058242.42667890 redistribute (309.98251s) stopped
T02 << 1463058242.42819595 van der Waals (3056.19737s) stopped
T02 << 1463058242.84504604 XC 3D grid (3159.10035s) stopped
T02 >> 1463058242.84508491 Poisson (654.01028s) started
T02 << 1463058247.20892811 Poisson (658.37413s) stopped
T02 >> 1463058247.20900106 Hartree integrate/restrict (41.98725s) started
T02 << 1463058247.24512601 Hartree integrate/restrict (42.02338s) stopped
T02 >> 1463058247.24517488 Hartree integrate/restrict (42.02341s) started
T02 << 1463058247.56950402 Hartree integrate/restrict (42.34774s) stopped
T02 >> 1463058247.56961203 Atomic (779.65699s) started
T02 >> 1463058247.57206607 XC Correction (0.00402s) started
T02 << 1463058247.57208610 XC Correction (0.00404s) stopped
T02 << 1463058256.73791504 Atomic (788.82529s) stopped
T02 >> 1463058256.73801708 Communicate (559.85100s) started
T02 << 1463058261.48450708 Communicate (564.59749s) stopped
T02 << 1463058261.48454189 Hamiltonian (5216.10190s) stopped
T02 >> 1463058261.48456597 LCAO eigensolver (9126.26321s) started
T02 >> 1463058261.48457789 Potential matrix (197.19690s) started
T02 << 1463058262.91479707 Potential matrix (198.62712s) stopped
T02 >> 1463058262.91487098 DistributedAtomicCorrection (101.94019s) started
T02 << 1463058263.73270798 DistributedAtomicCorrection (102.75803s) stopped
T02 >> 1463058263.73275495 Distribute overlap matrix (918.34052s) started
T02 >> 1463058263.73279905 blocked summation (626.67002s) started
T02 << 1463058268.63230991 blocked summation (631.56953s) stopped
T02 >> 1463058268.64221001 Scalapack redistribute (290.33688s) started
T02 << 1463058270.47228909 Scalapack redistribute (292.16695s) stopped
T02 << 1463058270.47238803 Distribute overlap matrix (925.08015s) stopped
T02 >> 1463058270.47653508 Blacs Orbital Layouts (7528.06202s) started
T02 >> 1463058270.48429203 General diagonalize (7487.55173s) started
T02 << 1463058324.19119811 General diagonalize (7541.25863s) stopped
T02 >> 1463058324.19125009 Redistribute coefs (0.58543s) started
T02 << 1463058324.19581389 Redistribute coefs (0.59000s) stopped
T02 >> 1463058324.19586301 Send coefs to domains (38.74886s) started
T02 << 1463058325.61258602 Send coefs to domains (40.16558s) stopped
T02 << 1463058325.61282206 Blacs Orbital Layouts (7583.19831s) stopped
T02 >> 1463058325.61285496 Calculate projections (380.05902s) started
T02 << 1463058328.36092591 Calculate projections (382.80709s) stopped
T02 << 1463058328.36114097 LCAO eigensolver (9193.13978s) stopped
T02 >> 1463058329.75017905 Density (2136.32696s) started
T02 >> 1463058329.75019693 Pseudo density (1763.03396s) started
T02 >> 1463058329.75275302 Calculate density matrix (1608.37205s) started
T02 << 1463058343.84546399 Calculate density matrix (1622.46476s) stopped
T02 >> 1463058343.84554005 Construct density (152.37379s) started
T02 << 1463058345.18449497 Construct density (153.71274s) stopped
T02 >> 1463058345.20034695 Symmetrize density (0.00982s) started
T02 << 1463058345.20041609 Symmetrize density (0.00989s) stopped
T02 << 1463058345.20270395 Pseudo density (1778.48647s) stopped
T02 >> 1463058345.20277190 Atomic density matrices (327.93594s) started
T02 << 1463058348.00091004 Atomic density matrices (330.73408s) stopped
T02 >> 1463058348.00095510 Multipole moments (1.08265s) started
T02 << 1463058348.01118588 Multipole moments (1.09288s) stopped
T02 >> 1463058348.01121092 Normalize (0.73448s) started
T02 << 1463058348.01732302 Normalize (0.74060s) stopped
T02 >> 1463058348.01736903 Mix (43.53130s) started
T02 << 1463058348.40406394 Mix (43.91799s) stopped
T02 << 1463058348.40412998 Density (2154.98091s) stopped
T02 >> 1463058348.40416002 Hamiltonian (5216.10191s) started
T02 >> 1463058348.40417504 vbar (2.82615s) started
T02 << 1463058348.42430997 vbar (2.84628s) stopped
T02 >> 1463058348.42442894 XC 3D grid (3159.10038s) started
T02 >> 1463058348.93283010 van der Waals (3056.19745s) started
T02 >> 1463058349.02250600 semilocal (616.22369s) started
T02 << 1463058354.41381407 semilocal (621.61499s) stopped
T02 >> 1463058354.49215388 redistribute (309.98258s) started
T02 << 1463058355.44043207 redistribute (310.93086s) stopped
T02 >> 1463058355.44051695 libvdwxc nonlocal (2109.75276s) started
T02 << 1463058374.31082606 libvdwxc nonlocal (2128.62307s) stopped
T02 >> 1463058374.31090498 redistribute (310.93090s) started
T02 << 1463058375.97374701 redistribute (312.59374s) stopped
T02 << 1463058375.97513700 van der Waals (3083.23976s) stopped
T02 << 1463058376.40298510 XC 3D grid (3187.07894s) stopped
T02 >> 1463058376.40303707 Poisson (658.37418s) started
T02 << 1463058380.83085608 Poisson (662.80199s) stopped
T02 >> 1463058380.83095789 Hartree integrate/restrict (42.34778s) started
T02 << 1463058380.87046003 Hartree integrate/restrict (42.38729s) stopped
T02 >> 1463058380.87051201 Hartree integrate/restrict (42.38732s) started
T02 << 1463058381.20023894 Hartree integrate/restrict (42.71705s) stopped
T02 >> 1463058381.20032406 Atomic (788.82532s) started
T02 >> 1463058381.20312905 XC Correction (0.00406s) started
T02 << 1463058381.20315599 XC Correction (0.00408s) stopped
T02 << 1463058390.00858402 Atomic (797.63358s) stopped
T02 >> 1463058390.00871491 Communicate (564.59751s) started
T02 << 1463058395.17162704 Communicate (569.76042s) stopped
T02 << 1463058395.17166996 Hamiltonian (5262.86942s) stopped
T02 >> 1463058395.17169595 LCAO eigensolver (9193.13980s) started
T02 >> 1463058395.17171001 Potential matrix (198.62716s) started
T02 << 1463058396.59998107 Potential matrix (200.05543s) stopped
T02 >> 1463058396.60006690 DistributedAtomicCorrection (102.75806s) started
T02 << 1463058397.41460490 DistributedAtomicCorrection (103.57260s) stopped
T02 >> 1463058397.41471696 Distribute overlap matrix (925.08017s) started
T02 >> 1463058397.41474390 blocked summation (631.56957s) started
T02 << 1463058402.31007004 blocked summation (636.46489s) stopped
T02 >> 1463058402.32003808 Scalapack redistribute (292.16703s) started
T02 << 1463058404.08081508 Scalapack redistribute (293.92781s) stopped
T02 << 1463058404.08089900 Distribute overlap matrix (931.74635s) stopped
T02 >> 1463058404.08513689 Blacs Orbital Layouts (7583.19833s) started
T02 >> 1463058404.09298396 General diagonalize (7541.25868s) started
T02 << 1463058459.16148996 General diagonalize (7596.32718s) stopped
T02 >> 1463058459.16154289 Redistribute coefs (0.59004s) started
T02 << 1463058459.16569805 Redistribute coefs (0.59419s) stopped
T02 >> 1463058459.16577697 Send coefs to domains (40.16563s) started
T02 << 1463058459.53836489 Send coefs to domains (40.53821s) stopped
T02 << 1463058459.53858399 Blacs Orbital Layouts (7638.65178s) stopped
T02 >> 1463058459.53861904 Calculate projections (382.80715s) started
T02 << 1463058462.27388597 Calculate projections (385.54242s) stopped
T02 << 1463058462.27408409 LCAO eigensolver (9260.24219s) stopped
T02 << 1463058463.71107602 SCF-cycle (16875.36317s) stopped
T02 >> 1463058467.89123702 Force calculation (1967.92497s) started
T02 >> 1463058467.89135098 LCAO forces (1586.61433s) started
T02 >> 1463058467.89174008 Initial (0.00054s) started
T02 << 1463058467.89175105 Initial (0.00055s) stopped
T02 >> 1463058467.89819503 Get density matrix (850.30942s) started
T02 << 1463058477.06465411 Get density matrix (859.47587s) stopped
T02 >> 1463058477.06471610 Potential (223.80120s) started
T02 << 1463058486.77254295 Potential (233.50902s) stopped
T02 >> 1463058486.77261305 Get density matrix (859.47592s) started
T02 << 1463058514.48580790 Get density matrix (887.18912s) stopped
T02 >> 1463058514.48588395 Prepare TCI loop (53.41608s) started
T02 >> 1463058514.48652411 Get neighbors (49.11209s) started
T02 << 1463058516.81075311 Get neighbors (51.43632s) stopped
T02 >> 1463058516.81101489 broadcast dH (4.28160s) started
T02 << 1463058516.82249188 broadcast dH (4.29307s) stopped
T02 << 1463058516.82253790 Prepare TCI loop (55.75273s) stopped
T02 >> 1463058516.82255602 Not so complicated loop (146.57394s) started
T02 << 1463058523.44489408 Not so complicated loop (153.19628s) stopped
T02 >> 1463058523.59404612 Complicated loop (309.10262s) started
T02 << 1463058537.45860910 Complicated loop (322.96719s) stopped
T02 >> 1463058537.46844602 Wait for sum (0.00248s) started
T02 << 1463058537.46853495 Wait for sum (0.00257s) stopped
T02 << 1463058537.46854901 LCAO forces (1656.19153s) stopped
T02 << 1463058554.27336407 Force calculation (2054.30710s) stopped
T02 >> 1463058554.29207802 Initialization (2871.73982s) started
T02 << 1463058554.29228902 Initialization (2871.74003s) stopped
T02 >> 1463058554.29257298 Initialization (2871.74005s) started
T02 << 1463058554.29272199 Initialization (2871.74020s) stopped
T02 >> 1463058554.29286599 Initialization (2871.74021s) started
T02 << 1463058554.29300594 Initialization (2871.74035s) stopped
T02 >> 1463058574.69142890 Initialization (2871.74037s) started
T02 >> 1463058574.71941900 Basic WFS set positions (2.42266s) started
T02 >> 1463058574.71944809 Redistribute (0.00971s) started
T02 << 1463058574.71958804 Redistribute (0.00985s) stopped
T02 << 1463058574.84505606 Basic WFS set positions (2.54830s) stopped
T02 >> 1463058574.84508395 Basis functions set positions (48.48766s) started
T02 << 1463058576.98881507 Basis functions set positions (50.63139s) stopped
T02 >> 1463058576.99033308 TCI: Calculate S, T, P (447.68209s) started
T02 << 1463058597.16256189 TCI: Calculate S, T, P (467.85432s) stopped
T02 >> 1463058597.16268802 blocked summation (620.44342s) started
T02 << 1463058630.63317704 blocked summation (653.91391s) stopped
T02 >> 1463058630.64224195 Scalapack redistribute (117.21816s) started
T02 << 1463058635.42110205 Scalapack redistribute (121.99702s) stopped
T02 >> 1463058635.42211390 blocked summation (653.91395s) started
T02 << 1463058636.37891889 blocked summation (654.87076s) stopped
T02 >> 1463058636.38873506 Scalapack redistribute (121.99708s) started
T02 << 1463058636.67652893 Scalapack redistribute (122.28487s) stopped
T02 >> 1463058636.67887998 Redistribute (0.03261s) started
T02 << 1463058636.67965198 Redistribute (0.03338s) stopped
T02 >> 1463058638.34086990 Redistribute (0.03340s) started
T02 << 1463058638.34151793 Redistribute (0.03405s) stopped
T02 >> 1463058638.36129808 LCAO WFS Initialize (1585.51169s) started
T02 >> 1463058638.36139107 Density initialize from wavefunctions (335.06640s) started
T02 >> 1463058638.36590004 Calculate density matrix (231.48077s) started
T02 << 1463058649.14286995 Calculate density matrix (242.25774s) stopped
T02 >> 1463058649.14294696 Construct density (30.71749s) started
T02 << 1463058650.48285699 Construct density (32.05740s) stopped
T02 >> 1463058650.49723506 Symmetrize density (0.00190s) started
T02 << 1463058650.49730301 Symmetrize density (0.00196s) stopped
T02 << 1463058653.75673008 Density initialize from wavefunctions (350.46174s) stopped
T02 >> 1463058653.75704193 Hamiltonian (1249.46188s) started
T02 >> 1463058653.75706100 vbar (0.57205s) started
T02 << 1463058653.77586293 vbar (0.59086s) stopped
T02 >> 1463058653.77595401 XC 3D grid (664.28205s) started
T02 >> 1463058654.23459792 van der Waals (643.02002s) started
T02 >> 1463058654.34276295 semilocal (131.08083s) started
T02 << 1463058659.77574992 semilocal (136.51382s) stopped
T02 >> 1463058659.84443402 redistribute (63.44629s) started
T02 << 1463058660.75904989 redistribute (64.36091s) stopped
T02 >> 1463058660.75913596 libvdwxc nonlocal (444.26626s) started
T02 << 1463058679.68365192 libvdwxc nonlocal (463.19078s) stopped
T02 >> 1463058679.68370199 redistribute (64.36094s) started
T02 << 1463058681.28896999 redistribute (65.96621s) stopped
T02 << 1463058681.29039907 van der Waals (670.07582s) stopped
T02 << 1463058681.70471907 XC 3D grid (692.21082s) stopped
T02 >> 1463058681.70476699 Poisson (268.62372s) started
T02 << 1463058691.20215893 Poisson (278.12111s) stopped
T02 >> 1463058691.20224905 Hartree integrate/restrict (9.18811s) started
T02 << 1463058691.25100994 Hartree integrate/restrict (9.23687s) stopped
T02 >> 1463058691.25109100 Hartree integrate/restrict (9.23692s) started
T02 << 1463058691.57699800 Hartree integrate/restrict (9.56283s) stopped
T02 >> 1463058691.57708693 Atomic (190.38613s) started
T02 >> 1463058691.58098507 XC Correction (0.00091s) started
T02 << 1463058691.58101606 XC Correction (0.00094s) stopped
T02 << 1463058701.56671500 Atomic (200.37576s) stopped
T02 >> 1463058701.56692004 Communicate (116.37954s) started
T02 << 1463058707.59242797 Communicate (122.40505s) stopped
T02 << 1463058707.59246993 Hamiltonian (1303.29730s) stopped
T02 << 1463058707.59248400 LCAO WFS Initialize (1654.74287s) stopped
T02 << 1463058707.60537100 Initialization (3004.65431s) stopped
T02 >> 1463058707.63438392 SCF-cycle (16875.36319s) started
T02 >> 1463058707.63443708 LCAO eigensolver (9260.24221s) started
T02 >> 1463058707.63445091 Potential matrix (200.05548s) started
T02 << 1463058709.07784009 Potential matrix (201.49887s) stopped
T02 >> 1463058709.07794094 DistributedAtomicCorrection (103.57265s) started
T02 << 1463058709.86884809 DistributedAtomicCorrection (104.36355s) stopped
T02 >> 1463058709.86889601 Distribute overlap matrix (931.74636s) started
T02 >> 1463058709.86894393 blocked summation (636.46493s) started
T02 << 1463058714.96337104 blocked summation (641.55936s) stopped
T02 >> 1463058714.97332501 Scalapack redistribute (293.92786s) started
T02 << 1463058716.82402110 Scalapack redistribute (295.77856s) stopped
T02 << 1463058716.82416201 Distribute overlap matrix (938.70163s) stopped
T02 >> 1463058716.82806897 Blacs Orbital Layouts (7638.65180s) started
T02 >> 1463058716.83606100 General diagonalize (7596.32723s) started
T02 << 1463058774.56811404 General diagonalize (7654.05928s) stopped
T02 >> 1463058774.56816697 Redistribute coefs (0.59426s) started
T02 << 1463058774.57350492 Redistribute coefs (0.59960s) stopped
T02 >> 1463058774.57355309 Send coefs to domains (40.53826s) started
T02 << 1463058774.66082907 Send coefs to domains (40.62554s) stopped
T02 << 1463058774.66105294 Blacs Orbital Layouts (7696.48478s) stopped
T02 >> 1463058774.66108894 Calculate projections (385.54247s) started
T02 << 1463058777.39302802 Calculate projections (388.27441s) stopped
T02 << 1463058777.39339399 LCAO eigensolver (9330.00116s) stopped
T02 >> 1463058778.83188510 Density (2154.98092s) started
T02 >> 1463058778.83190107 Pseudo density (1778.48652s) started
T02 >> 1463058778.83387089 Calculate density matrix (1622.46482s) started
T02 << 1463058792.84506989 Calculate density matrix (1636.47602s) stopped
T02 >> 1463058792.84514809 Construct density (153.71281s) started
T02 << 1463058794.18641210 Construct density (155.05407s) stopped
T02 >> 1463058794.20091796 Symmetrize density (0.00991s) started
T02 << 1463058794.20098805 Symmetrize density (0.00998s) stopped
T02 << 1463058794.20284200 Pseudo density (1793.85746s) stopped
T02 >> 1463058794.20290804 Atomic density matrices (330.73411s) started
T02 << 1463058797.12251902 Atomic density matrices (333.65372s) stopped
T02 >> 1463058797.12255812 Multipole moments (1.09289s) started
T02 << 1463058797.13388109 Multipole moments (1.10422s) stopped
T02 >> 1463058797.13390589 Normalize (0.74063s) started
T02 << 1463058797.13963604 Normalize (0.74636s) stopped
T02 >> 1463058797.13971806 Mix (43.91806s) started
T02 << 1463058797.49699497 Mix (44.27533s) stopped
T02 << 1463058797.49706292 Density (2173.64610s) stopped
T02 >> 1463058797.49709392 Hamiltonian (5262.86943s) started
T02 >> 1463058797.49710989 vbar (2.84635s) started
T02 << 1463058797.52375793 vbar (2.87300s) stopped
T02 >> 1463058797.52393103 XC 3D grid (3187.07898s) started
T02 >> 1463058797.97564697 van der Waals (3083.23986s) started
T02 >> 1463058798.08592892 semilocal (621.61506s) started
T02 << 1463058803.55683494 semilocal (627.08596s) stopped
T02 >> 1463058803.62744308 redistribute (312.59383s) started
T02 << 1463058804.52261305 redistribute (313.48900s) stopped
T02 >> 1463058804.52266693 libvdwxc nonlocal (2128.62312s) started
T02 << 1463058823.65439010 libvdwxc nonlocal (2147.75485s) stopped
T02 >> 1463058823.65444398 redistribute (313.48904s) started
T02 << 1463058825.35384989 redistribute (315.18845s) stopped
T02 << 1463058825.35530710 van der Waals (3110.61952s) stopped
T02 << 1463058825.76888704 XC 3D grid (3215.32394s) stopped
T02 >> 1463058825.76893306 Poisson (662.80207s) started
T02 << 1463058830.17096996 Poisson (667.20411s) stopped
T02 >> 1463058830.17106795 Hartree integrate/restrict (42.71708s) started
T02 << 1463058830.21678901 Hartree integrate/restrict (42.76281s) stopped
T02 >> 1463058830.21684790 Hartree integrate/restrict (42.76284s) started
T02 << 1463058830.55508304 Hartree integrate/restrict (43.10108s) stopped
T02 >> 1463058830.55517101 Atomic (797.63360s) started
T02 >> 1463058830.55814195 XC Correction (0.00410s) started
T02 << 1463058830.55816698 XC Correction (0.00412s) stopped
T02 << 1463058840.62609792 Atomic (807.70453s) stopped
T02 >> 1463058840.62621188 Communicate (569.76045s) started
T02 << 1463058846.64490509 Communicate (575.77914s) stopped
T02 << 1463058846.64494705 Hamiltonian (5312.01729s) stopped
T02 >> 1463058846.64497399 LCAO eigensolver (9330.00118s) started
T02 >> 1463058846.64498806 Potential matrix (201.49893s) started
T02 << 1463058848.08407688 Potential matrix (202.93802s) stopped
T02 >> 1463058848.08417892 DistributedAtomicCorrection (104.36359s) started
T02 << 1463058848.87381506 DistributedAtomicCorrection (105.15323s) stopped
T02 >> 1463058848.87386608 Distribute overlap matrix (938.70164s) started
T02 >> 1463058848.87391496 blocked summation (641.55940s) started
T02 << 1463058853.99255109 blocked summation (646.67803s) stopped
T02 >> 1463058854.00215292 Scalapack redistribute (295.77864s) started
T02 << 1463058855.90647292 Scalapack redistribute (297.68296s) stopped
T02 << 1463058855.90659308 Distribute overlap matrix (945.73437s) stopped
T02 >> 1463058855.91055703 Blacs Orbital Layouts (7696.48480s) started
T02 >> 1463058855.91823292 General diagonalize (7654.05932s) started
T02 << 1463058911.52029896 General diagonalize (7709.66139s) stopped
T02 >> 1463058911.52034402 Redistribute coefs (0.59963s) started
T02 << 1463058911.52552509 Redistribute coefs (0.60481s) stopped
T02 >> 1463058911.52556491 Send coefs to domains (40.62558s) started
T02 << 1463058911.93455791 Send coefs to domains (41.03458s) stopped
T02 << 1463058911.93487000 Blacs Orbital Layouts (7752.50911s) stopped
T02 >> 1463058911.93490195 Calculate projections (388.27447s) started
T02 << 1463058914.67242408 Calculate projections (391.01199s) stopped
T02 << 1463058914.67283607 LCAO eigensolver (9398.02905s) stopped
T02 >> 1463058916.10247803 Density (2173.64612s) started
T02 >> 1463058916.10249305 Pseudo density (1793.85751s) started
T02 >> 1463058916.10542011 Calculate density matrix (1636.47607s) started
T02 << 1463058930.07196498 Calculate density matrix (1650.44262s) stopped
T02 >> 1463058930.07204890 Construct density (155.05414s) started
T02 << 1463058931.41294694 Construct density (156.39503s) stopped
T02 >> 1463058931.42947888 Symmetrize density (0.01000s) started
T02 << 1463058931.42953491 Symmetrize density (0.01005s) stopped
T02 << 1463058931.43184400 Pseudo density (1809.18686s) stopped
T02 >> 1463058931.43190002 Atomic density matrices (333.65375s) started
T02 << 1463058934.33070302 Atomic density matrices (336.55255s) stopped
T02 >> 1463058934.33073592 Multipole moments (1.10423s) started
T02 << 1463058934.34129405 Multipole moments (1.11479s) stopped
T02 >> 1463058934.34131789 Normalize (0.74642s) started
T02 << 1463058934.34769607 Normalize (0.75280s) stopped
T02 >> 1463058934.34773588 Mix (44.27540s) started
T02 << 1463058934.74722290 Mix (44.67489s) stopped
T02 << 1463058934.74727798 Density (2192.29092s) stopped
T02 >> 1463058934.74730396 Hamiltonian (5312.01730s) started
T02 >> 1463058934.74731803 vbar (2.87310s) started
T02 << 1463058934.77572799 vbar (2.90151s) stopped
T02 >> 1463058934.77588797 XC 3D grid (3215.32397s) started
T02 >> 1463058935.22806001 van der Waals (3110.61961s) started
T02 >> 1463058935.33598590 semilocal (627.08604s) started
T02 << 1463058940.77775192 semilocal (632.52781s) stopped
T02 >> 1463058940.84737301 redistribute (315.18850s) started
T02 << 1463058941.78440499 redistribute (316.12553s) stopped
T02 >> 1463058941.78444791 libvdwxc nonlocal (2147.75489s) started
T02 << 1463058960.65815210 libvdwxc nonlocal (2166.62859s) stopped
T02 >> 1463058960.65822101 redistribute (316.12556s) started
T02 << 1463058962.66608310 redistribute (318.13343s) stopped
T02 << 1463058962.66745806 van der Waals (3138.05901s) stopped
T02 << 1463058963.07854605 XC 3D grid (3243.62663s) stopped
T02 >> 1463058963.07858610 Poisson (667.20419s) started
T02 << 1463058967.48356199 Poisson (671.60917s) stopped
T02 >> 1463058967.48369408 Hartree integrate/restrict (43.10112s) started
T02 << 1463058967.51881790 Hartree integrate/restrict (43.13624s) stopped
T02 >> 1463058967.51896405 Hartree integrate/restrict (43.13634s) started
T02 << 1463058967.86554909 Hartree integrate/restrict (43.48293s) stopped
T02 >> 1463058967.86564302 Atomic (807.70455s) started
T02 >> 1463058967.86798406 XC Correction (0.00413s) started
T02 << 1463058967.86800098 XC Correction (0.00415s) stopped
T02 << 1463058977.94208288 Atomic (817.78099s) stopped
T02 >> 1463058977.94215894 Communicate (575.77917s) started
T02 << 1463058983.32565904 Communicate (581.16267s) stopped
T02 << 1463058983.32568789 Hamiltonian (5360.59568s) stopped
T02 >> 1463058983.32570910 LCAO eigensolver (9398.02906s) started
T02 >> 1463058983.32572103 Potential matrix (202.93807s) started
T02 << 1463058984.77229595 Potential matrix (204.38465s) stopped
T02 >> 1463058984.77236795 DistributedAtomicCorrection (105.15327s) started
T02 << 1463058985.55006790 DistributedAtomicCorrection (105.93097s) stopped
T02 >> 1463058985.55011511 Distribute overlap matrix (945.73438s) started
T02 >> 1463058985.55015707 blocked summation (646.67807s) started
T02 << 1463058990.66281509 blocked summation (651.79073s) stopped
T02 >> 1463058990.67301512 Scalapack redistribute (297.68302s) started
T02 << 1463058992.56184292 Scalapack redistribute (299.57185s) stopped
T02 << 1463058992.56194401 Distribute overlap matrix (952.74621s) stopped
T02 >> 1463058992.56639099 Blacs Orbital Layouts (7752.50913s) started
T02 >> 1463058992.57435894 General diagonalize (7709.66143s) started
T02 << 1463059045.83056092 General diagonalize (7762.91763s) stopped
T02 >> 1463059045.83061504 Redistribute coefs (0.60484s) started
T02 << 1463059045.83627796 Redistribute coefs (0.61051s) stopped
T02 >> 1463059045.83632588 Send coefs to domains (41.03463s) started
T02 << 1463059045.94057798 Send coefs to domains (41.13889s) stopped
T02 << 1463059045.94085908 Blacs Orbital Layouts (7805.88360s) stopped
T02 >> 1463059045.94089103 Calculate projections (391.01204s) started
T02 << 1463059048.67400789 Calculate projections (393.74516s) stopped
T02 << 1463059048.67443204 LCAO eigensolver (9463.37779s) stopped
T02 >> 1463059050.11090994 Density (2192.29093s) started
T02 >> 1463059050.11092591 Pseudo density (1809.18691s) started
T02 >> 1463059050.11287189 Calculate density matrix (1650.44267s) started
T02 << 1463059064.16918612 Calculate density matrix (1664.49899s) stopped
T02 >> 1463059064.16926098 Construct density (156.39509s) started
T02 << 1463059065.51247191 Construct density (157.73830s) stopped
T02 >> 1463059065.52714705 Symmetrize density (0.01007s) started
T02 << 1463059065.52721500 Symmetrize density (0.01014s) stopped
T02 << 1463059065.52923298 Pseudo density (1824.60522s) stopped
T02 >> 1463059065.52929997 Atomic density matrices (336.55258s) started
T02 << 1463059068.42027402 Atomic density matrices (339.44355s) stopped
T02 >> 1463059068.42031288 Multipole moments (1.11481s) started
T02 << 1463059068.43105292 Multipole moments (1.12555s) stopped
T02 >> 1463059068.43107796 Normalize (0.75283s) started
T02 << 1463059068.43690109 Normalize (0.75865s) stopped
T02 >> 1463059068.43697691 Mix (44.67494s) started
T02 << 1463059068.80997109 Mix (45.04794s) stopped
T02 << 1463059068.81003189 Density (2210.99005s) stopped
T02 >> 1463059068.81006002 Hamiltonian (5360.59570s) started
T02 >> 1463059068.81007504 vbar (2.90160s) started
T02 << 1463059068.84201503 vbar (2.93354s) stopped
T02 >> 1463059068.84213209 XC 3D grid (3243.62666s) started
T02 >> 1463059069.29955602 van der Waals (3138.05905s) started
T02 >> 1463059069.40942192 semilocal (632.52789s) started
T02 << 1463059074.85670209 semilocal (637.97517s) stopped
T02 >> 1463059074.92398190 redistribute (318.13352s) started
T02 << 1463059075.82501411 redistribute (319.03455s) stopped
T02 >> 1463059075.82506704 libvdwxc nonlocal (2166.62864s) started
T02 << 1463059094.69919991 libvdwxc nonlocal (2185.50277s) stopped
T02 >> 1463059094.69927192 redistribute (319.03459s) started
T02 << 1463059096.32272005 redistribute (320.65804s) stopped
T02 << 1463059096.32391191 van der Waals (3165.08341s) stopped
T02 << 1463059096.72803712 XC 3D grid (3271.51257s) stopped
T02 >> 1463059096.72809196 Poisson (671.60927s) started
T02 << 1463059102.53753805 Poisson (677.41872s) stopped
T02 >> 1463059102.53764391 Hartree integrate/restrict (43.48297s) started
T02 << 1463059102.57892203 Hartree integrate/restrict (43.52425s) stopped
T02 >> 1463059102.57899404 Hartree integrate/restrict (43.52430s) started
T02 << 1463059102.90637493 Hartree integrate/restrict (43.85168s) stopped
T02 >> 1463059102.90646195 Atomic (817.78102s) started
T02 >> 1463059102.90907097 XC Correction (0.00416s) started
T02 << 1463059102.90909100 XC Correction (0.00418s) stopped
T02 << 1463059112.66042495 Atomic (827.53498s) stopped
T02 >> 1463059112.66051888 Communicate (581.16269s) started
T02 << 1463059117.48420596 Communicate (585.98638s) stopped
T02 << 1463059117.48424292 Hamiltonian (5409.26988s) stopped
T02 >> 1463059117.48426890 LCAO eigensolver (9463.37781s) started
T02 >> 1463059117.48428106 Potential matrix (204.38469s) started
T02 << 1463059118.92162299 Potential matrix (205.82203s) stopped
T02 >> 1463059118.92171502 DistributedAtomicCorrection (105.93101s) started
T02 << 1463059119.71669507 DistributedAtomicCorrection (106.72599s) stopped
T02 >> 1463059119.71678305 Distribute overlap matrix (952.74622s) started
T02 >> 1463059119.71682596 blocked summation (651.79076s) started
T02 << 1463059124.96898603 blocked summation (657.04292s) stopped
T02 >> 1463059124.97879004 Scalapack redistribute (299.57191s) started
T02 << 1463059126.73127103 Scalapack redistribute (301.32439s) stopped
T02 << 1463059126.73135805 Distribute overlap matrix (959.76080s) stopped
T02 >> 1463059126.73552394 Blacs Orbital Layouts (7805.88362s) started
T02 >> 1463059126.74341893 General diagonalize (7762.91767s) started
T02 << 1463059181.33441710 General diagonalize (7817.50867s) stopped
T02 >> 1463059181.33446908 Redistribute coefs (0.61055s) started
T02 << 1463059181.33977389 Redistribute coefs (0.61585s) stopped
T02 >> 1463059181.33982301 Send coefs to domains (41.13893s) started
T02 << 1463059181.70841694 Send coefs to domains (41.50752s) stopped
T02 << 1463059181.70871902 Blacs Orbital Layouts (7860.85682s) stopped
T02 >> 1463059181.70875692 Calculate projections (393.74522s) started
T02 << 1463059184.44053698 Calculate projections (396.47700s) stopped
T02 << 1463059184.44090700 LCAO eigensolver (9530.33445s) stopped
T02 >> 1463059185.85546207 Density (2210.99006s) started
T02 >> 1463059185.85547900 Pseudo density (1824.60527s) started
T02 >> 1463059185.85749292 Calculate density matrix (1664.49905s) started
T02 << 1463059199.92527795 Calculate density matrix (1678.56683s) stopped
T02 >> 1463059199.92537594 Construct density (157.73837s) started
T02 << 1463059201.25935102 Construct density (159.07234s) stopped
T02 >> 1463059201.27357602 Symmetrize density (0.01016s) started
T02 << 1463059201.27364397 Symmetrize density (0.01023s) stopped
T02 << 1463059201.27562809 Pseudo density (1840.02542s) stopped
T02 >> 1463059201.27570009 Atomic density matrices (339.44358s) started
T02 << 1463059204.18881392 Atomic density matrices (342.35670s) stopped
T02 >> 1463059204.18885207 Multipole moments (1.12557s) started
T02 << 1463059204.19939089 Multipole moments (1.13610s) stopped
T02 >> 1463059204.19941497 Normalize (0.75871s) started
T02 << 1463059204.20549011 Normalize (0.76478s) stopped
T02 >> 1463059204.20561004 Mix (45.04800s) started
T02 << 1463059204.61228395 Mix (45.45467s) stopped
T02 << 1463059204.61234498 Density (2229.74695s) stopped
T02 >> 1463059204.61237311 Hamiltonian (5409.26989s) started
T02 >> 1463059204.61238694 vbar (2.93360s) started
T02 << 1463059204.63774705 vbar (2.95896s) stopped
T02 >> 1463059204.63787794 XC 3D grid (3271.51261s) started
T02 >> 1463059205.11075807 van der Waals (3165.08351s) started
T02 >> 1463059205.22142196 semilocal (637.97526s) started
T02 << 1463059210.66965604 semilocal (643.42349s) stopped
T02 >> 1463059210.74071598 redistribute (320.65811s) started
T02 << 1463059211.64110589 redistribute (321.55850s) stopped
T02 >> 1463059211.64115810 libvdwxc nonlocal (2185.50283s) started
T02 << 1463059230.06725311 libvdwxc nonlocal (2203.92893s) stopped
T02 >> 1463059230.06733108 redistribute (321.55854s) started
T02 << 1463059231.75785303 redistribute (323.24906s) stopped
T02 << 1463059231.75892711 van der Waals (3191.73168s) stopped
T02 << 1463059232.16326594 XC 3D grid (3299.03800s) stopped
T02 >> 1463059232.16331601 Poisson (677.41880s) started
T02 << 1463059236.55418396 Poisson (681.80967s) stopped
T02 >> 1463059236.55427408 Hartree integrate/restrict (43.85172s) started
T02 << 1463059236.60160995 Hartree integrate/restrict (43.89905s) stopped
T02 >> 1463059236.60169697 Hartree integrate/restrict (43.89911s) started
T02 << 1463059236.92648506 Hartree integrate/restrict (44.22390s) stopped
T02 >> 1463059236.92658997 Atomic (827.53501s) started
T02 >> 1463059236.92926192 XC Correction (0.00420s) started
T02 << 1463059236.92928195 XC Correction (0.00422s) stopped
T02 << 1463059246.25335407 Atomic (836.86177s) stopped
T02 >> 1463059246.25347400 Communicate (585.98640s) started
T02 << 1463059251.32372689 Communicate (591.05666s) stopped
T02 << 1463059251.32376099 Hamiltonian (5455.98128s) stopped
T02 >> 1463059251.32378602 LCAO eigensolver (9530.33447s) started
T02 >> 1463059251.32379889 Potential matrix (205.82209s) started
T02 << 1463059252.75739098 Potential matrix (207.25568s) stopped
T02 >> 1463059252.75749207 DistributedAtomicCorrection (106.72607s) started
T02 << 1463059253.55441499 DistributedAtomicCorrection (107.52299s) stopped
T02 >> 1463059253.55446911 Distribute overlap matrix (959.76081s) started
T02 >> 1463059253.55451608 blocked summation (657.04296s) started
T02 << 1463059258.63874197 blocked summation (662.12719s) stopped
T02 >> 1463059258.64818811 Scalapack redistribute (301.32443s) started
T02 << 1463059260.44503903 Scalapack redistribute (303.12129s) stopped
T02 << 1463059260.44515395 Distribute overlap matrix (966.65149s) stopped
T02 >> 1463059260.44938803 Blacs Orbital Layouts (7860.85684s) started
T02 >> 1463059260.45711088 General diagonalize (7817.50871s) started
T02 << 1463059316.04795003 General diagonalize (7873.09955s) stopped
T02 >> 1463059316.04800200 Redistribute coefs (0.61589s) started
T02 << 1463059316.05337000 Redistribute coefs (0.62126s) stopped
T02 >> 1463059316.05341911 Send coefs to domains (41.50761s) started
T02 << 1463059316.18739605 Send coefs to domains (41.64159s) stopped
T02 << 1463059316.18772411 Blacs Orbital Layouts (7916.59518s) stopped
T02 >> 1463059316.18776488 Calculate projections (396.47706s) started
T02 << 1463059318.92360902 Calculate projections (399.21290s) stopped
T02 << 1463059318.92397809 LCAO eigensolver (9597.93466s) stopped
T02 << 1463059320.33249903 SCF-cycle (17488.06130s) stopped
T02 >> 1463059324.71757889 Force calculation (2054.30712s) started
T02 >> 1463059324.71768904 LCAO forces (1656.19154s) started
T02 >> 1463059324.71806312 Initial (0.00056s) started
T02 << 1463059324.71807408 Initial (0.00057s) stopped
T02 >> 1463059324.72463989 Get density matrix (887.18916s) started
T02 << 1463059333.89659500 Get density matrix (896.36112s) stopped
T02 >> 1463059333.89667106 Potential (233.50908s) started
T02 << 1463059343.66429996 Potential (243.27671s) stopped
T02 >> 1463059343.66436410 Get density matrix (896.36118s) started
T02 << 1463059371.56355810 Get density matrix (924.26037s) stopped
T02 >> 1463059371.56365705 Prepare TCI loop (55.75275s) started
T02 >> 1463059371.56432104 Get neighbors (51.43637s) started
T02 << 1463059373.86795902 Get neighbors (53.74000s) stopped
T02 >> 1463059373.86823106 broadcast dH (4.29310s) started
T02 << 1463059373.95323706 broadcast dH (4.37811s) stopped
T02 << 1463059373.95328212 Prepare TCI loop (58.14237s) stopped
T02 >> 1463059373.95330095 Not so complicated loop (153.19632s) started
T02 << 1463059380.58052111 Not so complicated loop (159.82354s) stopped
T02 >> 1463059380.73279190 Complicated loop (322.96724s) started
T02 << 1463059394.52617598 Complicated loop (336.76062s) stopped
T02 >> 1463059394.53881502 Wait for sum (0.00259s) started
T02 << 1463059394.53890610 Wait for sum (0.00268s) stopped
T02 << 1463059394.53891993 LCAO forces (1726.01277s) stopped
T02 << 1463059410.21892309 Force calculation (2139.80847s) stopped
T02 >> 1463059410.23806095 Initialization (3004.65433s) started
T02 << 1463059410.23827696 Initialization (3004.65455s) stopped
T02 >> 1463059410.23859692 Initialization (3004.65457s) started
T02 << 1463059410.23875093 Initialization (3004.65472s) stopped
T02 >> 1463059410.23889589 Initialization (3004.65473s) started
T02 << 1463059410.23903799 Initialization (3004.65488s) stopped
T02 >> 1463059430.61258292 Initialization (3004.65489s) started
T02 >> 1463059430.69517994 Basic WFS set positions (2.54832s) started
T02 >> 1463059430.69520712 Redistribute (0.00986s) started
T02 << 1463059430.69533896 Redistribute (0.01000s) stopped
T02 << 1463059430.82236910 Basic WFS set positions (2.67551s) stopped
T02 >> 1463059430.82240295 Basis functions set positions (50.63143s) started
T02 << 1463059432.98050308 Basis functions set positions (52.78953s) stopped
T02 >> 1463059432.98207808 TCI: Calculate S, T, P (467.85436s) started
T02 << 1463059453.11988401 TCI: Calculate S, T, P (487.99216s) stopped
T02 >> 1463059453.12000394 blocked summation (654.87080s) started
T02 << 1463059486.40179610 blocked summation (688.15259s) stopped
T02 >> 1463059486.41136909 Scalapack redistribute (122.28491s) started
T02 << 1463059492.25309396 Scalapack redistribute (128.12664s) stopped
T02 >> 1463059492.25412989 blocked summation (688.15263s) started
T02 << 1463059493.35006404 blocked summation (689.24856s) stopped
T02 >> 1463059493.35948396 Scalapack redistribute (128.12671s) started
T02 << 1463059493.64012289 Scalapack redistribute (128.40735s) stopped
T02 >> 1463059493.64247704 Redistribute (0.03407s) started
T02 << 1463059493.64325190 Redistribute (0.03485s) stopped
T02 >> 1463059495.46114302 Redistribute (0.03487s) started
T02 << 1463059495.46178889 Redistribute (0.03551s) stopped
T02 >> 1463059495.48170304 LCAO WFS Initialize (1654.74289s) started
T02 >> 1463059495.48179793 Density initialize from wavefunctions (350.46180s) started
T02 >> 1463059495.48567390 Calculate density matrix (242.25779s) started
T02 << 1463059505.40478706 Calculate density matrix (252.17690s) stopped
T02 >> 1463059505.40488195 Construct density (32.05746s) started
T02 << 1463059506.73945594 Construct density (33.39204s) stopped
T02 >> 1463059506.75321198 Symmetrize density (0.00198s) started
T02 << 1463059506.75328112 Symmetrize density (0.00205s) stopped
T02 << 1463059510.05018806 Density initialize from wavefunctions (365.03019s) stopped
T02 >> 1463059510.05052805 Hamiltonian (1303.29732s) started
T02 >> 1463059510.05054688 vbar (0.59091s) started
T02 << 1463059510.07729793 vbar (0.61766s) stopped
T02 >> 1463059510.07745600 XC 3D grid (692.21085s) started
T02 >> 1463059510.53642392 van der Waals (670.07588s) started
T02 >> 1463059510.64030600 semilocal (136.51387s) started
T02 << 1463059516.11224699 semilocal (141.98581s) stopped
T02 >> 1463059516.17999601 redistribute (65.96626s) started
T02 << 1463059517.14614391 redistribute (66.93241s) stopped
T02 >> 1463059517.14624310 libvdwxc nonlocal (463.19082s) started
T02 << 1463059535.58894396 libvdwxc nonlocal (481.63352s) stopped
T02 >> 1463059535.58902192 redistribute (66.93245s) started
T02 << 1463059537.14509201 redistribute (68.48852s) stopped
T02 << 1463059537.14682603 van der Waals (696.68628s) stopped
T02 << 1463059537.55558991 XC 3D grid (719.68899s) stopped
T02 >> 1463059537.55564189 Poisson (278.12118s) started
T02 << 1463059548.35003710 Poisson (288.91558s) stopped
T02 >> 1463059548.35010910 Hartree integrate/restrict (9.56287s) started
T02 << 1463059548.39416790 Hartree integrate/restrict (9.60693s) stopped
T02 >> 1463059548.39421606 Hartree integrate/restrict (9.60696s) started
T02 << 1463059548.73681808 Hartree integrate/restrict (9.94956s) stopped
T02 >> 1463059548.73691010 Atomic (200.37578s) started
T02 >> 1463059548.74079609 XC Correction (0.00096s) started
T02 << 1463059548.74082494 XC Correction (0.00098s) stopped
T02 << 1463059558.89458895 Atomic (210.53346s) stopped
T02 >> 1463059558.89479709 Communicate (122.40508s) started
T02 << 1463059565.16975307 Communicate (128.68004s) stopped
T02 << 1463059565.16977906 Hamiltonian (1358.41657s) stopped
T02 << 1463059565.16979289 LCAO WFS Initialize (1724.43098s) stopped
T02 << 1463059565.18233395 Initialization (3139.22465s) stopped
T02 >> 1463059565.21112895 SCF-cycle (17488.06132s) started
T02 >> 1463059565.21117997 LCAO eigensolver (9597.93468s) started
T02 >> 1463059565.21119308 Potential matrix (207.25574s) started
T02 << 1463059566.65031099 Potential matrix (208.69485s) stopped
T02 >> 1463059566.65041304 DistributedAtomicCorrection (107.52303s) started
T02 << 1463059567.41140294 DistributedAtomicCorrection (108.28402s) stopped
T02 >> 1463059567.41145706 Distribute overlap matrix (966.65151s) started
T02 >> 1463059567.41150403 blocked summation (662.12722s) started
T02 << 1463059572.60582709 blocked summation (667.32155s) stopped
T02 >> 1463059572.61498189 Scalapack redistribute (303.12136s) started
T02 << 1463059574.36947107 Scalapack redistribute (304.87585s) stopped
T02 << 1463059574.36960101 Distribute overlap matrix (973.60965s) stopped
T02 >> 1463059574.37355399 Blacs Orbital Layouts (7916.59520s) started
T02 >> 1463059574.38192606 General diagonalize (7873.09959s) started
T02 << 1463059630.32847595 General diagonalize (7929.04614s) stopped
T02 >> 1463059630.32852697 Redistribute coefs (0.62129s) started
T02 << 1463059630.33284402 Redistribute coefs (0.62561s) stopped
T02 >> 1463059630.33292198 Send coefs to domains (41.64166s) started
T02 << 1463059630.44316101 Send coefs to domains (41.75190s) stopped
T02 << 1463059630.44364500 Blacs Orbital Layouts (7972.66529s) stopped
T02 >> 1463059630.44368505 Calculate projections (399.21297s) started
T02 << 1463059633.17601204 Calculate projections (401.94530s) stopped
T02 << 1463059633.17621112 LCAO eigensolver (9665.89971s) stopped
T02 >> 1463059634.58344698 Density (2229.74696s) started
T02 >> 1463059634.58346295 Pseudo density (1840.02548s) started
T02 >> 1463059634.58572412 Calculate density matrix (1678.56690s) started
T02 << 1463059648.68878889 Calculate density matrix (1692.66997s) stopped
T02 >> 1463059648.68889499 Construct density (159.07240s) started
T02 << 1463059650.01758003 Construct density (160.40109s) stopped
T02 >> 1463059650.03124690 Symmetrize density (0.01025s) started
T02 << 1463059650.03131795 Symmetrize density (0.01032s) stopped
T02 << 1463059650.03320003 Pseudo density (1855.47522s) stopped
T02 >> 1463059650.03326893 Atomic density matrices (342.35673s) started
T02 << 1463059652.86011100 Atomic density matrices (345.18357s) stopped
T02 >> 1463059652.86014891 Multipole moments (1.13612s) started
T02 << 1463059652.87079000 Multipole moments (1.14676s) stopped
T02 >> 1463059652.87081289 Normalize (0.76488s) started
T02 << 1463059652.87713504 Normalize (0.77120s) stopped
T02 >> 1463059652.87718511 Mix (45.45473s) started
T02 << 1463059653.22592306 Mix (45.80347s) stopped
T02 << 1463059653.22599292 Density (2248.38951s) stopped
T02 >> 1463059653.22602606 Hamiltonian (5455.98129s) started
T02 >> 1463059653.22604203 vbar (2.95904s) started
T02 << 1463059653.25891900 vbar (2.99192s) stopped
T02 >> 1463059653.25905800 XC 3D grid (3299.03804s) started
T02 >> 1463059653.69931889 van der Waals (3191.73173s) started
T02 >> 1463059653.80286407 semilocal (643.42359s) started
T02 << 1463059659.26556611 semilocal (648.88629s) stopped
T02 >> 1463059659.33504701 redistribute (323.24911s) started
T02 << 1463059660.23679304 redistribute (324.15085s) stopped
T02 >> 1463059660.23684406 libvdwxc nonlocal (2203.92898s) started
T02 << 1463059679.14520001 libvdwxc nonlocal (2222.83734s) stopped
T02 >> 1463059679.14527202 redistribute (324.15089s) started
T02 << 1463059680.75180888 redistribute (325.75743s) stopped
T02 << 1463059680.75360203 van der Waals (3218.78601s) stopped
T02 << 1463059681.16468906 XC 3D grid (3326.94367s) stopped
T02 >> 1463059681.16474509 Poisson (681.80974s) started
T02 << 1463059687.01250005 Poisson (687.65750s) stopped
T02 >> 1463059687.01260090 Hartree integrate/restrict (44.22395s) started
T02 << 1463059687.05621600 Hartree integrate/restrict (44.26757s) stopped
T02 >> 1463059687.05633712 Hartree integrate/restrict (44.26765s) started
T02 << 1463059687.39674497 Hartree integrate/restrict (44.60806s) stopped
T02 >> 1463059687.39684391 Atomic (836.86180s) started
T02 >> 1463059687.40036988 XC Correction (0.00423s) started
T02 << 1463059687.40039206 XC Correction (0.00425s) stopped
T02 << 1463059697.54387212 Atomic (847.00882s) stopped
T02 >> 1463059697.54398990 Communicate (591.05668s) started
T02 << 1463059703.83842707 Communicate (597.35112s) stopped
T02 << 1463059703.83846688 Hamiltonian (5506.59373s) stopped
T02 >> 1463059703.83849192 LCAO eigensolver (9665.89973s) started
T02 >> 1463059703.83850598 Potential matrix (208.69491s) started
T02 << 1463059705.28705907 Potential matrix (210.14347s) stopped
T02 >> 1463059705.28714490 DistributedAtomicCorrection (108.28407s) started
T02 << 1463059706.07969308 DistributedAtomicCorrection (109.07662s) stopped
T02 >> 1463059706.07974696 Distribute overlap matrix (973.60966s) started
T02 >> 1463059706.07979488 blocked summation (667.32158s) started
T02 << 1463059711.27406096 blocked summation (672.51585s) stopped
T02 >> 1463059711.28456211 Scalapack redistribute (304.87592s) started
T02 << 1463059713.17564201 Scalapack redistribute (306.76700s) stopped
T02 << 1463059713.17573690 Distribute overlap matrix (980.70565s) stopped
T02 >> 1463059713.17953491 Blacs Orbital Layouts (7972.66531s) started
T02 >> 1463059713.18785691 General diagonalize (7929.04618s) started
T02 << 1463059765.68480992 General diagonalize (7981.54314s) stopped
T02 >> 1463059765.68485594 Redistribute coefs (0.62567s) started
T02 << 1463059765.68938804 Redistribute coefs (0.63020s) stopped
T02 >> 1463059765.68942690 Send coefs to domains (41.75200s) started
T02 << 1463059765.82450891 Send coefs to domains (41.88708s) stopped
T02 << 1463059765.82502294 Blacs Orbital Layouts (8025.31080s) stopped
T02 >> 1463059765.82505608 Calculate projections (401.94536s) started
T02 << 1463059768.56875491 Calculate projections (404.68905s) stopped
T02 << 1463059768.56916189 LCAO eigensolver (9730.63040s) stopped
T02 >> 1463059769.96382999 Density (2248.38952s) started
T02 >> 1463059769.96384501 Pseudo density (1855.47527s) started
T02 >> 1463059769.96664596 Calculate density matrix (1692.67004s) started
T02 << 1463059784.28724599 Calculate density matrix (1706.99064s) stopped
T02 >> 1463059784.28730893 Construct density (160.40116s) started
T02 << 1463059785.62819409 Construct density (161.74204s) stopped
T02 >> 1463059785.64460707 Symmetrize density (0.01034s) started
T02 << 1463059785.64466405 Symmetrize density (0.01040s) stopped
T02 << 1463059785.64695692 Pseudo density (1871.15838s) stopped
T02 >> 1463059785.64701009 Atomic density matrices (345.18360s) started
T02 << 1463059788.55638599 Atomic density matrices (348.09298s) stopped
T02 >> 1463059788.55641794 Multipole moments (1.14678s) started
T02 << 1463059788.56944394 Multipole moments (1.15980s) stopped
T02 >> 1463059788.56946802 Normalize (0.77124s) started
T02 << 1463059788.57674503 Normalize (0.77851s) stopped
T02 >> 1463059788.57678604 Mix (45.80354s) started
T02 << 1463059788.91832805 Mix (46.14508s) stopped
T02 << 1463059788.91836905 Density (2267.34406s) stopped
T02 >> 1463059788.91839290 Hamiltonian (5506.59375s) started
T02 >> 1463059788.91840792 vbar (2.99200s) started
T02 << 1463059788.93757892 vbar (3.01117s) stopped
T02 >> 1463059788.93764496 XC 3D grid (3326.94371s) started
T02 >> 1463059789.48669100 van der Waals (3218.78607s) started
T02 >> 1463059789.59275389 semilocal (648.88637s) started
T02 << 1463059794.98121500 semilocal (654.27483s) stopped
T02 >> 1463059795.04844809 redistribute (325.75753s) started
T02 << 1463059796.04195595 redistribute (326.75104s) stopped
T02 >> 1463059796.04199791 libvdwxc nonlocal (2222.83739s) started
T02 << 1463059814.48845506 libvdwxc nonlocal (2241.28385s) stopped
T02 >> 1463059814.48850489 redistribute (326.75107s) started
T02 << 1463059816.28046298 redistribute (328.54302s) stopped
T02 << 1463059816.28185511 van der Waals (3245.58123s) stopped
T02 << 1463059816.69008994 XC 3D grid (3354.69616s) stopped
T02 >> 1463059816.69013500 Poisson (687.65758s) started
T02 << 1463059822.44544101 Poisson (693.41288s) stopped
T02 >> 1463059822.44549394 Hartree integrate/restrict (44.60810s) started
T02 << 1463059822.48096108 Hartree integrate/restrict (44.64357s) stopped
T02 >> 1463059822.48101306 Hartree integrate/restrict (44.64360s) started
T02 << 1463059822.81378508 Hartree integrate/restrict (44.97637s) stopped
T02 >> 1463059822.81385708 Atomic (847.00885s) started
T02 >> 1463059822.81625104 XC Correction (0.00427s) started
T02 << 1463059822.81627297 XC Correction (0.00429s) stopped
T02 << 1463059832.98391199 Atomic (857.17891s) stopped
T02 >> 1463059832.98398995 Communicate (597.35114s) started
T02 << 1463059838.91703892 Communicate (603.28419s) stopped
T02 << 1463059838.91706705 Hamiltonian (5556.59242s) stopped
T02 >> 1463059838.91708899 LCAO eigensolver (9730.63042s) started
T02 >> 1463059838.91710091 Potential matrix (210.14352s) started
T02 << 1463059840.35217810 Potential matrix (211.57859s) stopped
T02 >> 1463059840.35226297 DistributedAtomicCorrection (109.07666s) started
T02 << 1463059841.13054705 DistributedAtomicCorrection (109.85495s) stopped
T02 >> 1463059841.13059092 Distribute overlap matrix (980.70567s) started
T02 >> 1463059841.13063788 blocked summation (672.51590s) started
T02 << 1463059846.36409092 blocked summation (677.74935s) stopped
T02 >> 1463059846.37358594 Scalapack redistribute (306.76707s) started
T02 << 1463059848.18768191 Scalapack redistribute (308.58117s) stopped
T02 << 1463059848.18776894 Distribute overlap matrix (987.76285s) stopped
T02 >> 1463059848.19224095 Blacs Orbital Layouts (8025.31082s) started
T02 >> 1463059848.20092106 General diagonalize (7981.54318s) started
T02 << 1463059900.16956711 General diagonalize (8033.51182s) stopped
T02 >> 1463059900.16961408 Redistribute coefs (0.63023s) started
T02 << 1463059900.17363310 Redistribute coefs (0.63425s) stopped
T02 >> 1463059900.17367411 Send coefs to domains (41.88712s) started
T02 << 1463059900.27411389 Send coefs to domains (41.98756s) stopped
T02 << 1463059900.27446890 Blacs Orbital Layouts (8077.39305s) stopped
T02 >> 1463059900.27449608 Calculate projections (404.68911s) started
T02 << 1463059903.01291895 Calculate projections (407.42753s) stopped
T02 << 1463059903.01326704 LCAO eigensolver (9794.72659s) stopped
T02 >> 1463059904.41069794 Density (2267.34407s) started
T02 >> 1463059904.41071296 Pseudo density (1871.15842s) started
T02 >> 1463059904.41341090 Calculate density matrix (1706.99068s) started
T02 << 1463059918.47720599 Calculate density matrix (1721.05448s) stopped
T02 >> 1463059918.47726011 Construct density (161.74209s) started
T02 << 1463059919.81605196 Construct density (163.08089s) stopped
T02 >> 1463059919.83269191 Symmetrize density (0.01042s) started
T02 << 1463059919.83274698 Symmetrize density (0.01047s) stopped
T02 << 1463059919.83501101 Pseudo density (1886.58272s) stopped
T02 >> 1463059919.83506489 Atomic density matrices (348.09300s) started
T02 << 1463059922.67858505 Atomic density matrices (350.93652s) stopped
T02 >> 1463059922.67862105 Multipole moments (1.15982s) started
T02 << 1463059922.68979597 Multipole moments (1.17100s) stopped
T02 >> 1463059922.68981910 Normalize (0.77854s) started
T02 << 1463059922.69707108 Normalize (0.78579s) stopped
T02 >> 1463059922.69711208 Mix (46.14512s) started
T02 << 1463059923.06182289 Mix (46.50983s) stopped
T02 << 1463059923.06185794 Density (2285.99523s) stopped
T02 >> 1463059923.06188107 Hamiltonian (5556.59243s) started
T02 >> 1463059923.06189489 vbar (3.01121s) started
T02 << 1463059923.08723807 vbar (3.03655s) stopped
T02 >> 1463059923.08733511 XC 3D grid (3354.69619s) started
T02 >> 1463059923.54328895 van der Waals (3245.58127s) started
T02 >> 1463059923.65127707 semilocal (654.27491s) started
T02 << 1463059929.02958107 semilocal (659.65321s) stopped
T02 >> 1463059929.09954000 redistribute (328.54307s) started
T02 << 1463059930.08484507 redistribute (329.52837s) stopped
T02 >> 1463059930.08488798 libvdwxc nonlocal (2241.28389s) started
T02 << 1463059948.39988899 libvdwxc nonlocal (2259.59889s) stopped
T02 >> 1463059948.39995289 redistribute (329.52841s) started
T02 << 1463059950.19771194 redistribute (331.32616s) stopped
T02 << 1463059950.19915009 van der Waals (3272.23713s) stopped
T02 << 1463059950.60529399 XC 3D grid (3382.21415s) stopped
T02 >> 1463059950.60535598 Poisson (693.41292s) started
T02 << 1463059956.36299205 Poisson (699.17056s) stopped
T02 >> 1463059956.36308908 Hartree integrate/restrict (44.97640s) started
T02 << 1463059956.39861894 Hartree integrate/restrict (45.01193s) stopped
T02 >> 1463059956.39867091 Hartree integrate/restrict (45.01197s) started
T02 << 1463059956.72738194 Hartree integrate/restrict (45.34068s) stopped
T02 >> 1463059956.72746110 Atomic (857.17893s) started
T02 >> 1463059956.72977304 XC Correction (0.00431s) started
T02 << 1463059956.72979593 XC Correction (0.00433s) stopped
T02 << 1463059966.51198912 Atomic (866.96346s) stopped
T02 >> 1463059966.51206589 Communicate (603.28421s) started
T02 << 1463059972.02128911 Communicate (608.79343s) stopped
T02 << 1463059972.02133298 Hamiltonian (5605.55188s) stopped
T02 >> 1463059972.02138400 LCAO eigensolver (9794.72661s) started
T02 >> 1463059972.02139807 Potential matrix (211.57864s) started
T02 << 1463059973.46296692 Potential matrix (213.02021s) stopped
T02 >> 1463059973.46303511 DistributedAtomicCorrection (109.85498s) started
T02 << 1463059974.24570298 DistributedAtomicCorrection (110.63765s) stopped
T02 >> 1463059974.24574804 Distribute overlap matrix (987.76286s) started
T02 >> 1463059974.24578905 blocked summation (677.74938s) started
T02 << 1463059979.50380707 blocked summation (683.00740s) stopped
T02 >> 1463059979.51357102 Scalapack redistribute (308.58123s) started
T02 << 1463059981.15105200 Scalapack redistribute (310.21871s) stopped
T02 << 1463059981.15114403 Distribute overlap matrix (994.66825s) stopped
T02 >> 1463059981.15542889 Blacs Orbital Layouts (8077.39307s) started
T02 >> 1463059981.16394997 General diagonalize (8033.51186s) started
T02 << 1463060035.64935589 General diagonalize (8087.99727s) stopped
T02 >> 1463060035.64940095 Redistribute coefs (0.63428s) started
T02 << 1463060035.65339494 Redistribute coefs (0.63828s) stopped
T02 >> 1463060035.65343404 Send coefs to domains (41.98760s) started
T02 << 1463060036.05850601 Send coefs to domains (42.39267s) stopped
T02 << 1463060036.05892897 Blacs Orbital Layouts (8132.29657s) stopped
T02 >> 1463060036.05895996 Calculate projections (407.42758s) started
T02 << 1463060038.79690504 Calculate projections (410.16553s) stopped
T02 << 1463060038.79709291 LCAO eigensolver (9861.50232s) stopped
T02 >> 1463060040.20453000 Density (2285.99524s) started
T02 >> 1463060040.20454407 Pseudo density (1886.58276s) started
T02 >> 1463060040.20700502 Calculate density matrix (1721.05451s) started
T02 << 1463060054.21870494 Calculate density matrix (1735.06621s) stopped
T02 >> 1463060054.21876502 Construct density (163.08093s) started
T02 << 1463060055.55956602 Construct density (164.42173s) stopped
T02 >> 1463060055.57580495 Symmetrize density (0.01049s) started
T02 << 1463060055.57585907 Symmetrize density (0.01054s) stopped
T02 << 1463060055.57814002 Pseudo density (1901.95636s) stopped
T02 >> 1463060055.57819390 Atomic density matrices (350.93655s) started
T02 << 1463060058.41329002 Atomic density matrices (353.77164s) stopped
T02 >> 1463060058.41332293 Multipole moments (1.17101s) started
T02 << 1463060058.42455196 Multipole moments (1.18224s) stopped
T02 >> 1463060058.42457509 Normalize (0.78582s) started
T02 << 1463060058.43119407 Normalize (0.79244s) stopped
T02 >> 1463060058.43123388 Mix (46.50986s) started
T02 << 1463060058.85283303 Mix (46.93146s) stopped
T02 << 1463060058.85287690 Density (2304.64359s) stopped
T02 >> 1463060058.85290003 Hamiltonian (5605.55189s) started
T02 >> 1463060058.85291409 vbar (3.03660s) started
T02 << 1463060058.87644291 vbar (3.06013s) stopped
T02 >> 1463060058.87661099 XC 3D grid (3382.21421s) started
T02 >> 1463060059.32890892 van der Waals (3272.23719s) started
T02 >> 1463060059.43516898 semilocal (659.65328s) started
T02 << 1463060064.82178712 semilocal (665.03990s) stopped
T02 >> 1463060064.89227295 redistribute (331.32626s) started
T02 << 1463060065.87241912 redistribute (332.30640s) stopped
T02 >> 1463060065.87246108 libvdwxc nonlocal (2259.59894s) started
T02 << 1463060084.32211590 libvdwxc nonlocal (2278.04859s) stopped
T02 >> 1463060084.32218289 redistribute (332.30643s) started
T02 << 1463060086.24072504 redistribute (334.22498s) stopped
T02 << 1463060086.24195504 van der Waals (3299.15024s) stopped
T02 << 1463060086.65998912 XC 3D grid (3409.99758s) stopped
T02 >> 1463060086.66002989 Poisson (699.17064s) started
T02 << 1463060091.05795193 Poisson (703.56856s) stopped
T02 >> 1463060091.05800295 Hartree integrate/restrict (45.34071s) started
T02 << 1463060091.09441090 Hartree integrate/restrict (45.37712s) stopped
T02 >> 1463060091.09453106 Hartree integrate/restrict (45.37720s) started
T02 << 1463060091.42629790 Hartree integrate/restrict (45.70897s) stopped
T02 >> 1463060091.42638803 Atomic (866.96348s) started
T02 >> 1463060091.42877603 XC Correction (0.00434s) started
T02 << 1463060091.42880106 XC Correction (0.00437s) stopped
T02 << 1463060100.73173404 Atomic (876.26883s) stopped
T02 >> 1463060100.73184395 Communicate (608.79347s) started
T02 << 1463060106.05165911 Communicate (614.11328s) stopped
T02 << 1463060106.05169702 Hamiltonian (5652.75069s) stopped
T02 >> 1463060106.05172110 LCAO eigensolver (9861.50234s) started
T02 >> 1463060106.05173302 Potential matrix (213.02025s) started
T02 << 1463060107.49646497 Potential matrix (214.46498s) stopped
T02 >> 1463060107.49653411 DistributedAtomicCorrection (110.63769s) started
T02 << 1463060108.30499411 DistributedAtomicCorrection (111.44615s) stopped
T02 >> 1463060108.30503702 Distribute overlap matrix (994.66827s) started
T02 >> 1463060108.30507898 blocked summation (683.00743s) started
T02 << 1463060113.35576701 blocked summation (688.05812s) stopped
T02 >> 1463060113.36521196 Scalapack redistribute (310.21877s) started
T02 << 1463060115.00392389 Scalapack redistribute (311.85748s) stopped
T02 << 1463060115.00398588 Distribute overlap matrix (1001.36721s) stopped
T02 >> 1463060115.00856996 Blacs Orbital Layouts (8132.29659s) started
T02 >> 1463060115.01715207 General diagonalize (8087.99730s) started
T02 << 1463060169.22910905 General diagonalize (8142.20926s) stopped
T02 >> 1463060169.22916102 Redistribute coefs (0.63831s) started
T02 << 1463060169.23370004 Redistribute coefs (0.64285s) stopped
T02 >> 1463060169.23375010 Send coefs to domains (42.39271s) started
T02 << 1463060169.60641098 Send coefs to domains (42.76537s) stopped
T02 << 1463060169.60695100 Blacs Orbital Layouts (8186.89497s) stopped
T02 >> 1463060169.60698390 Calculate projections (410.16558s) started
T02 << 1463060172.33899498 Calculate projections (412.89759s) stopped
T02 << 1463060172.33941007 LCAO eigensolver (9927.79003s) stopped
T02 >> 1463060173.75259709 Density (2304.64360s) started
T02 >> 1463060173.75261307 Pseudo density (1901.95640s) started
T02 >> 1463060173.75521398 Calculate density matrix (1735.06625s) started
T02 << 1463060187.82664895 Calculate density matrix (1749.13769s) stopped
T02 >> 1463060187.82672191 Construct density (164.42178s) started
T02 << 1463060189.15184307 Construct density (165.74690s) stopped
T02 >> 1463060189.16552091 Symmetrize density (0.01056s) started
T02 << 1463060189.16558909 Symmetrize density (0.01063s) stopped
T02 << 1463060189.16755104 Pseudo density (1917.37134s) stopped
T02 >> 1463060189.16761994 Atomic density matrices (353.77167s) started
T02 << 1463060192.03194404 Atomic density matrices (356.63599s) stopped
T02 >> 1463060192.03198791 Multipole moments (1.18226s) started
T02 << 1463060192.04395604 Multipole moments (1.19423s) stopped
T02 >> 1463060192.04398108 Normalize (0.79247s) started
T02 << 1463060192.05025792 Normalize (0.79875s) stopped
T02 >> 1463060192.05030990 Mix (46.93150s) started
T02 << 1463060192.43343711 Mix (47.31463s) stopped
T02 << 1463060192.43349504 Density (2323.32450s) stopped
T02 >> 1463060192.43352389 Hamiltonian (5652.75070s) started
T02 >> 1463060192.43353891 vbar (3.06023s) started
T02 << 1463060192.45728207 vbar (3.08397s) stopped
T02 >> 1463060192.45738506 XC 3D grid (3409.99761s) started
T02 >> 1463060192.92145109 van der Waals (3299.15029s) started
T02 >> 1463060193.02524805 semilocal (665.03996s) started
T02 << 1463060198.48786092 semilocal (670.50257s) stopped
T02 >> 1463060198.55514312 redistribute (334.22503s) started
T02 << 1463060199.50259399 redistribute (335.17248s) stopped
T02 >> 1463060199.50269604 libvdwxc nonlocal (2278.04865s) started
T02 << 1463060217.88953590 libvdwxc nonlocal (2296.43549s) stopped
T02 >> 1463060217.88961411 redistribute (335.17252s) started
T02 << 1463060219.53987789 redistribute (336.82279s) stopped
T02 << 1463060219.54122901 van der Waals (3325.77006s) stopped
T02 << 1463060219.96118212 XC 3D grid (3437.50141s) stopped
T02 >> 1463060219.96124411 Poisson (703.56860s) started
T02 << 1463060224.37483001 Poisson (707.98218s) stopped
T02 >> 1463060224.37496209 Hartree integrate/restrict (45.70901s) started
T02 << 1463060224.41590595 Hartree integrate/restrict (45.74996s) stopped
T02 >> 1463060224.41597009 Hartree integrate/restrict (45.75000s) started
T02 << 1463060224.73789310 Hartree integrate/restrict (46.07192s) stopped
T02 >> 1463060224.73799706 Atomic (876.26886s) started
T02 >> 1463060224.74087095 XC Correction (0.00438s) started
T02 << 1463060224.74089289 XC Correction (0.00440s) stopped
T02 << 1463060233.78569388 Atomic (885.31655s) stopped
T02 >> 1463060233.78581905 Communicate (614.11331s) started
T02 << 1463060239.26834989 Communicate (619.59584s) stopped
T02 << 1463060239.26837897 Hamiltonian (5699.58556s) stopped
T02 >> 1463060239.26840210 LCAO eigensolver (9927.79005s) started
T02 >> 1463060239.26841497 Potential matrix (214.46502s) started
T02 << 1463060240.70940304 Potential matrix (215.90601s) stopped
T02 >> 1463060240.70948911 DistributedAtomicCorrection (111.44618s) started
T02 << 1463060241.51841593 DistributedAtomicCorrection (112.25511s) stopped
T02 >> 1463060241.51852298 Distribute overlap matrix (1001.36723s) started
T02 >> 1463060241.51854801 blocked summation (688.05815s) started
T02 << 1463060246.45560002 blocked summation (692.99521s) stopped
T02 >> 1463060246.46485591 Scalapack redistribute (311.85752s) started
T02 << 1463060248.20687294 Scalapack redistribute (313.59954s) stopped
T02 << 1463060248.20696497 Distribute overlap matrix (1008.05567s) stopped
T02 >> 1463060248.21125007 Blacs Orbital Layouts (8186.89499s) started
T02 >> 1463060248.21968794 General diagonalize (8142.20930s) started
T02 << 1463060300.52965808 General diagonalize (8194.51927s) stopped
T02 >> 1463060300.52971101 Redistribute coefs (0.64289s) started
T02 << 1463060300.53394389 Redistribute coefs (0.64712s) stopped
T02 >> 1463060300.53399301 Send coefs to domains (42.76543s) started
T02 << 1463060301.04629397 Send coefs to domains (43.27773s) stopped
T02 << 1463060301.04670000 Blacs Orbital Layouts (8239.73044s) stopped
T02 >> 1463060301.04673791 Calculate projections (412.89765s) started
T02 << 1463060303.78307891 Calculate projections (415.63399s) stopped
T02 << 1463060303.78342700 LCAO eigensolver (9992.30507s) stopped
T02 << 1463060305.18936396 SCF-cycle (18228.03956s) stopped
T02 >> 1463060309.39125991 Force calculation (2139.80850s) started
T02 >> 1463060309.39137602 LCAO forces (1726.01278s) started
T02 >> 1463060309.39176702 Initial (0.00058s) started
T02 << 1463060309.39177799 Initial (0.00059s) stopped
T02 >> 1463060309.39849401 Get density matrix (924.26043s) started
T02 << 1463060318.55636907 Get density matrix (933.41831s) stopped
T02 >> 1463060318.55644608 Potential (243.27676s) started
T02 << 1463060328.26050806 Potential (252.98082s) stopped
T02 >> 1463060328.26057196 Get density matrix (933.41837s) started
T02 << 1463060356.34859300 Get density matrix (961.50639s) stopped
T02 >> 1463060356.34867501 Prepare TCI loop (58.14238s) started
T02 >> 1463060356.34933090 Get neighbors (53.74005s) started
T02 << 1463060358.66070390 Get neighbors (56.05143s) stopped
T02 >> 1463060358.66097903 broadcast dH (4.37813s) started
T02 << 1463060358.94588304 broadcast dH (4.66303s) stopped
T02 << 1463060358.94593310 Prepare TCI loop (60.73964s) stopped
T02 >> 1463060358.95069695 Not so complicated loop (159.82358s) started
T02 << 1463060365.56352711 Not so complicated loop (166.43641s) stopped
T02 >> 1463060365.71262097 Complicated loop (336.76066s) started
T02 << 1463060379.56018996 Complicated loop (350.60823s) stopped
T02 >> 1463060379.57704401 Wait for sum (0.00269s) started
T02 << 1463060379.57714105 Wait for sum (0.00279s) stopped
T02 << 1463060379.57715702 LCAO forces (1796.19857s) stopped
T02 << 1463060395.18871593 Force calculation (2225.60595s) stopped
T02 >> 1463060395.20743895 Initialization (3139.22466s) started
T02 << 1463060395.20766711 Initialization (3139.22489s) stopped
T02 >> 1463060395.20796108 Initialization (3139.22491s) started
T02 << 1463060395.20810604 Initialization (3139.22506s) stopped
T02 >> 1463060395.20825100 Initialization (3139.22507s) started
T02 << 1463060395.20839310 Initialization (3139.22521s) stopped
T02 >> 1463060415.57504010 Initialization (3139.22523s) started
T02 >> 1463060415.70039606 Basic WFS set positions (2.67554s) started
T02 >> 1463060415.70041895 Redistribute (0.01001s) started
T02 << 1463060415.70055103 Redistribute (0.01014s) stopped
T02 << 1463060415.83002710 Basic WFS set positions (2.80517s) stopped
T02 >> 1463060415.83005810 Basis functions set positions (52.78956s) started
T02 << 1463060418.05190301 Basis functions set positions (55.01141s) stopped
T02 >> 1463060418.05344009 TCI: Calculate S, T, P (487.99220s) started
T02 << 1463060438.48218393 TCI: Calculate S, T, P (508.42094s) stopped
T02 >> 1463060438.48230100 blocked summation (689.24860s) started
T02 << 1463060473.16592002 blocked summation (723.93222s) stopped
T02 >> 1463060473.17516708 Scalapack redistribute (128.40740s) started
T02 << 1463060477.75780892 Scalapack redistribute (132.99005s) stopped
T02 >> 1463060477.75891399 blocked summation (723.93226s) started
T02 << 1463060478.77369308 blocked summation (724.94704s) stopped
T02 >> 1463060478.78393412 Scalapack redistribute (132.99012s) started
T02 << 1463060479.06948304 Scalapack redistribute (133.27567s) stopped
T02 >> 1463060479.07159209 Redistribute (0.03553s) started
T02 << 1463060479.07235909 Redistribute (0.03630s) stopped
T02 >> 1463060480.87782502 Redistribute (0.03631s) started
T02 << 1463060480.87848902 Redistribute (0.03698s) stopped
T02 >> 1463060480.89826393 LCAO WFS Initialize (1724.43100s) started
T02 >> 1463060480.89836192 Density initialize from wavefunctions (365.03026s) started
T02 >> 1463060480.90300488 Calculate density matrix (252.17697s) started
T02 << 1463060490.81621790 Calculate density matrix (262.09018s) stopped
T02 >> 1463060490.81628609 Construct density (33.39210s) started
T02 << 1463060492.15215802 Construct density (34.72797s) stopped
T02 >> 1463060492.16663003 Symmetrize density (0.00207s) started
T02 << 1463060492.16670299 Symmetrize density (0.00214s) stopped
T02 << 1463060495.33390498 Density initialize from wavefunctions (379.46580s) stopped
T02 >> 1463060495.33428693 Hamiltonian (1358.41658s) started
T02 >> 1463060495.33430791 vbar (0.61774s) started
T02 << 1463060495.36253500 vbar (0.64597s) stopped
T02 >> 1463060495.36268806 XC 3D grid (719.68903s) started
T02 >> 1463060495.80523801 van der Waals (696.68638s) started
T02 >> 1463060495.91329002 semilocal (141.98587s) started
T02 << 1463060501.40108895 semilocal (147.47367s) stopped
T02 >> 1463060501.47017908 redistribute (68.48862s) started
T02 << 1463060502.37259507 redistribute (69.39103s) stopped
T02 >> 1463060502.37264895 libvdwxc nonlocal (481.63357s) started
T02 << 1463060520.82361889 libvdwxc nonlocal (500.08454s) stopped
T02 >> 1463060520.82368803 redistribute (69.39107s) started
T02 << 1463060522.46066093 redistribute (71.02805s) stopped
T02 << 1463060522.46192098 van der Waals (723.34307s) stopped
T02 << 1463060522.88402390 XC 3D grid (747.21036s) stopped
T02 >> 1463060522.88406992 Poisson (288.91563s) started
T02 << 1463060533.64714909 Poisson (299.67871s) stopped
T02 >> 1463060533.64723802 Hartree integrate/restrict (9.94960s) started
T02 << 1463060533.69100595 Hartree integrate/restrict (9.99337s) stopped
T02 >> 1463060533.69108391 Hartree integrate/restrict (9.99341s) started
T02 << 1463060534.04237890 Hartree integrate/restrict (10.34471s) stopped
T02 >> 1463060534.04246402 Atomic (210.53349s) started
T02 >> 1463060534.04619193 XC Correction (0.00100s) started
T02 << 1463060534.04621506 XC Correction (0.00102s) stopped
T02 << 1463060544.18636298 Atomic (220.67739s) stopped
T02 >> 1463060544.18657088 Communicate (128.68005s) started
T02 << 1463060550.19026709 Communicate (134.68375s) stopped
T02 << 1463060550.19029903 Hamiltonian (1413.27259s) stopped
T02 << 1463060550.19031191 LCAO WFS Initialize (1793.72305s) stopped
T02 << 1463060550.20292497 Initialization (3273.85312s) stopped
T02 >> 1463060550.23183298 SCF-cycle (18228.03958s) started
T02 >> 1463060550.23187995 LCAO eigensolver (9992.30509s) started
T02 >> 1463060550.23189402 Potential matrix (215.90606s) started
T02 << 1463060551.66485810 Potential matrix (217.33902s) stopped
T02 >> 1463060551.66496301 DistributedAtomicCorrection (112.25515s) started
T02 << 1463060552.44702911 DistributedAtomicCorrection (113.03722s) stopped
T02 >> 1463060552.44708300 Distribute overlap matrix (1008.05568s) started
T02 >> 1463060552.44713306 blocked summation (692.99525s) started
T02 << 1463060557.73467112 blocked summation (698.28279s) stopped
T02 >> 1463060557.74432993 Scalapack redistribute (313.59959s) started
T02 << 1463060559.53273010 Scalapack redistribute (315.38799s) stopped
T02 << 1463060559.53278804 Distribute overlap matrix (1015.14139s) stopped
T02 >> 1463060559.53691792 Blacs Orbital Layouts (8239.73046s) started
T02 >> 1463060559.54521108 General diagonalize (8194.51932s) started
T02 << 1463060615.53584695 General diagonalize (8250.50995s) stopped
T02 >> 1463060615.53589797 Redistribute coefs (0.64716s) started
T02 << 1463060615.54142690 Redistribute coefs (0.65269s) stopped
T02 >> 1463060615.54147506 Send coefs to domains (43.27777s) started
T02 << 1463060615.64562201 Send coefs to domains (43.38192s) stopped
T02 << 1463060615.64616704 Blacs Orbital Layouts (8295.83971s) stopped
T02 >> 1463060615.64620090 Calculate projections (415.63405s) started
T02 << 1463060618.37835503 Calculate projections (418.36620s) stopped
T02 << 1463060618.37872601 LCAO eigensolver (10060.45194s) stopped
T02 >> 1463060619.82953906 Density (2323.32451s) started
T02 >> 1463060619.82955599 Pseudo density (1917.37139s) started
T02 >> 1463060619.83126092 Calculate density matrix (1749.13774s) started
T02 << 1463060633.91501808 Calculate density matrix (1763.22150s) stopped
T02 >> 1463060633.91508889 Construct density (165.74695s) started
T02 << 1463060635.25109196 Construct density (167.08296s) stopped
T02 >> 1463060635.26579189 Symmetrize density (0.01065s) started
T02 << 1463060635.26585793 Symmetrize density (0.01072s) stopped
T02 << 1463060635.26769900 Pseudo density (1932.80954s) stopped
T02 >> 1463060635.26776290 Atomic density matrices (356.63602s) started
T02 << 1463060638.03539610 Atomic density matrices (359.40366s) stopped
T02 >> 1463060638.03543401 Multipole moments (1.19424s) started
T02 << 1463060638.04666901 Multipole moments (1.20548s) stopped
T02 >> 1463060638.04669404 Normalize (0.79879s) started
T02 << 1463060638.05251193 Normalize (0.80460s) stopped
T02 >> 1463060638.05259991 Mix (47.31469s) started
T02 << 1463060638.45816803 Mix (47.72026s) stopped
T02 << 1463060638.45824003 Density (2341.95322s) stopped
T02 >> 1463060638.45827103 Hamiltonian (5699.58557s) started
T02 >> 1463060638.45828605 vbar (3.08403s) started
T02 << 1463060638.48032594 vbar (3.10607s) stopped
T02 >> 1463060638.48045301 XC 3D grid (3437.50146s) started
T02 >> 1463060638.95851588 van der Waals (3325.77014s) started
T02 >> 1463060639.06716108 semilocal (670.50267s) started
T02 << 1463060644.50735903 semilocal (675.94286s) stopped
T02 >> 1463060644.57394195 redistribute (336.82283s) started
T02 << 1463060645.51024389 redistribute (337.75913s) stopped
T02 >> 1463060645.51029611 libvdwxc nonlocal (2296.43554s) started
T02 << 1463060664.17174101 libvdwxc nonlocal (2315.09699s) stopped
T02 >> 1463060664.17181110 redistribute (337.75917s) started
T02 << 1463060665.78489208 redistribute (339.37225s) stopped
T02 << 1463060665.78624105 van der Waals (3352.59786s) stopped
T02 << 1463060666.19707990 XC 3D grid (3465.21809s) stopped
T02 >> 1463060666.19713211 Poisson (707.98229s) started
T02 << 1463060671.98792696 Poisson (713.77309s) stopped
T02 >> 1463060671.98800302 Hartree integrate/restrict (46.07197s) started
T02 << 1463060672.02966499 Hartree integrate/restrict (46.11363s) stopped
T02 >> 1463060672.02971411 Hartree integrate/restrict (46.11366s) started
T02 << 1463060672.35268998 Hartree integrate/restrict (46.43664s) stopped
T02 >> 1463060672.35277390 Atomic (885.31658s) started
T02 >> 1463060672.35572290 XC Correction (0.00441s) started
T02 << 1463060672.35575104 XC Correction (0.00444s) stopped
T02 << 1463060682.46277189 Atomic (895.42658s) stopped
T02 >> 1463060682.46289110 Communicate (619.59586s) started
T02 << 1463060688.56666398 Communicate (625.69963s) stopped
T02 << 1463060688.56670403 Hamiltonian (5749.69400s) stopped
T02 >> 1463060688.56673098 LCAO eigensolver (10060.45196s) started
T02 >> 1463060688.56674409 Potential matrix (217.33908s) started
T02 << 1463060690.01436400 Potential matrix (218.78670s) stopped
T02 >> 1463060690.01445103 DistributedAtomicCorrection (113.03726s) started
T02 << 1463060690.79930592 DistributedAtomicCorrection (113.82212s) stopped
T02 >> 1463060690.79935908 Distribute overlap matrix (1015.14140s) started
T02 >> 1463060690.79940891 blocked summation (698.28282s) started
T02 << 1463060696.04942894 blocked summation (703.53284s) stopped
T02 >> 1463060696.05961299 Scalapack redistribute (315.38803s) started
T02 << 1463060697.81857610 Scalapack redistribute (317.14700s) stopped
T02 << 1463060697.81867790 Distribute overlap matrix (1022.16072s) stopped
T02 >> 1463060697.82304406 Blacs Orbital Layouts (8295.83973s) started
T02 >> 1463060697.83141708 General diagonalize (8250.50999s) started
T02 << 1463060753.97900295 General diagonalize (8306.65758s) stopped
T02 >> 1463060753.97905493 Redistribute coefs (0.65272s) started
T02 << 1463060753.98409605 Redistribute coefs (0.65777s) stopped
T02 >> 1463060753.98416591 Send coefs to domains (43.38197s) started
T02 << 1463060754.19588208 Send coefs to domains (43.59369s) stopped
T02 << 1463060754.19626403 Blacs Orbital Layouts (8352.21295s) stopped
T02 >> 1463060754.19629788 Calculate projections (418.36626s) started
T02 << 1463060756.92636204 Calculate projections (421.09633s) stopped
T02 << 1463060756.92672610 LCAO eigensolver (10128.81195s) stopped
T02 >> 1463060758.34594798 Density (2341.95323s) started
T02 >> 1463060758.34596491 Pseudo density (1932.80959s) started
T02 >> 1463060758.34771705 Calculate density matrix (1763.22155s) started
T02 << 1463060772.44413209 Calculate density matrix (1777.31797s) stopped
T02 >> 1463060772.44421005 Construct density (167.08302s) started
T02 << 1463060773.78053904 Construct density (168.41935s) stopped
T02 >> 1463060773.79521894 Symmetrize density (0.01073s) started
T02 << 1463060773.79528689 Symmetrize density (0.01080s) stopped
T02 << 1463060773.79718804 Pseudo density (1948.26081s) stopped
T02 >> 1463060773.79725289 Atomic density matrices (359.40368s) started
T02 << 1463060776.62970805 Atomic density matrices (362.23614s) stopped
T02 >> 1463060776.62974501 Multipole moments (1.20549s) started
T02 << 1463060776.64082408 Multipole moments (1.21657s) stopped
T02 >> 1463060776.64084911 Normalize (0.80467s) started
T02 << 1463060776.64663601 Normalize (0.81046s) stopped
T02 >> 1463060776.64672995 Mix (47.72033s) started
T02 << 1463060777.04707098 Mix (48.12067s) stopped
T02 << 1463060777.04712605 Density (2360.65441s) stopped
T02 >> 1463060777.04715300 Hamiltonian (5749.69402s) started
T02 >> 1463060777.04716897 vbar (3.10615s) started
T02 << 1463060777.06879711 vbar (3.12777s) stopped
T02 >> 1463060777.06891203 XC 3D grid (3465.21813s) started
T02 >> 1463060777.51364899 van der Waals (3352.59793s) started
T02 >> 1463060777.61881208 semilocal (675.94296s) started
T02 << 1463060783.01243901 semilocal (681.33659s) stopped
T02 >> 1463060783.08075500 redistribute (339.37234s) started
T02 << 1463060784.07032704 redistribute (340.36192s) stopped
T02 >> 1463060784.07036996 libvdwxc nonlocal (2315.09704s) started
T02 << 1463060802.54717898 libvdwxc nonlocal (2333.57385s) stopped
T02 >> 1463060802.54724598 redistribute (340.36195s) started
T02 << 1463060804.49302793 redistribute (342.30773s) stopped
T02 << 1463060804.49439692 van der Waals (3379.57868s) stopped
T02 << 1463060804.90859008 XC 3D grid (3493.05781s) stopped
T02 >> 1463060804.90863299 Poisson (713.77314s) started
T02 << 1463060810.76095104 Poisson (719.62546s) stopped
T02 >> 1463060810.76101995 Hartree integrate/restrict (46.43668s) started
T02 << 1463060810.80186296 Hartree integrate/restrict (46.47752s) stopped
T02 >> 1463060810.80191207 Hartree integrate/restrict (46.47755s) started
T02 << 1463060811.14151907 Hartree integrate/restrict (46.81716s) stopped
T02 >> 1463060811.14164305 Atomic (895.42661s) started
T02 >> 1463060811.14450788 XC Correction (0.00446s) started
T02 << 1463060811.14453101 XC Correction (0.00448s) stopped
T02 << 1463060821.24521995 Atomic (905.53018s) stopped
T02 >> 1463060821.24531293 Communicate (625.69966s) started
T02 << 1463060827.14354992 Communicate (631.59789s) stopped
T02 << 1463060827.14358902 Hamiltonian (5799.79045s) stopped
T02 >> 1463060827.14361501 LCAO eigensolver (10128.81197s) started
T02 >> 1463060827.14362907 Potential matrix (218.78675s) started
T02 << 1463060828.59106207 Potential matrix (220.23418s) stopped
T02 >> 1463060828.59115005 DistributedAtomicCorrection (113.82216s) started
T02 << 1463060829.37805390 DistributedAtomicCorrection (114.60906s) stopped
T02 >> 1463060829.37810707 Distribute overlap matrix (1022.16073s) started
T02 >> 1463060829.37815690 blocked summation (703.53288s) started
T02 << 1463060834.72664595 blocked summation (708.88137s) stopped
T02 >> 1463060834.73735595 Scalapack redistribute (317.14707s) started
T02 << 1463060836.38957191 Scalapack redistribute (318.79929s) stopped
T02 << 1463060836.38966393 Distribute overlap matrix (1029.17229s) stopped
T02 >> 1463060836.39332104 Blacs Orbital Layouts (8352.21297s) started
T02 >> 1463060836.40172911 General diagonalize (8306.65762s) started
T02 << 1463060892.07891989 General diagonalize (8362.33481s) stopped
T02 >> 1463060892.07896590 Redistribute coefs (0.65782s) started
T02 << 1463060892.08400512 Redistribute coefs (0.66286s) stopped
T02 >> 1463060892.08404303 Send coefs to domains (43.59373s) started
T02 << 1463060892.16998506 Send coefs to domains (43.67967s) stopped
T02 << 1463060892.17046094 Blacs Orbital Layouts (8407.99011s) stopped
T02 >> 1463060892.17049193 Calculate projections (421.09638s) started
T02 << 1463060894.90654707 Calculate projections (423.83244s) stopped
T02 << 1463060894.90694809 LCAO eigensolver (10196.57531s) stopped
T02 >> 1463060896.31608105 Density (2360.65442s) started
T02 >> 1463060896.31609702 Pseudo density (1948.26086s) started
T02 >> 1463060896.31837511 Calculate density matrix (1777.31803s) started
T02 << 1463060910.31981993 Calculate density matrix (1791.31947s) stopped
T02 >> 1463060910.31987596 Construct density (168.41941s) started
T02 << 1463060911.66059089 Construct density (169.76012s) stopped
T02 >> 1463060911.67754412 Symmetrize density (0.01082s) started
T02 << 1463060911.67760110 Symmetrize density (0.01088s) stopped
T02 << 1463060911.67990589 Pseudo density (1963.62467s) stopped
T02 >> 1463060911.67996001 Atomic density matrices (362.23617s) started
T02 << 1463060914.58428407 Atomic density matrices (365.14049s) stopped
T02 >> 1463060914.58431697 Multipole moments (1.21659s) started
T02 << 1463060914.59479809 Multipole moments (1.22707s) stopped
T02 >> 1463060914.59482193 Normalize (0.81054s) started
T02 << 1463060914.60124803 Normalize (0.81696s) stopped
T02 >> 1463060914.60128808 Mix (48.12072s) started
T02 << 1463060915.01803994 Mix (48.53747s) stopped
T02 << 1463060915.01808405 Density (2379.35642s) stopped
T02 >> 1463060915.01810694 Hamiltonian (5799.79047s) started
T02 >> 1463060915.01812100 vbar (3.12784s) started
T02 << 1463060915.04876399 vbar (3.15848s) stopped
T02 >> 1463060915.04892302 XC 3D grid (3493.05784s) started
T02 >> 1463060915.50215292 van der Waals (3379.57875s) started
T02 >> 1463060915.60949206 semilocal (681.33670s) started
T02 << 1463060920.97716689 semilocal (686.70437s) stopped
T02 >> 1463060921.04653907 redistribute (342.30778s) started
T02 << 1463060922.03817010 redistribute (343.29941s) stopped
T02 >> 1463060922.03821492 libvdwxc nonlocal (2333.57390s) started
T02 << 1463060940.46905804 libvdwxc nonlocal (2352.00474s) stopped
T02 >> 1463060940.46912408 redistribute (343.29945s) started
T02 << 1463060942.50525594 redistribute (345.33558s) stopped
T02 << 1463060942.50656009 van der Waals (3406.58315s) stopped
T02 << 1463060942.92135811 XC 3D grid (3520.93027s) stopped
T02 >> 1463060942.92140102 Poisson (719.62551s) started
T02 << 1463060948.80260801 Poisson (725.50672s) stopped
T02 >> 1463060948.80269790 Hartree integrate/restrict (46.81723s) started
T02 << 1463060948.83792996 Hartree integrate/restrict (46.85247s) stopped
T02 >> 1463060948.83803511 Hartree integrate/restrict (46.85254s) started
T02 << 1463060949.18679690 Hartree integrate/restrict (47.20130s) stopped
T02 >> 1463060949.18687105 Atomic (905.53021s) started
T02 >> 1463060949.18918490 XC Correction (0.00449s) started
T02 << 1463060949.18920398 XC Correction (0.00451s) stopped
T02 << 1463060959.24564505 Atomic (915.58898s) stopped
T02 >> 1463060959.24571896 Communicate (631.59792s) started
T02 << 1463060964.30845690 Communicate (636.66066s) stopped
T02 << 1463060964.30848789 Hamiltonian (5849.08085s) stopped
T02 >> 1463060964.30851007 LCAO eigensolver (10196.57533s) started
T02 >> 1463060964.30852199 Potential matrix (220.23423s) started
T02 << 1463060965.75398207 Potential matrix (221.67969s) stopped
T02 >> 1463060965.75406599 DistributedAtomicCorrection (114.60911s) started
T02 << 1463060966.54999089 DistributedAtomicCorrection (115.40503s) stopped
T02 >> 1463060966.55003500 Distribute overlap matrix (1029.17230s) started
T02 >> 1463060966.55007911 blocked summation (708.88141s) started
T02 << 1463060971.87912011 blocked summation (714.21045s) stopped
T02 >> 1463060971.88916707 Scalapack redistribute (318.79934s) started
T02 << 1463060973.54009795 Scalapack redistribute (320.45027s) stopped
T02 << 1463060973.54017711 Distribute overlap matrix (1036.16244s) stopped
T02 >> 1463060973.54485512 Blacs Orbital Layouts (8407.99013s) started
T02 >> 1463060973.55324292 General diagonalize (8362.33485s) started
T02 << 1463061028.71429896 General diagonalize (8417.49591s) stopped
T02 >> 1463061028.71434093 Redistribute coefs (0.66289s) started
T02 << 1463061028.71900105 Redistribute coefs (0.66755s) stopped
T02 >> 1463061028.71904111 Send coefs to domains (43.67971s) started
T02 << 1463061028.98168111 Send coefs to domains (43.94235s) stopped
T02 << 1463061028.98215389 Blacs Orbital Layouts (8463.42743s) stopped
T02 >> 1463061028.98218489 Calculate projections (423.83248s) started
T02 << 1463061031.71936893 Calculate projections (426.56967s) stopped
T02 << 1463061031.71955109 LCAO eigensolver (10263.98637s) stopped
T02 >> 1463061033.14766097 Density (2379.35643s) started
T02 >> 1463061033.14767599 Pseudo density (1963.62471s) started
T02 >> 1463061033.14983606 Calculate density matrix (1791.31952s) started
T02 << 1463061047.27819991 Calculate density matrix (1805.44788s) stopped
T02 >> 1463061047.27825689 Construct density (169.76018s) started
T02 << 1463061048.61457300 Construct density (171.09649s) stopped
T02 >> 1463061048.63119507 Symmetrize density (0.01090s) started
T02 << 1463061048.63125110 Symmetrize density (0.01095s) stopped
T02 << 1463061048.63352203 Pseudo density (1979.11056s) stopped
T02 >> 1463061048.63357806 Atomic density matrices (365.14052s) started
T02 << 1463061051.44911504 Atomic density matrices (367.95605s) stopped
T02 >> 1463061051.44914794 Multipole moments (1.22709s) started
T02 << 1463061051.46045995 Multipole moments (1.23840s) stopped
T02 >> 1463061051.46048403 Normalize (0.81699s) started
T02 << 1463061051.46784592 Normalize (0.82435s) stopped
T02 >> 1463061051.46789002 Mix (48.53752s) started
T02 << 1463061051.90091300 Mix (48.97054s) stopped
T02 << 1463061051.90095091 Density (2398.10972s) stopped
T02 >> 1463061051.90097690 Hamiltonian (5849.08086s) started
T02 >> 1463061051.90099096 vbar (3.15857s) started
T02 << 1463061051.92694402 vbar (3.18452s) stopped
T02 >> 1463061051.92709589 XC 3D grid (3520.93031s) started
T02 >> 1463061052.39076304 van der Waals (3406.58319s) started
T02 >> 1463061052.49798894 semilocal (686.70446s) started
T02 << 1463061057.95183492 semilocal (692.15831s) stopped
T02 >> 1463061058.02139306 redistribute (345.33562s) started
T02 << 1463061058.91887808 redistribute (346.23310s) stopped
T02 >> 1463061058.91892409 libvdwxc nonlocal (2352.00479s) started
T02 << 1463061077.25597692 libvdwxc nonlocal (2370.34185s) stopped
T02 >> 1463061077.25602889 redistribute (346.23314s) started
T02 << 1463061079.55566001 redistribute (348.53277s) stopped
T02 << 1463061079.55672002 van der Waals (3433.74915s) stopped
T02 << 1463061079.97500300 XC 3D grid (3548.97821s) stopped
T02 >> 1463061079.97504210 Poisson (725.50679s) started
T02 << 1463061084.34324908 Poisson (729.87500s) stopped
T02 >> 1463061084.34333992 Hartree integrate/restrict (47.20133s) started
T02 << 1463061084.37996507 Hartree integrate/restrict (47.23796s) stopped
T02 >> 1463061084.38002706 Hartree integrate/restrict (47.23800s) started
T02 << 1463061084.71227288 Hartree integrate/restrict (47.57024s) stopped
T02 >> 1463061084.71234703 Atomic (915.58900s) started
T02 >> 1463061084.71464205 XC Correction (0.00452s) started
T02 << 1463061084.71465993 XC Correction (0.00454s) stopped
T02 << 1463061094.26749611 Atomic (925.14415s) stopped
T02 >> 1463061094.26759601 Communicate (636.66068s) started
T02 << 1463061099.26304507 Communicate (641.65613s) stopped
T02 << 1463061099.26307607 Hamiltonian (5896.44296s) stopped
T02 >> 1463061099.26309800 LCAO eigensolver (10263.98638s) started
T02 >> 1463061099.26310992 Potential matrix (221.67974s) started
T02 << 1463061100.71310401 Potential matrix (223.12974s) stopped
T02 >> 1463061100.71317410 DistributedAtomicCorrection (115.40507s) started
T02 << 1463061101.49469304 DistributedAtomicCorrection (116.18659s) stopped
T02 >> 1463061101.49473810 Distribute overlap matrix (1036.16246s) started
T02 >> 1463061101.49477911 blocked summation (714.21048s) started
T02 << 1463061106.77538896 blocked summation (719.49109s) stopped
T02 >> 1463061106.78436995 Scalapack redistribute (320.45032s) started
T02 << 1463061108.52668810 Scalapack redistribute (322.19264s) stopped
T02 << 1463061108.52676296 Distribute overlap matrix (1043.19448s) stopped
T02 >> 1463061108.53094792 Blacs Orbital Layouts (8463.42745s) started
T02 >> 1463061108.53917599 General diagonalize (8417.49594s) started
T02 << 1463061164.65731406 General diagonalize (8473.61408s) stopped
T02 >> 1463061164.65735698 Redistribute coefs (0.66758s) started
T02 << 1463061164.66176510 Redistribute coefs (0.67199s) stopped
T02 >> 1463061164.66180301 Send coefs to domains (43.94238s) started
T02 << 1463061164.80151200 Send coefs to domains (44.08209s) stopped
T02 << 1463061164.80186200 Blacs Orbital Layouts (8519.69836s) stopped
T02 >> 1463061164.80189109 Calculate projections (426.56972s) started
T02 << 1463061167.53783393 Calculate projections (429.30566s) stopped
T02 << 1463061167.53801489 LCAO eigensolver (10332.26130s) stopped
T02 << 1463061168.95298100 SCF-cycle (18846.76073s) stopped
T02 >> 1463061173.42648506 Force calculation (2225.60598s) started
T02 >> 1463061173.42656708 LCAO forces (1796.19858s) started
T02 >> 1463061173.42693806 Initial (0.00061s) started
T02 << 1463061173.42694902 Initial (0.00062s) stopped
T02 >> 1463061173.43380404 Get density matrix (961.50644s) started
T02 << 1463061182.59368491 Get density matrix (970.66632s) stopped
T02 >> 1463061182.59372807 Potential (252.98087s) started
T02 << 1463061192.26632309 Potential (262.65347s) stopped
T02 >> 1463061192.26637793 Get density matrix (970.66636s) started
T02 << 1463061220.17863989 Get density matrix (998.57862s) stopped
T02 >> 1463061220.17869997 Prepare TCI loop (60.74439s) started
T02 >> 1463061220.17924309 Get neighbors (56.05147s) started
T02 << 1463061222.18605494 Get neighbors (58.05829s) stopped
T02 >> 1463061222.18684411 broadcast dH (4.66306s) started
T02 << 1463061222.79731894 broadcast dH (5.27354s) stopped
T02 << 1463061222.79736090 Prepare TCI loop (63.36305s) stopped
T02 >> 1463061222.79737902 Not so complicated loop (166.43644s) started
T02 << 1463061229.01809192 Not so complicated loop (172.65716s) stopped
T02 >> 1463061229.14155889 Complicated loop (350.60828s) started
T02 << 1463061242.32127905 Complicated loop (363.78800s) stopped
T02 >> 1463061242.32988310 Wait for sum (0.00281s) started
T02 << 1463061242.32996893 Wait for sum (0.00289s) stopped
T02 << 1463061242.32998395 LCAO forces (1865.10199s) stopped
T02 << 1463061259.01888990 Force calculation (2311.19838s) stopped
T02 >> 1463061259.03692889 Initialization (3273.85314s) started
T02 << 1463061259.03712106 Initialization (3273.85333s) stopped
T02 >> 1463061259.03738999 Initialization (3273.85334s) started
T02 << 1463061259.03753304 Initialization (3273.85349s) stopped
T02 >> 1463061259.03768206 Initialization (3273.85350s) started
T02 << 1463061259.03782296 Initialization (3273.85364s) stopped
T02 >> 1463061279.29193211 Initialization (3273.85366s) started
T02 >> 1463061279.47674799 Basic WFS set positions (2.80519s) started
T02 >> 1463061279.47677207 Redistribute (0.01016s) started
T02 << 1463061279.47691202 Redistribute (0.01030s) stopped
T02 << 1463061279.60415697 Basic WFS set positions (2.93260s) stopped
T02 >> 1463061279.60418200 Basis functions set positions (55.01144s) started
T02 << 1463061281.85906291 Basis functions set positions (57.26632s) stopped
T02 >> 1463061281.86039209 TCI: Calculate S, T, P (508.42098s) started
T02 << 1463061302.11806512 TCI: Calculate S, T, P (528.67865s) stopped
T02 >> 1463061302.11816311 blocked summation (724.94708s) started
T02 << 1463061337.67392206 blocked summation (760.50284s) stopped
T02 >> 1463061337.68303895 Scalapack redistribute (133.27572s) started
T02 << 1463061341.06748796 Scalapack redistribute (136.66017s) stopped
T02 >> 1463061341.06857300 blocked summation (760.50287s) started
T02 << 1463061341.97381711 blocked summation (761.40812s) stopped
T02 >> 1463061341.98284006 Scalapack redistribute (136.66023s) started
T02 << 1463061342.32274008 Scalapack redistribute (137.00013s) stopped
T02 >> 1463061342.32497406 Redistribute (0.03700s) started
T02 << 1463061342.32572198 Redistribute (0.03774s) stopped
T02 >> 1463061343.95244908 Redistribute (0.03776s) started
T02 << 1463061343.95307207 Redistribute (0.03839s) stopped
T02 >> 1463061343.96778011 LCAO WFS Initialize (1793.72307s) started
T02 >> 1463061343.96784592 Density initialize from wavefunctions (379.46586s) started
T02 >> 1463061343.97385192 Calculate density matrix (262.09023s) started
T02 << 1463061353.81200004 Calculate density matrix (271.92838s) stopped
T02 >> 1463061353.81205201 Construct density (34.72803s) started
T02 << 1463061355.14984703 Construct density (36.06583s) stopped
T02 >> 1463061355.16358900 Symmetrize density (0.00216s) started
T02 << 1463061355.16364789 Symmetrize density (0.00222s) stopped
T02 << 1463061358.40366006 Density initialize from wavefunctions (393.90168s) stopped
T02 >> 1463061358.40421605 Hamiltonian (1413.27261s) started
T02 >> 1463061358.40425110 vbar (0.64606s) started
T02 << 1463061358.43224096 vbar (0.67405s) stopped
T02 >> 1463061358.43234396 XC 3D grid (747.21040s) started
T02 >> 1463061358.95137310 van der Waals (723.34311s) started
T02 >> 1463061359.05267406 semilocal (147.47373s) started
T02 << 1463061364.50665689 semilocal (152.92772s) stopped
T02 >> 1463061364.58141088 redistribute (71.02811s) started
T02 << 1463061365.48586512 redistribute (71.93257s) stopped
T02 >> 1463061365.48590708 libvdwxc nonlocal (500.08458s) started
T02 << 1463061383.96349096 libvdwxc nonlocal (518.56217s) stopped
T02 >> 1463061383.96356201 redistribute (71.93260s) started
T02 << 1463061386.07985902 redistribute (74.04890s) stopped
T02 << 1463061386.08112907 van der Waals (750.47286s) stopped
T02 << 1463061386.48911905 XC 3D grid (775.26717s) stopped
T02 >> 1463061386.48917389 Poisson (299.67878s) started
T02 << 1463061395.96447396 Poisson (309.15408s) stopped
T02 >> 1463061395.96456790 Hartree integrate/restrict (10.34475s) started
T02 << 1463061395.99943709 Hartree integrate/restrict (10.37962s) stopped
T02 >> 1463061395.99957705 Hartree integrate/restrict (10.37971s) started
T02 << 1463061396.35236597 Hartree integrate/restrict (10.73250s) stopped
T02 >> 1463061396.35243797 Atomic (220.67741s) started
T02 >> 1463061396.35539007 XC Correction (0.00104s) started
T02 << 1463061396.35541105 XC Correction (0.00106s) stopped
T02 << 1463061406.59155798 Atomic (230.91653s) stopped
T02 >> 1463061406.59170389 Communicate (134.68377s) started
T02 << 1463061413.39107203 Communicate (141.48314s) stopped
T02 << 1463061413.39111710 Hamiltonian (1468.25951s) stopped
T02 << 1463061413.39113092 LCAO WFS Initialize (1863.14642s) stopped
T02 << 1463061413.40318704 Initialization (3407.96491s) stopped
T02 >> 1463061413.43017912 SCF-cycle (18846.76075s) started
T02 >> 1463061413.43022108 LCAO eigensolver (10332.26132s) started
T02 >> 1463061413.43023396 Potential matrix (223.12978s) started
T02 << 1463061414.86217594 Potential matrix (224.56172s) stopped
T02 >> 1463061414.86224389 DistributedAtomicCorrection (116.18662s) started
T02 << 1463061415.63866997 DistributedAtomicCorrection (116.96305s) stopped
T02 >> 1463061415.63871408 Distribute overlap matrix (1043.19449s) started
T02 >> 1463061415.63875508 blocked summation (719.49113s) started
T02 << 1463061420.96295595 blocked summation (724.81533s) stopped
T02 >> 1463061420.97258997 Scalapack redistribute (322.19269s) started
T02 << 1463061422.63522005 Scalapack redistribute (323.85532s) stopped
T02 << 1463061422.63528800 Distribute overlap matrix (1050.19107s) stopped
T02 >> 1463061422.64041710 Blacs Orbital Layouts (8519.69838s) started
T02 >> 1463061422.64841199 General diagonalize (8473.61411s) started
T02 << 1463061479.36480689 General diagonalize (8530.33051s) stopped
T02 >> 1463061479.36485195 Redistribute coefs (0.67202s) started
T02 << 1463061479.36839604 Redistribute coefs (0.67556s) stopped
T02 >> 1463061479.36845994 Send coefs to domains (44.08212s) started
T02 << 1463061479.48347592 Send coefs to domains (44.19714s) stopped
T02 << 1463061479.48378110 Blacs Orbital Layouts (8576.54174s) stopped
T02 >> 1463061479.48381495 Calculate projections (429.30571s) started
T02 << 1463061482.21479797 Calculate projections (432.03669s) stopped
T02 << 1463061482.21515203 LCAO eigensolver (10401.04625s) stopped
T02 >> 1463061483.65689707 Density (2398.10974s) started
T02 >> 1463061483.65691304 Pseudo density (1979.11060s) started
T02 >> 1463061483.65849996 Calculate density matrix (1805.44792s) started
T02 << 1463061497.66031504 Calculate density matrix (1819.44974s) stopped
T02 >> 1463061497.66040206 Construct density (171.09655s) started
T02 << 1463061498.99527693 Construct density (172.43143s) stopped
T02 >> 1463061499.00928712 Symmetrize density (0.01097s) started
T02 << 1463061499.00934410 Symmetrize density (0.01103s) stopped
T02 << 1463061499.01121306 Pseudo density (1994.46490s) stopped
T02 >> 1463061499.01127005 Atomic density matrices (367.95608s) started
T02 << 1463061501.87252212 Atomic density matrices (370.81733s) stopped
T02 >> 1463061501.87255502 Multipole moments (1.23842s) started
T02 << 1463061501.88410306 Multipole moments (1.24996s) stopped
T02 >> 1463061501.88412690 Normalize (0.82438s) started
T02 << 1463061501.88983202 Normalize (0.83009s) stopped
T02 >> 1463061501.88992000 Mix (48.97058s) started
T02 << 1463061502.23189306 Mix (49.31255s) stopped
T02 << 1463061502.23198009 Density (2416.68482s) stopped
T02 >> 1463061502.23201299 Hamiltonian (5896.44297s) started
T02 >> 1463061502.23202801 vbar (3.18460s) started
T02 << 1463061502.25433397 vbar (3.20691s) stopped
T02 >> 1463061502.25444508 XC 3D grid (3548.97824s) started
T02 >> 1463061502.72476292 van der Waals (3433.74921s) started
T02 >> 1463061502.83368301 semilocal (692.15842s) started
T02 << 1463061508.34001994 semilocal (697.66476s) stopped
T02 >> 1463061508.41184902 redistribute (348.53282s) started
T02 << 1463061509.31175709 redistribute (349.43273s) stopped
T02 >> 1463061509.31181002 libvdwxc nonlocal (2370.34189s) started
T02 << 1463061528.43161798 libvdwxc nonlocal (2389.46169s) stopped
T02 >> 1463061528.43172312 redistribute (349.43277s) started
T02 << 1463061530.23616290 redistribute (351.23721s) stopped
T02 << 1463061530.23736501 van der Waals (3461.26181s) stopped
T02 << 1463061530.65196609 XC 3D grid (3577.37577s) stopped
T02 >> 1463061530.65201592 Poisson (729.87507s) started
T02 << 1463061535.15235209 Poisson (734.37540s) stopped
T02 >> 1463061535.15245795 Hartree integrate/restrict (47.57028s) started
T02 << 1463061535.19972110 Hartree integrate/restrict (47.61754s) stopped
T02 >> 1463061535.19979095 Hartree integrate/restrict (47.61758s) started
T02 << 1463061535.52328610 Hartree integrate/restrict (47.94108s) stopped
T02 >> 1463061535.52338099 Atomic (925.14418s) started
T02 >> 1463061535.52647591 XC Correction (0.00455s) started
T02 << 1463061535.52650309 XC Correction (0.00458s) stopped
T02 << 1463061545.78999805 Atomic (935.41079s) stopped
T02 >> 1463061545.79011202 Communicate (641.65615s) started
T02 << 1463061552.65627789 Communicate (648.52231s) stopped
T02 << 1463061552.65632105 Hamiltonian (5946.86728s) stopped
T02 >> 1463061552.65634704 LCAO eigensolver (10401.04627s) started
T02 >> 1463061552.65636206 Potential matrix (224.56176s) started
T02 << 1463061554.10395002 Potential matrix (226.00935s) stopped
T02 >> 1463061554.10405493 DistributedAtomicCorrection (116.96309s) started
T02 << 1463061554.89862990 DistributedAtomicCorrection (117.75766s) stopped
T02 >> 1463061554.89868808 Distribute overlap matrix (1050.19108s) started
T02 >> 1463061554.89873695 blocked summation (724.81536s) started
T02 << 1463061560.14588404 blocked summation (730.06251s) stopped
T02 >> 1463061560.15586901 Scalapack redistribute (323.85535s) started
T02 << 1463061561.87408495 Scalapack redistribute (325.57357s) stopped
T02 << 1463061561.87422395 Distribute overlap matrix (1057.16662s) stopped
T02 >> 1463061561.87941504 Blacs Orbital Layouts (8576.54177s) started
T02 >> 1463061561.88714194 General diagonalize (8530.33054s) started
T02 << 1463061617.89749694 General diagonalize (8586.34090s) stopped
T02 >> 1463061617.89755106 Redistribute coefs (0.67562s) started
T02 << 1463061617.90198493 Redistribute coefs (0.68005s) stopped
T02 >> 1463061617.90203905 Send coefs to domains (44.19721s) started
T02 << 1463061618.01437593 Send coefs to domains (44.30955s) stopped
T02 << 1463061618.01461697 Blacs Orbital Layouts (8632.67697s) stopped
T02 >> 1463061618.01465511 Calculate projections (432.03674s) started
T02 << 1463061620.75237608 Calculate projections (434.77446s) stopped
T02 << 1463061620.75275493 LCAO eigensolver (10469.14268s) stopped
T02 >> 1463061622.18755698 Density (2416.68483s) started
T02 >> 1463061622.18757296 Pseudo density (1994.46495s) started
T02 >> 1463061622.18999910 Calculate density matrix (1819.44980s) started
T02 << 1463061636.19123411 Calculate density matrix (1833.45104s) stopped
T02 >> 1463061636.19130397 Construct density (172.43147s) started
T02 << 1463061637.53678489 Construct density (173.77695s) stopped
T02 >> 1463061637.55274391 Symmetrize density (0.01104s) started
T02 << 1463061637.55281305 Symmetrize density (0.01111s) stopped
T02 << 1463061637.55509400 Pseudo density (2009.83247s) stopped
T02 >> 1463061637.55516195 Atomic density matrices (370.81736s) started
T02 << 1463061640.35685110 Atomic density matrices (373.61905s) stopped
T02 >> 1463061640.35688901 Multipole moments (1.24998s) started
T02 << 1463061640.36854005 Multipole moments (1.26163s) stopped
T02 >> 1463061640.36856389 Normalize (0.83016s) started
T02 << 1463061640.37531710 Normalize (0.83691s) stopped
T02 >> 1463061640.37536597 Mix (49.31264s) started
T02 << 1463061640.80021000 Mix (49.73748s) stopped
T02 << 1463061640.80024910 Density (2435.29753s) stopped
T02 >> 1463061640.80027509 Hamiltonian (5946.86729s) started
T02 >> 1463061640.80029106 vbar (3.20698s) started
T02 << 1463061640.82671809 vbar (3.23340s) stopped
T02 >> 1463061640.82679796 XC 3D grid (3577.37580s) started
T02 >> 1463061641.25301504 van der Waals (3461.26185s) started
T02 >> 1463061641.36005712 semilocal (697.66485s) started
T02 << 1463061646.73007607 semilocal (703.03487s) stopped
T02 >> 1463061646.79955602 redistribute (351.23729s) started
T02 << 1463061647.82553792 redistribute (352.26327s) stopped
T02 >> 1463061647.82558894 libvdwxc nonlocal (2389.46178s) started
T02 << 1463061666.15929604 libvdwxc nonlocal (2407.79549s) stopped
T02 >> 1463061666.15937304 redistribute (352.26331s) started
T02 << 1463061667.82317400 redistribute (353.92711s) stopped
T02 << 1463061667.82443595 van der Waals (3487.83327s) stopped
T02 << 1463061668.22943306 XC 3D grid (3604.77844s) stopped
T02 >> 1463061668.22948503 Poisson (734.37549s) started
T02 << 1463061672.57544494 Poisson (738.72145s) stopped
T02 >> 1463061672.57551789 Hartree integrate/restrict (47.94112s) started
T02 << 1463061672.61523008 Hartree integrate/restrict (47.98084s) stopped
T02 >> 1463061672.61527801 Hartree integrate/restrict (47.98087s) started
T02 << 1463061672.93558002 Hartree integrate/restrict (48.30117s) stopped
T02 >> 1463061672.93567801 Atomic (935.41082s) started
T02 >> 1463061672.93834996 XC Correction (0.00459s) started
T02 << 1463061672.93837094 XC Correction (0.00461s) stopped
T02 << 1463061683.07849097 Atomic (945.55363s) stopped
T02 >> 1463061683.07858491 Communicate (648.52234s) started
T02 << 1463061689.67558789 Communicate (655.11935s) stopped
T02 << 1463061689.67561603 Hamiltonian (5995.74263s) stopped
T02 >> 1463061689.67564201 LCAO eigensolver (10469.14270s) started
T02 >> 1463061689.67565489 Potential matrix (226.00941s) started
T02 << 1463061691.12337589 Potential matrix (227.45713s) stopped
T02 >> 1463061691.12346292 DistributedAtomicCorrection (117.75771s) started
T02 << 1463061691.93197489 DistributedAtomicCorrection (118.56622s) stopped
T02 >> 1463061691.93202710 Distribute overlap matrix (1057.16663s) started
T02 >> 1463061691.93207502 blocked summation (730.06254s) started
T02 << 1463061697.24802208 blocked summation (735.37849s) stopped
T02 >> 1463061697.25744510 Scalapack redistribute (325.57364s) started
T02 << 1463061698.91780806 Scalapack redistribute (327.23401s) stopped
T02 << 1463061698.91787910 Distribute overlap matrix (1064.15248s) stopped
T02 >> 1463061698.92238092 Blacs Orbital Layouts (8632.67699s) started
T02 >> 1463061698.93038702 General diagonalize (8586.34094s) started
T02 << 1463061755.17867208 General diagonalize (8642.58923s) stopped
T02 >> 1463061755.17872500 Redistribute coefs (0.68009s) started
T02 << 1463061755.18295789 Redistribute coefs (0.68432s) stopped
T02 >> 1463061755.18300891 Send coefs to domains (44.30960s) started
T02 << 1463061755.31175590 Send coefs to domains (44.43834s) stopped
T02 << 1463061755.31202888 Blacs Orbital Layouts (8689.06664s) stopped
T02 >> 1463061755.31206107 Calculate projections (434.77453s) started
T02 << 1463061758.04596710 Calculate projections (437.50843s) stopped
T02 << 1463061758.04617405 LCAO eigensolver (10537.51323s) stopped
T02 >> 1463061759.46236491 Density (2435.29754s) started
T02 >> 1463061759.46238089 Pseudo density (2009.83253s) started
T02 >> 1463061759.46445894 Calculate density matrix (1833.45109s) started
T02 << 1463061773.45667410 Calculate density matrix (1847.44330s) stopped
T02 >> 1463061773.45676303 Construct density (173.77702s) started
T02 << 1463061774.79437208 Construct density (175.11463s) stopped
T02 >> 1463061774.80985308 Symmetrize density (0.01113s) started
T02 << 1463061774.80992198 Symmetrize density (0.01120s) stopped
T02 << 1463061774.81218696 Pseudo density (2025.18233s) stopped
T02 >> 1463061774.81225610 Atomic density matrices (373.61908s) started
T02 << 1463061777.72394609 Atomic density matrices (376.53077s) stopped
T02 >> 1463061777.72398496 Multipole moments (1.26165s) started
T02 << 1463061777.73612499 Multipole moments (1.27379s) stopped
T02 >> 1463061777.73614907 Normalize (0.83694s) started
T02 << 1463061777.74237609 Normalize (0.84317s) stopped
T02 >> 1463061777.74245191 Mix (49.73752s) started
T02 << 1463061778.13742590 Mix (50.13249s) stopped
T02 << 1463061778.13749909 Density (2453.97267s) stopped
T02 >> 1463061778.13753200 Hamiltonian (5995.74265s) started
T02 >> 1463061778.13754797 vbar (3.23345s) started
T02 << 1463061778.16003704 vbar (3.25594s) stopped
T02 >> 1463061778.16016603 XC 3D grid (3604.77848s) started
T02 >> 1463061778.63249207 van der Waals (3487.83340s) started
T02 >> 1463061778.74223208 semilocal (703.03497s) started
T02 << 1463061784.20513511 semilocal (708.49788s) stopped
T02 >> 1463061784.27401900 redistribute (353.92718s) started
T02 << 1463061785.23138595 redistribute (354.88455s) stopped
T02 >> 1463061785.23143792 libvdwxc nonlocal (2407.79554s) started
T02 << 1463061804.11160398 libvdwxc nonlocal (2426.67571s) stopped
T02 >> 1463061804.11170411 redistribute (354.88459s) started
T02 << 1463061805.65802503 redistribute (356.43091s) stopped
T02 << 1463061805.65952110 van der Waals (3514.86042s) stopped
T02 << 1463061806.07265711 XC 3D grid (3632.69097s) stopped
T02 >> 1463061806.07270694 Poisson (738.72150s) started
T02 << 1463061810.81977296 Poisson (743.46857s) stopped
T02 >> 1463061810.81986094 Hartree integrate/restrict (48.30121s) started
T02 << 1463061810.85731602 Hartree integrate/restrict (48.33866s) stopped
T02 >> 1463061810.85742688 Hartree integrate/restrict (48.33874s) started
T02 << 1463061811.18578506 Hartree integrate/restrict (48.66710s) stopped
T02 >> 1463061811.18586206 Atomic (945.55366s) started
T02 >> 1463061811.18823195 XC Correction (0.00463s) started
T02 << 1463061811.18825793 XC Correction (0.00465s) stopped
T02 << 1463061820.89456105 Atomic (955.26236s) stopped
T02 >> 1463061820.89464307 Communicate (655.11937s) started
T02 << 1463061827.06504512 Communicate (661.28977s) stopped
T02 << 1463061827.06515288 Hamiltonian (6044.67027s) stopped
T02 >> 1463061827.06517792 LCAO eigensolver (10537.51325s) started
T02 >> 1463061827.06519103 Potential matrix (227.45718s) started
T02 << 1463061828.51237011 Potential matrix (228.90436s) stopped
T02 >> 1463061828.51245499 DistributedAtomicCorrection (118.56626s) started
T02 << 1463061829.29897308 DistributedAtomicCorrection (119.35278s) stopped
T02 >> 1463061829.29901791 Distribute overlap matrix (1064.15250s) started
T02 >> 1463061829.29906106 blocked summation (735.37853s) started
T02 << 1463061834.66779208 blocked summation (740.74726s) stopped
T02 >> 1463061834.67731810 Scalapack redistribute (327.23405s) started
T02 << 1463061836.07352901 Scalapack redistribute (328.63026s) stopped
T02 << 1463061836.07359910 Distribute overlap matrix (1070.92708s) stopped
T02 >> 1463061836.07817197 Blacs Orbital Layouts (8689.06666s) started
T02 >> 1463061836.08626008 General diagonalize (8642.58927s) started
T02 << 1463061892.30106401 General diagonalize (8698.80407s) stopped
T02 >> 1463061892.30111599 Redistribute coefs (0.68437s) started
T02 << 1463061892.30590391 Redistribute coefs (0.68915s) stopped
T02 >> 1463061892.30595303 Send coefs to domains (44.43840s) started
T02 << 1463061893.93024206 Send coefs to domains (46.06269s) stopped
T02 << 1463061893.93043804 Blacs Orbital Layouts (8746.91892s) stopped
T02 >> 1463061893.93046689 Calculate projections (437.50850s) started
T02 << 1463061896.66004801 Calculate projections (440.23808s) stopped
T02 << 1463061896.66027594 LCAO eigensolver (10607.10834s) stopped
T02 >> 1463061898.12527704 Density (2453.97269s) started
T02 >> 1463061898.12529397 Pseudo density (2025.18239s) started
T02 >> 1463061898.12777591 Calculate density matrix (1847.44336s) started
T02 << 1463061912.17261410 Calculate density matrix (1861.48820s) stopped
T02 >> 1463061912.17268610 Construct density (175.11469s) started
T02 << 1463061913.50829601 Construct density (176.45030s) stopped
T02 >> 1463061913.52315092 Symmetrize density (0.01122s) started
T02 << 1463061913.52321792 Symmetrize density (0.01129s) stopped
T02 << 1463061913.52550912 Pseudo density (2040.58260s) stopped
T02 >> 1463061913.52557898 Atomic density matrices (376.53080s) started
T02 << 1463061916.28398204 Atomic density matrices (379.28920s) stopped
T02 >> 1463061916.28401995 Multipole moments (1.27381s) started
T02 << 1463061916.29447103 Multipole moments (1.28426s) stopped
T02 >> 1463061916.29449606 Normalize (0.84323s) started
T02 << 1463061916.30111194 Normalize (0.84984s) stopped
T02 >> 1463061916.30116296 Mix (50.13256s) started
T02 << 1463061916.72420001 Mix (50.55560s) stopped
T02 << 1463061916.72423911 Density (2472.57165s) stopped
T02 >> 1463061916.72426605 Hamiltonian (6044.67028s) started
T02 >> 1463061916.72428107 vbar (3.25601s) started
T02 << 1463061916.75826001 vbar (3.28999s) stopped
T02 >> 1463061916.75844693 XC 3D grid (3632.69101s) started
T02 >> 1463061917.19733691 van der Waals (3514.86047s) started
T02 >> 1463061917.30690598 semilocal (708.49796s) started
T02 << 1463061922.74971104 semilocal (713.94076s) stopped
T02 >> 1463061922.81940889 redistribute (356.43098s) started
T02 << 1463061923.75963807 redistribute (357.37121s) stopped
T02 >> 1463061923.75969195 libvdwxc nonlocal (2426.67579s) started
T02 << 1463061942.28957200 libvdwxc nonlocal (2445.20567s) stopped
T02 >> 1463061942.28964400 redistribute (357.37125s) started
T02 << 1463061943.93058300 redistribute (359.01219s) stopped
T02 << 1463061943.93227291 van der Waals (3541.59541s) stopped
T02 << 1463061944.34587693 XC 3D grid (3660.27844s) stopped
T02 >> 1463061944.34592295 Poisson (743.46864s) started
T02 << 1463061948.70010805 Poisson (747.82283s) stopped
T02 >> 1463061948.70025802 Hartree integrate/restrict (48.66714s) started
T02 << 1463061948.74031496 Hartree integrate/restrict (48.70720s) stopped
T02 >> 1463061948.74043107 Hartree integrate/restrict (48.70728s) started
T02 << 1463061949.07152200 Hartree integrate/restrict (49.03837s) stopped
T02 >> 1463061949.07160902 Atomic (955.26238s) started
T02 >> 1463061949.07441592 XC Correction (0.00467s) started
T02 << 1463061949.07443690 XC Correction (0.00469s) stopped
T02 << 1463061958.60769892 Atomic (964.79847s) stopped
T02 >> 1463061958.60782194 Communicate (661.28979s) started
T02 << 1463061964.44753194 Communicate (667.12950s) stopped
T02 << 1463061964.44756293 Hamiltonian (6092.39358s) stopped
T02 >> 1463061964.44758701 LCAO eigensolver (10607.10836s) started
T02 >> 1463061964.44760108 Potential matrix (228.90441s) started
T02 << 1463061965.88619208 Potential matrix (230.34300s) stopped
T02 >> 1463061965.88627911 DistributedAtomicCorrection (119.35282s) started
T02 << 1463061966.68804193 DistributedAtomicCorrection (120.15458s) stopped
T02 >> 1463061966.68809509 Distribute overlap matrix (1070.92709s) started
T02 >> 1463061966.68814206 blocked summation (740.74729s) started
T02 << 1463061971.99462104 blocked summation (746.05377s) stopped
T02 >> 1463061972.00422907 Scalapack redistribute (328.63030s) started
T02 << 1463061973.67398906 Scalapack redistribute (330.30006s) stopped
T02 << 1463061973.67409396 Distribute overlap matrix (1077.91309s) stopped
T02 >> 1463061973.67856503 Blacs Orbital Layouts (8746.91894s) started
T02 >> 1463061973.68659592 General diagonalize (8698.80411s) started
T02 << 1463062028.75112200 General diagonalize (8753.86864s) stopped
T02 >> 1463062028.75117493 Redistribute coefs (0.68919s) started
T02 << 1463062028.75559092 Redistribute coefs (0.69361s) stopped
T02 >> 1463062028.75566006 Send coefs to domains (46.06273s) started
T02 << 1463062029.29493499 Send coefs to domains (46.60201s) stopped
T02 << 1463062029.29520512 Blacs Orbital Layouts (8802.53558s) stopped
T02 >> 1463062029.29523611 Calculate projections (440.23814s) started
T02 << 1463062032.03048897 Calculate projections (442.97339s) stopped
T02 << 1463062032.03091192 LCAO eigensolver (10674.69169s) stopped
T02 << 1463062033.43888307 SCF-cycle (19466.76945s) stopped
T02 >> 1463062037.58812904 Force calculation (2311.19841s) started
T02 >> 1463062037.58821106 LCAO forces (1865.10200s) started
T02 >> 1463062037.58857989 Initial (0.00063s) started
T02 << 1463062037.58859110 Initial (0.00064s) stopped
T02 >> 1463062037.59527206 Get density matrix (998.57865s) started
T02 << 1463062046.74213004 Get density matrix (1007.72551s) stopped
T02 >> 1463062046.74217391 Potential (262.65351s) started
T02 << 1463062056.43019295 Potential (272.34153s) stopped
T02 >> 1463062056.43024611 Get density matrix (1007.72554s) started
T02 << 1463062084.17793608 Get density matrix (1035.47323s) stopped
T02 >> 1463062084.17799401 Prepare TCI loop (63.36306s) started
T02 >> 1463062084.17852402 Get neighbors (58.05834s) started
T02 << 1463062086.17851591 Get neighbors (60.05833s) stopped
T02 >> 1463062086.17887211 broadcast dH (5.27356s) started
T02 << 1463062086.59202600 broadcast dH (5.68671s) stopped
T02 << 1463062086.59206891 Prepare TCI loop (65.77713s) stopped
T02 >> 1463062086.59208798 Not so complicated loop (172.65719s) started
T02 << 1463062092.82005596 Not so complicated loop (178.88516s) stopped
T02 >> 1463062092.94092798 Complicated loop (363.78804s) started
T02 << 1463062106.15056610 Complicated loop (376.99767s) stopped
T02 >> 1463062106.15986490 Wait for sum (0.00291s) started
T02 << 1463062106.15995502 Wait for sum (0.00300s) stopped
T02 << 1463062106.15996909 LCAO forces (1933.67376s) stopped
T02 << 1463062122.98530698 Force calculation (2396.59559s) stopped
T02 >> 1463062123.00340605 Initialization (3407.96493s) started
T02 << 1463062123.00359797 Initialization (3407.96512s) stopped
T02 >> 1463062123.00386906 Initialization (3407.96514s) started
T02 << 1463062123.00401402 Initialization (3407.96529s) stopped
T02 >> 1463062123.00415802 Initialization (3407.96530s) started
T02 << 1463062123.00429893 Initialization (3407.96544s) stopped
T02 >> 1463062143.31487203 Initialization (3407.96546s) started
T02 >> 1463062143.46684504 Basic WFS set positions (2.93262s) started
T02 >> 1463062143.46686912 Redistribute (0.01031s) started
T02 << 1463062143.46700501 Redistribute (0.01045s) stopped
T02 << 1463062143.59543395 Basic WFS set positions (3.06121s) stopped
T02 >> 1463062143.59547210 Basis functions set positions (57.26635s) started
T02 << 1463062145.76869392 Basis functions set positions (59.43957s) stopped
T02 >> 1463062145.76988912 TCI: Calculate S, T, P (528.67868s) started
T02 << 1463062166.21911311 TCI: Calculate S, T, P (549.12791s) stopped
T02 >> 1463062166.21921706 blocked summation (761.40815s) started
T02 << 1463062200.77860188 blocked summation (795.96753s) stopped
T02 >> 1463062200.78847909 Scalapack redistribute (137.00017s) started
T02 << 1463062205.18618202 Scalapack redistribute (141.39788s) stopped
T02 >> 1463062205.18727994 blocked summation (795.96757s) started
T02 << 1463062206.15769291 blocked summation (796.93798s) stopped
T02 >> 1463062206.16704392 Scalapack redistribute (141.39791s) started
T02 << 1463062206.45532894 Scalapack redistribute (141.68620s) stopped
T02 >> 1463062206.45728993 Redistribute (0.03840s) started
T02 << 1463062206.45803809 Redistribute (0.03915s) stopped
T02 >> 1463062208.35661411 Redistribute (0.03917s) started
T02 << 1463062208.35718608 Redistribute (0.03974s) stopped
T02 >> 1463062208.37130499 LCAO WFS Initialize (1863.14643s) started
T02 >> 1463062208.37136698 Density initialize from wavefunctions (393.90178s) started
T02 >> 1463062208.37655997 Calculate density matrix (271.92842s) started
T02 << 1463062218.33208203 Calculate density matrix (281.88394s) stopped
T02 >> 1463062218.33213997 Construct density (36.06588s) started
T02 << 1463062219.66345000 Construct density (37.39719s) stopped
T02 >> 1463062219.67788792 Symmetrize density (0.00224s) started
T02 << 1463062219.67794299 Symmetrize density (0.00229s) stopped
T02 << 1463062222.76736403 Density initialize from wavefunctions (408.29778s) stopped
T02 >> 1463062222.76757407 Hamiltonian (1468.25952s) started
T02 >> 1463062222.76759005 vbar (0.67411s) started
T02 << 1463062222.79529595 vbar (0.70182s) stopped
T02 >> 1463062222.79549098 XC 3D grid (775.26722s) started
T02 >> 1463062223.23133612 van der Waals (750.47291s) started
T02 >> 1463062223.33569598 semilocal (152.92783s) started
T02 << 1463062228.72189212 semilocal (158.31403s) stopped
T02 >> 1463062228.79981709 redistribute (74.04894s) started
T02 << 1463062229.77757907 redistribute (75.02670s) stopped
T02 >> 1463062229.77772593 libvdwxc nonlocal (518.56222s) started
T02 << 1463062248.14265394 libvdwxc nonlocal (536.92715s) stopped
T02 >> 1463062248.14271903 redistribute (75.02673s) started
T02 << 1463062249.96471000 redistribute (76.84872s) stopped
T02 << 1463062249.96616292 van der Waals (777.20774s) stopped
T02 << 1463062250.37699389 XC 3D grid (802.84872s) stopped
T02 >> 1463062250.37703490 Poisson (309.15415s) started
T02 << 1463062259.89193511 Poisson (318.66905s) stopped
T02 >> 1463062259.89199400 Hartree integrate/restrict (10.73253s) started
T02 << 1463062259.92860389 Hartree integrate/restrict (10.76914s) stopped
T02 >> 1463062259.92872000 Hartree integrate/restrict (10.76922s) started
T02 << 1463062260.25977993 Hartree integrate/restrict (11.10028s) stopped
T02 >> 1463062260.25985789 Atomic (230.91655s) started
T02 >> 1463062260.26274300 XC Correction (0.00107s) started
T02 << 1463062260.26276398 XC Correction (0.00109s) stopped
T02 << 1463062270.73274112 Atomic (241.38944s) stopped
T02 >> 1463062270.73288202 Communicate (141.48317s) started
T02 << 1463062277.42576289 Communicate (148.17605s) stopped
T02 << 1463062277.42579508 Hamiltonian (1522.91774s) stopped
T02 << 1463062277.42580891 LCAO WFS Initialize (1932.20094s) stopped
T02 << 1463062277.43805289 Initialization (3542.08864s) stopped
T02 >> 1463062277.46506310 SCF-cycle (19466.76947s) started
T02 >> 1463062277.46510792 LCAO eigensolver (10674.69171s) started
T02 >> 1463062277.46512103 Potential matrix (230.34305s) started
T02 << 1463062278.91014004 Potential matrix (231.78807s) stopped
T02 >> 1463062278.91022611 DistributedAtomicCorrection (120.15463s) started
T02 << 1463062279.67070389 DistributedAtomicCorrection (120.91510s) stopped
T02 >> 1463062279.67074895 Distribute overlap matrix (1077.91310s) started
T02 >> 1463062279.67079306 blocked summation (746.05381s) started
T02 << 1463062284.90867496 blocked summation (751.29169s) stopped
T02 >> 1463062284.91851997 Scalapack redistribute (330.30013s) started
T02 << 1463062286.72933507 Scalapack redistribute (332.11094s) stopped
T02 << 1463062286.72938895 Distribute overlap matrix (1084.97174s) stopped
T02 >> 1463062286.73414397 Blacs Orbital Layouts (8802.53560s) started
T02 >> 1463062286.74261403 General diagonalize (8753.86868s) started
T02 << 1463062343.07366610 General diagonalize (8810.19973s) stopped
T02 >> 1463062343.07371807 Redistribute coefs (0.69367s) started
T02 << 1463062343.07911992 Redistribute coefs (0.69907s) stopped
T02 >> 1463062343.07916808 Send coefs to domains (46.60205s) started
T02 << 1463062343.55099201 Send coefs to domains (47.07387s) stopped
T02 << 1463062343.55153394 Blacs Orbital Layouts (8859.35299s) stopped
T02 >> 1463062343.55156493 Calculate projections (442.97344s) started
T02 << 1463062346.28387499 Calculate projections (445.70575s) stopped
T02 << 1463062346.28434706 LCAO eigensolver (10743.51095s) stopped
T02 >> 1463062347.69137311 Density (2472.57166s) started
T02 >> 1463062347.69138908 Pseudo density (2040.58266s) started
T02 >> 1463062347.69473791 Calculate density matrix (1861.48824s) started
T02 << 1463062361.69898391 Calculate density matrix (1875.49249s) stopped
T02 >> 1463062361.69905305 Construct density (176.45035s) started
T02 << 1463062363.03434396 Construct density (177.78564s) stopped
T02 >> 1463062363.05190992 Symmetrize density (0.01130s) started
T02 << 1463062363.05198097 Symmetrize density (0.01138s) stopped
T02 << 1463062363.05430007 Pseudo density (2055.94557s) stopped
T02 >> 1463062363.05436897 Atomic density matrices (379.28923s) started
T02 << 1463062365.91377091 Atomic density matrices (382.14863s) stopped
T02 >> 1463062365.91380811 Multipole moments (1.28427s) started
T02 << 1463062365.92484808 Multipole moments (1.29531s) stopped
T02 >> 1463062365.92487192 Normalize (0.84988s) started
T02 << 1463062365.93131089 Normalize (0.85632s) stopped
T02 >> 1463062365.93135905 Mix (50.55564s) started
T02 << 1463062366.30610800 Mix (50.93039s) stopped
T02 << 1463062366.30617499 Density (2491.18646s) stopped
T02 >> 1463062366.30620599 Hamiltonian (6092.39359s) started
T02 >> 1463062366.30622101 vbar (3.29009s) started
T02 << 1463062366.33862209 vbar (3.32249s) stopped
T02 >> 1463062366.33879805 XC 3D grid (3660.27848s) started
T02 >> 1463062366.78508091 van der Waals (3541.59546s) started
T02 >> 1463062366.89241505 semilocal (713.94084s) started
T02 << 1463062372.36449909 semilocal (719.41293s) stopped
T02 >> 1463062372.43371105 redistribute (359.01223s) started
T02 << 1463062373.34044409 redistribute (359.91896s) stopped
T02 >> 1463062373.34049606 libvdwxc nonlocal (2445.20572s) started
T02 << 1463062392.14011407 libvdwxc nonlocal (2464.00534s) stopped
T02 >> 1463062392.14016199 redistribute (359.91900s) started
T02 << 1463062393.77580190 redistribute (361.55464s) stopped
T02 << 1463062393.77726698 van der Waals (3568.58765s) stopped
T02 << 1463062394.19632697 XC 3D grid (3688.13601s) stopped
T02 >> 1463062394.19637799 Poisson (747.82295s) started
T02 << 1463062400.01962805 Poisson (753.64620s) stopped
T02 >> 1463062400.01970911 Hartree integrate/restrict (49.03841s) started
T02 << 1463062400.05903411 Hartree integrate/restrict (49.07773s) stopped
T02 >> 1463062400.05908298 Hartree integrate/restrict (49.07776s) started
T02 << 1463062400.39317989 Hartree integrate/restrict (49.41186s) stopped
T02 >> 1463062400.39327407 Atomic (964.79850s) started
T02 >> 1463062400.39624190 XC Correction (0.00470s) started
T02 << 1463062400.39627194 XC Correction (0.00473s) stopped
T02 << 1463062410.87803292 Atomic (975.28326s) stopped
T02 >> 1463062410.87814903 Communicate (667.12952s) started
T02 << 1463062417.59692597 Communicate (673.84830s) stopped
T02 << 1463062417.59695411 Hamiltonian (6143.68434s) stopped
T02 >> 1463062417.59697604 LCAO eigensolver (10743.51096s) started
T02 >> 1463062417.59698796 Potential matrix (231.78812s) started
T02 << 1463062419.04184008 Potential matrix (233.23297s) stopped
T02 >> 1463062419.04192591 DistributedAtomicCorrection (120.91514s) started
T02 << 1463062419.82458901 DistributedAtomicCorrection (121.69780s) stopped
T02 >> 1463062419.82464504 Distribute overlap matrix (1084.97175s) started
T02 >> 1463062419.82469702 blocked summation (751.29172s) started
T02 << 1463062425.02442908 blocked summation (756.49146s) stopped
T02 >> 1463062425.03421688 Scalapack redistribute (332.11098s) started
T02 << 1463062426.93699908 Scalapack redistribute (334.01377s) stopped
T02 << 1463062426.93707705 Distribute overlap matrix (1092.08418s) stopped
T02 >> 1463062426.94160008 Blacs Orbital Layouts (8859.35301s) started
T02 >> 1463062426.94991708 General diagonalize (8810.19978s) started
T02 << 1463062481.89719009 General diagonalize (8865.14705s) stopped
T02 >> 1463062481.89724302 Redistribute coefs (0.69911s) started
T02 << 1463062481.90241504 Redistribute coefs (0.70428s) stopped
T02 >> 1463062481.90248609 Send coefs to domains (47.07392s) started
T02 << 1463062482.23557305 Send coefs to domains (47.40701s) stopped
T02 << 1463062482.23593807 Blacs Orbital Layouts (8914.64735s) stopped
T02 >> 1463062482.23597002 Calculate projections (445.70581s) started
T02 << 1463062484.96854901 Calculate projections (448.43839s) stopped
T02 << 1463062484.96891403 LCAO eigensolver (10810.88290s) stopped
T02 >> 1463062486.37604594 Density (2491.18648s) started
T02 >> 1463062486.37606192 Pseudo density (2055.94562s) started
T02 >> 1463062486.37878394 Calculate density matrix (1875.49254s) started
T02 << 1463062500.37743592 Calculate density matrix (1889.49119s) stopped
T02 >> 1463062500.37750411 Construct density (177.78570s) started
T02 << 1463062501.71486306 Construct density (179.12306s) stopped
T02 >> 1463062501.73232889 Symmetrize density (0.01139s) started
T02 << 1463062501.73240209 Symmetrize density (0.01147s) stopped
T02 << 1463062501.73468304 Pseudo density (2071.30424s) stopped
T02 >> 1463062501.73475194 Atomic density matrices (382.14866s) started
T02 << 1463062504.61199999 Atomic density matrices (385.02591s) stopped
T02 >> 1463062504.61203790 Multipole moments (1.29533s) started
T02 << 1463062504.62274408 Multipole moments (1.30604s) stopped
T02 >> 1463062504.62276793 Normalize (0.85636s) started
T02 << 1463062504.62918091 Normalize (0.86277s) stopped
T02 >> 1463062504.62923288 Mix (50.93045s) started
T02 << 1463062504.97778893 Mix (51.27901s) stopped
T02 << 1463062504.97785497 Density (2509.78829s) stopped
T02 >> 1463062504.97788501 Hamiltonian (6143.68435s) started
T02 >> 1463062504.97790194 vbar (3.32260s) started
T02 << 1463062505.00186110 vbar (3.34656s) stopped
T02 >> 1463062505.00198102 XC 3D grid (3688.13604s) started
T02 >> 1463062505.50120497 van der Waals (3568.58770s) started
T02 >> 1463062505.60737991 semilocal (719.41300s) started
T02 << 1463062511.06761694 semilocal (724.87324s) stopped
T02 >> 1463062511.13715792 redistribute (361.55469s) started
T02 << 1463062512.12224293 redistribute (362.53977s) stopped
T02 >> 1463062512.12229490 libvdwxc nonlocal (2464.00538s) started
T02 << 1463062530.70571995 libvdwxc nonlocal (2482.58880s) stopped
T02 >> 1463062530.70578790 redistribute (362.53981s) started
T02 << 1463062532.30569005 redistribute (364.13971s) stopped
T02 << 1463062532.30711198 van der Waals (3595.39360s) stopped
T02 << 1463062532.71618295 XC 3D grid (3715.85025s) stopped
T02 >> 1463062532.71622992 Poisson (753.64626s) started
T02 << 1463062538.50893402 Poisson (759.43896s) stopped
T02 >> 1463062538.50903702 Hartree integrate/restrict (49.41190s) started
T02 << 1463062538.55059004 Hartree integrate/restrict (49.45346s) stopped
T02 >> 1463062538.55064297 Hartree integrate/restrict (49.45349s) started
T02 << 1463062538.87276292 Hartree integrate/restrict (49.77561s) stopped
T02 >> 1463062538.87284803 Atomic (975.28328s) started
T02 >> 1463062538.87551594 XC Correction (0.00475s) started
T02 << 1463062538.87554598 XC Correction (0.00478s) stopped
T02 << 1463062549.18723392 Atomic (985.59767s) stopped
T02 >> 1463062549.18732190 Communicate (673.84832s) started
T02 << 1463062555.73064804 Communicate (680.39165s) stopped
T02 << 1463062555.73067498 Hamiltonian (6194.43714s) stopped
T02 >> 1463062555.73069811 LCAO eigensolver (10810.88292s) started
T02 >> 1463062555.73071003 Potential matrix (233.23302s) started
T02 << 1463062557.17001796 Potential matrix (234.67233s) stopped
T02 >> 1463062557.17010498 DistributedAtomicCorrection (121.69785s) started
T02 << 1463062557.94820690 DistributedAtomicCorrection (122.47595s) stopped
T02 >> 1463062557.94825912 Distribute overlap matrix (1092.08420s) started
T02 >> 1463062557.94830990 blocked summation (756.49150s) started
T02 << 1463062563.19221210 blocked summation (761.73540s) stopped
T02 >> 1463062563.20135999 Scalapack redistribute (334.01381s) started
T02 << 1463062565.05151391 Scalapack redistribute (335.86396s) stopped
T02 << 1463062565.05160403 Distribute overlap matrix (1099.18754s) stopped
T02 >> 1463062565.05595303 Blacs Orbital Layouts (8914.64737s) started
T02 >> 1463062565.06434202 General diagonalize (8865.14710s) started
T02 << 1463062620.70499492 General diagonalize (8920.78775s) stopped
T02 >> 1463062620.70503902 Redistribute coefs (0.70433s) started
T02 << 1463062620.71018100 Redistribute coefs (0.70948s) stopped
T02 >> 1463062620.71022105 Send coefs to domains (47.40706s) started
T02 << 1463062620.84123802 Send coefs to domains (47.53808s) stopped
T02 << 1463062620.84190392 Blacs Orbital Layouts (8970.43332s) stopped
T02 >> 1463062620.84193110 Calculate projections (448.43845s) started
T02 << 1463062623.57851505 Calculate projections (451.17504s) stopped
T02 << 1463062623.57892489 LCAO eigensolver (10878.73115s) stopped
T02 >> 1463062624.98282003 Density (2509.78830s) started
T02 >> 1463062624.98283505 Pseudo density (2071.30430s) started
T02 >> 1463062624.98552489 Calculate density matrix (1889.49123s) started
T02 << 1463062638.99960804 Calculate density matrix (1903.50532s) stopped
T02 >> 1463062638.99966192 Construct density (179.12312s) started
T02 << 1463062640.34227300 Construct density (180.46573s) stopped
T02 >> 1463062640.35828304 Symmetrize density (0.01148s) started
T02 << 1463062640.35834193 Symmetrize density (0.01154s) stopped
T02 << 1463062640.36029792 Pseudo density (2086.68176s) stopped
T02 >> 1463062640.36035109 Atomic density matrices (385.02594s) started
T02 << 1463062643.30957890 Atomic density matrices (387.97516s) stopped
T02 >> 1463062643.30961204 Multipole moments (1.30605s) started
T02 << 1463062643.32090211 Multipole moments (1.31734s) stopped
T02 >> 1463062643.32092595 Normalize (0.86281s) started
T02 << 1463062643.32666492 Normalize (0.86855s) stopped
T02 >> 1463062643.32671189 Mix (51.27907s) started
T02 << 1463062643.75570893 Mix (51.70807s) stopped
T02 << 1463062643.75577092 Density (2528.56125s) stopped
T02 >> 1463062643.75579906 Hamiltonian (6194.43715s) started
T02 >> 1463062643.75581503 vbar (3.34663s) started
T02 << 1463062643.77651191 vbar (3.36732s) stopped
T02 >> 1463062643.77664495 XC 3D grid (3715.85028s) started
T02 >> 1463062644.25009894 van der Waals (3595.39367s) started
T02 >> 1463062644.35734701 semilocal (724.87333s) started
T02 << 1463062649.69066095 semilocal (730.20664s) stopped
T02 >> 1463062649.76753998 redistribute (364.13978s) started
T02 << 1463062650.80668092 redistribute (365.17892s) stopped
T02 >> 1463062650.80673409 libvdwxc nonlocal (2482.58885s) started
T02 << 1463062669.73182392 libvdwxc nonlocal (2501.51394s) stopped
T02 >> 1463062669.73187399 redistribute (365.17896s) started
T02 << 1463062671.34224296 redistribute (366.78933s) stopped
T02 << 1463062671.34363604 van der Waals (3622.48720s) stopped
T02 << 1463062671.82152390 XC 3D grid (3743.89516s) stopped
T02 >> 1463062671.82157493 Poisson (759.43904s) started
T02 << 1463062677.64418697 Poisson (765.26166s) stopped
T02 >> 1463062677.64425802 Hartree integrate/restrict (49.77565s) started
T02 << 1463062677.69103289 Hartree integrate/restrict (49.82242s) stopped
T02 >> 1463062677.69108105 Hartree integrate/restrict (49.82245s) started
T02 << 1463062678.02339411 Hartree integrate/restrict (50.15477s) stopped
T02 >> 1463062678.02347708 Atomic (985.59770s) started
T02 >> 1463062678.02620602 XC Correction (0.00479s) started
T02 << 1463062678.02623105 XC Correction (0.00482s) stopped
T02 << 1463062687.94687510 Atomic (995.52109s) stopped
T02 >> 1463062687.94700503 Communicate (680.39166s) started
T02 << 1463062694.05710793 Communicate (686.50177s) stopped
T02 << 1463062694.05714107 Hamiltonian (6244.73850s) stopped
T02 >> 1463062694.05716610 LCAO eigensolver (10878.73117s) started
T02 >> 1463062694.05717993 Potential matrix (234.67238s) started
T02 << 1463062695.49006200 Potential matrix (236.10526s) stopped
T02 >> 1463062695.49015188 DistributedAtomicCorrection (122.47599s) started
T02 << 1463062696.27308297 DistributedAtomicCorrection (123.25892s) stopped
T02 >> 1463062696.27313590 Distribute overlap matrix (1099.18756s) started
T02 >> 1463062696.27318692 blocked summation (761.73544s) started
T02 << 1463062701.55091810 blocked summation (767.01317s) stopped
T02 >> 1463062701.55991292 Scalapack redistribute (335.86401s) started
T02 << 1463062703.35655808 Scalapack redistribute (337.66066s) stopped
T02 << 1463062703.35662889 Distribute overlap matrix (1106.27105s) stopped
T02 >> 1463062703.36105490 Blacs Orbital Layouts (8970.43334s) started
T02 >> 1463062703.36948204 General diagonalize (8920.78779s) started
T02 << 1463062760.73850894 General diagonalize (8978.15681s) stopped
T02 >> 1463062760.73855996 Redistribute coefs (0.70951s) started
T02 << 1463062760.74380589 Redistribute coefs (0.71475s) stopped
T02 >> 1463062760.74386692 Send coefs to domains (47.53811s) started
T02 << 1463062760.83694410 Send coefs to domains (47.63119s) stopped
T02 << 1463062760.83738303 Blacs Orbital Layouts (9027.90967s) stopped
T02 >> 1463062760.83741593 Calculate projections (451.17508s) started
T02 << 1463062763.57015896 Calculate projections (453.90783s) stopped
T02 << 1463062763.57036996 LCAO eigensolver (10948.24437s) stopped
T02 >> 1463062764.98245502 Density (2528.56127s) started
T02 >> 1463062764.98247099 Pseudo density (2086.68180s) started
T02 >> 1463062764.98567796 Calculate density matrix (1903.50536s) started
T02 << 1463062779.05116105 Calculate density matrix (1917.57084s) stopped
T02 >> 1463062779.05123305 Construct density (180.46578s) started
T02 << 1463062780.39203310 Construct density (181.80658s) stopped
T02 >> 1463062780.40915799 Symmetrize density (0.01156s) started
T02 << 1463062780.40922499 Symmetrize density (0.01163s) stopped
T02 << 1463062780.41149902 Pseudo density (2102.11083s) stopped
T02 >> 1463062780.41156602 Atomic density matrices (387.97519s) started
T02 << 1463062783.31484389 Atomic density matrices (390.87847s) stopped
T02 >> 1463062783.31488109 Multipole moments (1.31736s) started
T02 << 1463062783.32593703 Multipole moments (1.32842s) stopped
T02 >> 1463062783.32596207 Normalize (0.86858s) started
T02 << 1463062783.33327699 Normalize (0.87590s) stopped
T02 >> 1463062783.33332491 Mix (51.70813s) started
T02 << 1463062783.76278400 Mix (52.13759s) stopped
T02 << 1463062783.76282191 Density (2547.34163s) stopped
T02 >> 1463062783.76284909 Hamiltonian (6244.73851s) started
T02 >> 1463062783.76286602 vbar (3.36740s) started
T02 << 1463062783.79501605 vbar (3.39955s) stopped
T02 >> 1463062783.79513311 XC 3D grid (3743.89520s) started
T02 >> 1463062784.24267411 van der Waals (3622.48726s) started
T02 >> 1463062784.34879589 semilocal (730.20678s) started
T02 << 1463062789.81523108 semilocal (735.67321s) stopped
T02 >> 1463062789.88338399 redistribute (366.78938s) started
T02 << 1463062790.77892399 redistribute (367.68492s) stopped
T02 >> 1463062790.77897406 libvdwxc nonlocal (2501.51398s) started
T02 << 1463062809.54206109 libvdwxc nonlocal (2520.27707s) stopped
T02 >> 1463062809.54212904 redistribute (367.68495s) started
T02 << 1463062811.15772700 redistribute (369.30055s) stopped
T02 << 1463062811.15887308 van der Waals (3649.40346s) stopped
T02 << 1463062811.58014107 XC 3D grid (3771.68021s) stopped
T02 >> 1463062811.58019209 Poisson (765.26171s) started
T02 << 1463062815.97991300 Poisson (769.66143s) stopped
T02 >> 1463062815.98002601 Hartree integrate/restrict (50.15480s) started
T02 << 1463062816.01922297 Hartree integrate/restrict (50.19400s) stopped
T02 >> 1463062816.01930404 Hartree integrate/restrict (50.19406s) started
T02 << 1463062816.34916210 Hartree integrate/restrict (50.52392s) stopped
T02 >> 1463062816.34925008 Atomic (995.52112s) started
T02 >> 1463062816.35198212 XC Correction (0.00483s) started
T02 << 1463062816.35200095 XC Correction (0.00485s) stopped
T02 << 1463062825.91529489 Atomic (1005.08716s) stopped
T02 >> 1463062825.91542006 Communicate (686.50179s) started
T02 << 1463062831.92931390 Communicate (692.51568s) stopped
T02 << 1463062831.92933989 Hamiltonian (6292.90500s) stopped
T02 >> 1463062831.92936206 LCAO eigensolver (10948.24439s) started
T02 >> 1463062831.92937493 Potential matrix (236.10531s) started
T02 << 1463062833.36637998 Potential matrix (237.54232s) stopped
T02 >> 1463062833.36646605 DistributedAtomicCorrection (123.25897s) started
T02 << 1463062834.16627192 DistributedAtomicCorrection (124.05877s) stopped
T02 >> 1463062834.16638494 Distribute overlap matrix (1106.27106s) started
T02 >> 1463062834.16641092 blocked summation (767.01320s) started
T02 << 1463062839.50023699 blocked summation (772.34703s) stopped
T02 >> 1463062839.50974393 Scalapack redistribute (337.66070s) started
T02 << 1463062841.20134592 Scalapack redistribute (339.35230s) stopped
T02 << 1463062841.20144010 Distribute overlap matrix (1113.30612s) stopped
T02 >> 1463062841.20566297 Blacs Orbital Layouts (9027.90969s) started
T02 >> 1463062841.21404600 General diagonalize (8978.15686s) started
T02 << 1463062897.55772901 General diagonalize (9034.50054s) stopped
T02 >> 1463062897.55778193 Redistribute coefs (0.71480s) started
T02 << 1463062897.56309795 Redistribute coefs (0.72012s) stopped
T02 >> 1463062897.56315994 Send coefs to domains (47.63123s) started
T02 << 1463062898.10301995 Send coefs to domains (48.17109s) stopped
T02 << 1463062898.10344601 Blacs Orbital Layouts (9084.80747s) stopped
T02 >> 1463062898.10348296 Calculate projections (453.90789s) started
T02 << 1463062900.83717108 Calculate projections (456.64158s) stopped
T02 << 1463062900.83736300 LCAO eigensolver (11017.15239s) stopped
T02 << 1463062902.24259901 SCF-cycle (20091.54701s) stopped
T02 >> 1463062906.42923307 Force calculation (2396.59561s) started
T02 >> 1463062906.42934299 LCAO forces (1933.67377s) started
T02 >> 1463062906.42972803 Initial (0.00065s) started
T02 << 1463062906.42973900 Initial (0.00066s) stopped
T02 >> 1463062906.43646789 Get density matrix (1035.47326s) started
T02 << 1463062915.64091492 Get density matrix (1044.67771s) stopped
T02 >> 1463062915.64098501 Potential (272.34157s) started
T02 << 1463062925.32086897 Potential (282.02145s) stopped
T02 >> 1463062925.32093501 Get density matrix (1044.67777s) started
T02 << 1463062953.41954708 Get density matrix (1072.77638s) stopped
T02 >> 1463062953.41964102 Prepare TCI loop (65.77715s) started
T02 >> 1463062953.42031193 Get neighbors (60.05838s) started
T02 << 1463062955.73455691 Get neighbors (62.37263s) stopped
T02 >> 1463062955.73483896 broadcast dH (5.68674s) started
T02 << 1463062955.81053495 broadcast dH (5.76244s) stopped
T02 << 1463062955.81057906 Prepare TCI loop (68.16808s) stopped
T02 >> 1463062955.81059790 Not so complicated loop (178.88519s) started
T02 << 1463062962.43683100 Not so complicated loop (185.51143s) stopped
T02 >> 1463062962.58740211 Complicated loop (376.99771s) started
T02 << 1463062976.46864510 Complicated loop (390.87895s) stopped
T02 >> 1463062976.48151493 Wait for sum (0.00301s) started
T02 << 1463062976.48160601 Wait for sum (0.00310s) stopped
T02 << 1463062976.48162198 LCAO forces (2003.72605s) stopped
T02 << 1463062993.34391308 Force calculation (2483.51029s) stopped
T02 >> 1463062993.36318898 Initialization (3542.08866s) started
T02 << 1463062993.36341500 Initialization (3542.08888s) stopped
T02 >> 1463062993.36380410 Initialization (3542.08890s) started
T02 << 1463062993.36395311 Initialization (3542.08905s) stopped
T02 >> 1463062993.36409998 Initialization (3542.08907s) started
T02 << 1463062993.36424494 Initialization (3542.08921s) stopped
T02 >> 1463063013.71845293 Initialization (3542.08923s) started
T02 >> 1463063013.77892208 Basic WFS set positions (3.06124s) started
T02 >> 1463063013.77894998 Redistribute (0.01046s) started
T02 << 1463063013.77908802 Redistribute (0.01060s) stopped
T02 << 1463063013.90469503 Basic WFS set positions (3.18701s) stopped
T02 >> 1463063013.90472198 Basis functions set positions (59.43960s) started
T02 << 1463063016.10700989 Basis functions set positions (61.64189s) stopped
T02 >> 1463063016.10850811 TCI: Calculate S, T, P (549.12794s) started
T02 << 1463063036.80097890 TCI: Calculate S, T, P (569.82041s) stopped
T02 >> 1463063036.80109811 blocked summation (796.93801s) started
T02 << 1463063071.97805595 blocked summation (832.11497s) stopped
T02 >> 1463063071.98762202 Scalapack redistribute (141.68624s) started
T02 << 1463063075.55645704 Scalapack redistribute (145.25507s) stopped
T02 >> 1463063075.55748105 blocked summation (832.11501s) started
T02 << 1463063076.39609194 blocked summation (832.95362s) stopped
T02 >> 1463063076.40565205 Scalapack redistribute (145.25515s) started
T02 << 1463063076.86773109 Scalapack redistribute (145.71723s) stopped
T02 >> 1463063076.86995697 Redistribute (0.03976s) started
T02 << 1463063076.87072897 Redistribute (0.04053s) stopped
T02 >> 1463063078.66102099 Redistribute (0.04055s) started
T02 << 1463063078.66168904 Redistribute (0.04122s) stopped
T02 >> 1463063078.67891097 LCAO WFS Initialize (1932.20096s) started
T02 >> 1463063078.67899299 Density initialize from wavefunctions (408.29781s) started
T02 >> 1463063078.68298292 Calculate density matrix (281.88398s) started
T02 << 1463063088.51848888 Calculate density matrix (291.71949s) stopped
T02 >> 1463063088.51858306 Construct density (37.39724s) started
T02 << 1463063089.86224103 Construct density (38.74090s) stopped
T02 >> 1463063089.87772703 Symmetrize density (0.00231s) started
T02 << 1463063089.87779593 Symmetrize density (0.00238s) stopped
T02 << 1463063093.14937496 Density initialize from wavefunctions (422.76819s) stopped
T02 >> 1463063093.14970303 Hamiltonian (1522.91776s) started
T02 >> 1463063093.14972210 vbar (0.70193s) started
T02 << 1463063093.18217611 vbar (0.73438s) stopped
T02 >> 1463063093.18232799 XC 3D grid (802.84875s) started
T02 >> 1463063093.63651705 van der Waals (777.20779s) started
T02 >> 1463063093.74083900 semilocal (158.31412s) started
T02 << 1463063099.23155093 semilocal (163.80484s) stopped
T02 >> 1463063099.30183196 redistribute (76.84877s) started
T02 << 1463063100.19060802 redistribute (77.73754s) stopped
T02 >> 1463063100.19071293 libvdwxc nonlocal (536.92720s) started
T02 << 1463063118.91973805 libvdwxc nonlocal (555.65623s) stopped
T02 >> 1463063118.91981602 redistribute (77.73758s) started
T02 << 1463063120.47123599 redistribute (79.28900s) stopped
T02 << 1463063120.47239089 van der Waals (804.04366s) stopped
T02 << 1463063120.89324498 XC 3D grid (830.55967s) stopped
T02 >> 1463063120.89330792 Poisson (318.66910s) started
T02 << 1463063130.48604202 Poisson (328.26183s) stopped
T02 >> 1463063130.48614097 Hartree integrate/restrict (11.10032s) started
T02 << 1463063130.52756000 Hartree integrate/restrict (11.14173s) stopped
T02 >> 1463063130.52761102 Hartree integrate/restrict (11.14177s) started
T02 << 1463063130.84474397 Hartree integrate/restrict (11.45890s) stopped
T02 >> 1463063130.84483790 Atomic (241.38946s) started
T02 >> 1463063130.84806800 XC Correction (0.00110s) started
T02 << 1463063130.84808302 XC Correction (0.00112s) stopped
T02 << 1463063141.29172897 Atomic (251.83635s) stopped
T02 >> 1463063141.29193091 Communicate (148.17608s) started
T02 << 1463063148.39293909 Communicate (155.27708s) stopped
T02 << 1463063148.39296794 Hamiltonian (1578.16102s) stopped
T02 << 1463063148.39298105 LCAO WFS Initialize (2001.91503s) stopped
T02 << 1463063148.40559793 Initialization (3676.77637s) stopped
T02 >> 1463063148.43445110 SCF-cycle (20091.54703s) started
T02 >> 1463063148.43450308 LCAO eigensolver (11017.15241s) started
T02 >> 1463063148.43451595 Potential matrix (237.54236s) started
T02 << 1463063149.86441112 Potential matrix (238.97226s) stopped
T02 >> 1463063149.86449909 DistributedAtomicCorrection (124.05881s) started
T02 << 1463063150.64823890 DistributedAtomicCorrection (124.84255s) stopped
T02 >> 1463063150.64829302 Distribute overlap matrix (1113.30613s) started
T02 >> 1463063150.64834499 blocked summation (772.34707s) started
T02 << 1463063155.79089499 blocked summation (777.48962s) stopped
T02 >> 1463063155.80095410 Scalapack redistribute (339.35236s) started
T02 << 1463063157.62170601 Scalapack redistribute (341.17311s) stopped
T02 << 1463063157.62180090 Distribute overlap matrix (1120.27964s) stopped
T02 >> 1463063157.62569404 Blacs Orbital Layouts (9084.80749s) started
T02 >> 1463063157.63343406 General diagonalize (9034.50058s) started
T02 << 1463063215.96319699 General diagonalize (9092.83034s) stopped
T02 >> 1463063215.96324801 Redistribute coefs (0.72017s) started
T02 << 1463063215.96834397 Redistribute coefs (0.72526s) stopped
T02 >> 1463063215.96839190 Send coefs to domains (48.17117s) started
T02 << 1463063216.26342511 Send coefs to domains (48.46620s) stopped
T02 << 1463063216.26374507 Blacs Orbital Layouts (9143.44554s) stopped
T02 >> 1463063216.26378107 Calculate projections (456.64163s) started
T02 << 1463063218.99594903 Calculate projections (459.37380s) stopped
T02 << 1463063218.99615693 LCAO eigensolver (11087.71407s) stopped
T02 >> 1463063220.41520309 Density (2547.34165s) started
T02 >> 1463063220.41521811 Pseudo density (2102.11089s) started
T02 >> 1463063220.41749406 Calculate density matrix (1917.57089s) started
T02 << 1463063234.41183591 Calculate density matrix (1931.56523s) stopped
T02 >> 1463063234.41194606 Construct density (181.80664s) started
T02 << 1463063235.74828410 Construct density (183.14298s) stopped
T02 >> 1463063235.76194191 Symmetrize density (0.01165s) started
T02 << 1463063235.76202011 Symmetrize density (0.01172s) stopped
T02 << 1463063235.76389408 Pseudo density (2117.45956s) stopped
T02 >> 1463063235.76396108 Atomic density matrices (390.87850s) started
T02 << 1463063238.67506409 Atomic density matrices (393.78960s) stopped
T02 >> 1463063238.67510295 Multipole moments (1.32843s) started
T02 << 1463063238.68562388 Multipole moments (1.33895s) stopped
T02 >> 1463063238.68565011 Normalize (0.87593s) started
T02 << 1463063238.69150710 Normalize (0.88179s) stopped
T02 >> 1463063238.69158006 Mix (52.13763s) started
T02 << 1463063239.05894208 Mix (52.50499s) stopped
T02 << 1463063239.05897808 Density (2565.98542s) stopped
T02 >> 1463063239.05900407 Hamiltonian (6292.90501s) started
T02 >> 1463063239.05901909 vbar (3.39962s) started
T02 << 1463063239.08273411 vbar (3.42334s) stopped
T02 >> 1463063239.08286405 XC 3D grid (3771.68025s) started
T02 >> 1463063239.55523300 van der Waals (3649.40351s) started
T02 >> 1463063239.66532111 semilocal (735.67330s) started
T02 << 1463063245.02958703 semilocal (741.03757s) stopped
T02 >> 1463063245.09768796 redistribute (369.30061s) started
T02 << 1463063246.11345410 redistribute (370.31638s) stopped
T02 >> 1463063246.11349511 libvdwxc nonlocal (2520.27712s) started
T02 << 1463063264.32304192 libvdwxc nonlocal (2538.48666s) stopped
T02 >> 1463063264.32311296 redistribute (370.31641s) started
T02 << 1463063266.19541407 redistribute (372.18871s) stopped
T02 << 1463063266.19666696 van der Waals (3676.04494s) stopped
T02 << 1463063266.61655998 XC 3D grid (3799.21395s) stopped
T02 >> 1463063266.61660099 Poisson (769.66152s) started
T02 << 1463063272.43757296 Poisson (775.48249s) stopped
T02 >> 1463063272.43765092 Hartree integrate/restrict (50.52396s) started
T02 << 1463063272.47465396 Hartree integrate/restrict (50.56096s) stopped
T02 >> 1463063272.47469711 Hartree integrate/restrict (50.56099s) started
T02 << 1463063272.81971097 Hartree integrate/restrict (50.90600s) stopped
T02 >> 1463063272.81980801 Atomic (1005.08719s) started
T02 >> 1463063272.82234597 XC Correction (0.00486s) started
T02 << 1463063272.82236195 XC Correction (0.00488s) stopped
T02 << 1463063283.24338388 Atomic (1015.51077s) stopped
T02 >> 1463063283.24347401 Communicate (692.51570s) started
T02 << 1463063290.42476702 Communicate (699.69699s) stopped
T02 << 1463063290.42480111 Hamiltonian (6344.27081s) stopped
T02 >> 1463063290.42482495 LCAO eigensolver (11087.71409s) started
T02 >> 1463063290.42483711 Potential matrix (238.97231s) started
T02 << 1463063291.87263107 Potential matrix (240.42010s) stopped
T02 >> 1463063291.87270093 DistributedAtomicCorrection (124.84260s) started
T02 << 1463063292.65922308 DistributedAtomicCorrection (125.62912s) stopped
T02 >> 1463063292.65926909 Distribute overlap matrix (1120.27965s) started
T02 >> 1463063292.65931392 blocked summation (777.48966s) started
T02 << 1463063297.81719494 blocked summation (782.64754s) stopped
T02 >> 1463063297.82715201 Scalapack redistribute (341.17317s) started
T02 << 1463063299.78795409 Scalapack redistribute (343.13398s) stopped
T02 << 1463063299.78804207 Distribute overlap matrix (1127.40843s) stopped
T02 >> 1463063299.79350805 Blacs Orbital Layouts (9143.44556s) started
T02 >> 1463063299.80142403 General diagonalize (9092.83039s) started
T02 << 1463063354.57402611 General diagonalize (9147.60299s) stopped
T02 >> 1463063354.57407093 Redistribute coefs (0.72530s) started
T02 << 1463063354.57879901 Redistribute coefs (0.73003s) stopped
T02 >> 1463063354.57883811 Send coefs to domains (48.46629s) started
T02 << 1463063354.83432102 Send coefs to domains (48.72177s) stopped
T02 << 1463063354.83455706 Blacs Orbital Layouts (9198.48661s) stopped
T02 >> 1463063354.83458495 Calculate projections (459.37386s) started
T02 << 1463063357.57040095 Calculate projections (462.10967s) stopped
T02 << 1463063357.57074499 LCAO eigensolver (11154.86001s) stopped
T02 >> 1463063358.97577310 Density (2565.98543s) started
T02 >> 1463063358.97578812 Pseudo density (2117.45961s) started
T02 >> 1463063358.97808790 Calculate density matrix (1931.56531s) started
T02 << 1463063372.93299699 Calculate density matrix (1945.52021s) stopped
T02 >> 1463063372.93305802 Construct density (183.14304s) started
T02 << 1463063374.28291202 Construct density (184.49290s) stopped
T02 >> 1463063374.29909396 Symmetrize density (0.01174s) started
T02 << 1463063374.29915094 Symmetrize density (0.01180s) stopped
T02 << 1463063374.30140710 Pseudo density (2132.78523s) stopped
T02 >> 1463063374.30146194 Atomic density matrices (393.78963s) started
T02 << 1463063377.17432594 Atomic density matrices (396.66249s) stopped
T02 >> 1463063377.17435908 Multipole moments (1.33897s) started
T02 << 1463063377.18615794 Multipole moments (1.35077s) stopped
T02 >> 1463063377.18618107 Normalize (0.88184s) started
T02 << 1463063377.19242692 Normalize (0.88808s) stopped
T02 >> 1463063377.19246602 Mix (52.50502s) started
T02 << 1463063377.54082394 Mix (52.85338s) stopped
T02 << 1463063377.54085708 Density (2584.55052s) stopped
T02 >> 1463063377.54088092 Hamiltonian (6344.27082s) started
T02 >> 1463063377.54092503 vbar (3.42341s) started
T02 << 1463063377.56582689 vbar (3.44831s) stopped
T02 >> 1463063377.56598496 XC 3D grid (3799.21398s) started
T02 >> 1463063378.02681208 van der Waals (3676.04499s) started
T02 >> 1463063378.13607407 semilocal (741.03765s) started
T02 << 1463063383.52762294 semilocal (746.42920s) stopped
T02 >> 1463063383.59845996 redistribute (372.18875s) started
T02 << 1463063384.57090497 redistribute (373.16120s) stopped
T02 >> 1463063384.57094693 libvdwxc nonlocal (2538.48672s) started
T02 << 1463063402.95531392 libvdwxc nonlocal (2556.87108s) stopped
T02 >> 1463063402.95537496 redistribute (373.16123s) started
T02 << 1463063404.77228093 redistribute (374.97814s) stopped
T02 << 1463063404.77381110 van der Waals (3702.79199s) stopped
T02 << 1463063405.20235991 XC 3D grid (3826.85035s) stopped
T02 >> 1463063405.20240402 Poisson (775.48255s) started
T02 << 1463063410.99795699 Poisson (781.27810s) stopped
T02 >> 1463063410.99804592 Hartree integrate/restrict (50.90605s) started
T02 << 1463063411.03442907 Hartree integrate/restrict (50.94243s) stopped
T02 >> 1463063411.03448391 Hartree integrate/restrict (50.94247s) started
T02 << 1463063411.35831809 Hartree integrate/restrict (51.26630s) stopped
T02 >> 1463063411.35839605 Atomic (1015.51079s) started
T02 >> 1463063411.36068010 XC Correction (0.00489s) started
T02 << 1463063411.36069489 XC Correction (0.00490s) stopped
T02 << 1463063421.74081302 Atomic (1025.89321s) stopped
T02 >> 1463063421.74088907 Communicate (699.69702s) started
T02 << 1463063428.27112889 Communicate (706.22725s) stopped
T02 << 1463063428.27115798 Hamiltonian (6395.00110s) stopped
T02 >> 1463063428.27117896 LCAO eigensolver (11154.86003s) started
T02 >> 1463063428.27119088 Potential matrix (240.42014s) started
T02 << 1463063429.71880102 Potential matrix (241.86775s) stopped
T02 >> 1463063429.71886992 DistributedAtomicCorrection (125.62916s) started
T02 << 1463063430.50527000 DistributedAtomicCorrection (126.41556s) stopped
T02 >> 1463063430.50531507 Distribute overlap matrix (1127.40844s) started
T02 >> 1463063430.50535893 blocked summation (782.64757s) started
T02 << 1463063435.83686709 blocked summation (787.97908s) stopped
T02 >> 1463063435.84672689 Scalapack redistribute (343.13404s) started
T02 << 1463063437.61478996 Scalapack redistribute (344.90210s) stopped
T02 << 1463063437.61487198 Distribute overlap matrix (1134.51799s) stopped
T02 >> 1463063437.61912894 Blacs Orbital Layouts (9198.48663s) started
T02 >> 1463063437.62704492 General diagonalize (9147.60303s) started
T02 << 1463063492.07064199 General diagonalize (9202.04662s) stopped
T02 >> 1463063492.07068491 Redistribute coefs (0.73006s) started
T02 << 1463063492.07513404 Redistribute coefs (0.73451s) stopped
T02 >> 1463063492.07517505 Send coefs to domains (48.72181s) started
T02 << 1463063492.25758100 Send coefs to domains (48.90422s) stopped
T02 << 1463063492.25779200 Blacs Orbital Layouts (9253.12529s) stopped
T02 >> 1463063492.25782204 Calculate projections (462.10972s) started
T02 << 1463063494.99177909 Calculate projections (464.84368s) stopped
T02 << 1463063494.99211788 LCAO eigensolver (11221.58096s) stopped
T02 >> 1463063496.43071795 Density (2584.55053s) started
T02 >> 1463063496.43073297 Pseudo density (2132.78528s) started
T02 >> 1463063496.43319607 Calculate density matrix (1945.52025s) started
T02 << 1463063510.40415406 Calculate density matrix (1959.49121s) stopped
T02 >> 1463063510.40421200 Construct density (184.49295s) started
T02 << 1463063511.74741602 Construct density (185.83615s) stopped
T02 >> 1463063511.76372695 Symmetrize density (0.01182s) started
T02 << 1463063511.76378298 Symmetrize density (0.01187s) stopped
T02 << 1463063511.76603007 Pseudo density (2148.12057s) stopped
T02 >> 1463063511.76608396 Atomic density matrices (396.66252s) started
T02 << 1463063514.58086705 Atomic density matrices (399.47730s) stopped
T02 >> 1463063514.58089900 Multipole moments (1.35079s) started
T02 << 1463063514.59286594 Multipole moments (1.36275s) stopped
T02 >> 1463063514.59288907 Normalize (0.88811s) started
T02 << 1463063514.59930301 Normalize (0.89453s) stopped
T02 >> 1463063514.59934306 Mix (52.85341s) started
T02 << 1463063514.96882296 Mix (53.22289s) stopped
T02 << 1463063514.96887898 Density (2603.08869s) stopped
T02 >> 1463063514.96890497 Hamiltonian (6395.00111s) started
T02 >> 1463063514.96891904 vbar (3.44841s) started
T02 << 1463063514.98608088 vbar (3.46557s) stopped
T02 >> 1463063514.98617911 XC 3D grid (3826.85039s) started
T02 >> 1463063515.48020101 van der Waals (3702.79206s) started
T02 >> 1463063515.58897090 semilocal (746.42927s) started
T02 << 1463063521.08680701 semilocal (751.92711s) stopped
T02 >> 1463063521.15390992 redistribute (374.97818s) started
T02 << 1463063522.04748011 redistribute (375.87175s) stopped
T02 >> 1463063522.04752207 libvdwxc nonlocal (2556.87113s) started
T02 << 1463063540.32902789 libvdwxc nonlocal (2575.15263s) stopped
T02 >> 1463063540.32909703 redistribute (375.87179s) started
T02 << 1463063542.26688099 redistribute (377.80957s) stopped
T02 << 1463063542.26800489 van der Waals (3729.57987s) stopped
T02 << 1463063542.68700004 XC 3D grid (3854.55121s) stopped
T02 >> 1463063542.68704891 Poisson (781.27817s) started
T02 << 1463063548.48697400 Poisson (787.07809s) stopped
T02 >> 1463063548.48702908 Hartree integrate/restrict (51.26634s) started
T02 << 1463063548.52421308 Hartree integrate/restrict (51.30352s) stopped
T02 >> 1463063548.52427506 Hartree integrate/restrict (51.30356s) started
T02 << 1463063548.91154790 Hartree integrate/restrict (51.69084s) stopped
T02 >> 1463063548.91162705 Atomic (1025.89323s) started
T02 >> 1463063548.91398811 XC Correction (0.00492s) started
T02 << 1463063548.91401291 XC Correction (0.00494s) stopped
T02 << 1463063558.84765911 Atomic (1035.82926s) stopped
T02 >> 1463063558.84773707 Communicate (706.22727s) started
T02 << 1463063565.06838298 Communicate (712.44792s) stopped
T02 << 1463063565.06841111 Hamiltonian (6445.10062s) stopped
T02 >> 1463063565.06843090 LCAO eigensolver (11221.58098s) started
T02 >> 1463063565.06844306 Potential matrix (241.86779s) started
T02 << 1463063566.51381803 Potential matrix (243.31317s) stopped
T02 >> 1463063566.51388597 DistributedAtomicCorrection (126.41559s) started
T02 << 1463063567.28899002 DistributedAtomicCorrection (127.19070s) stopped
T02 >> 1463063567.28903604 Distribute overlap matrix (1134.51801s) started
T02 >> 1463063567.28907800 blocked summation (787.97911s) started
T02 << 1463063572.62804604 blocked summation (793.31808s) stopped
T02 >> 1463063572.63761902 Scalapack redistribute (344.90216s) started
T02 << 1463063574.43319988 Scalapack redistribute (346.69774s) stopped
T02 << 1463063574.43328190 Distribute overlap matrix (1141.66225s) stopped
T02 >> 1463063574.43783689 Blacs Orbital Layouts (9253.12531s) started
T02 >> 1463063574.44569397 General diagonalize (9202.04666s) started
T02 << 1463063627.41679811 General diagonalize (9255.01776s) stopped
T02 >> 1463063627.41684103 Redistribute coefs (0.73454s) started
T02 << 1463063627.42117000 Redistribute coefs (0.73887s) stopped
T02 >> 1463063627.42120910 Send coefs to domains (48.90426s) started
T02 << 1463063627.88160110 Send coefs to domains (49.36465s) stopped
T02 << 1463063627.88178897 Blacs Orbital Layouts (9306.56927s) stopped
T02 >> 1463063627.88181710 Calculate projections (464.84373s) started
T02 << 1463063630.61590099 Calculate projections (467.57781s) stopped
T02 << 1463063630.61623907 LCAO eigensolver (11287.12879s) stopped
T02 >> 1463063632.05422211 Density (2603.08870s) started
T02 >> 1463063632.05423689 Pseudo density (2148.12062s) started
T02 >> 1463063632.05652499 Calculate density matrix (1959.49125s) started
T02 << 1463063646.06646895 Calculate density matrix (1973.50119s) stopped
T02 >> 1463063646.06652689 Construct density (185.83620s) started
T02 << 1463063647.40855908 Construct density (187.17823s) stopped
T02 >> 1463063647.42423105 Symmetrize density (0.01189s) started
T02 << 1463063647.42428589 Symmetrize density (0.01195s) stopped
T02 << 1463063647.42652512 Pseudo density (2163.49291s) stopped
T02 >> 1463063647.42660499 Atomic density matrices (399.47733s) started
T02 << 1463063650.33233190 Atomic density matrices (402.38306s) stopped
T02 >> 1463063650.33236408 Multipole moments (1.36277s) started
T02 << 1463063650.34402704 Multipole moments (1.37443s) stopped
T02 >> 1463063650.34405088 Normalize (0.89456s) started
T02 << 1463063650.35019898 Normalize (0.90070s) stopped
T02 >> 1463063650.35024190 Mix (53.22295s) started
T02 << 1463063650.73113704 Mix (53.60384s) stopped
T02 << 1463063650.73118305 Density (2621.76566s) stopped
T02 >> 1463063650.73120594 Hamiltonian (6445.10063s) started
T02 >> 1463063650.73122001 vbar (3.46563s) started
T02 << 1463063650.75637102 vbar (3.49078s) stopped
T02 >> 1463063650.75652909 XC 3D grid (3854.55125s) started
T02 >> 1463063651.20994496 van der Waals (3729.57991s) started
T02 >> 1463063651.31863403 semilocal (751.92717s) started
T02 << 1463063656.78398609 semilocal (757.39252s) stopped
T02 >> 1463063656.85003996 redistribute (377.80963s) started
T02 << 1463063657.75753403 redistribute (378.71713s) stopped
T02 >> 1463063657.75757599 libvdwxc nonlocal (2575.15269s) started
T02 << 1463063676.16643190 libvdwxc nonlocal (2593.56154s) stopped
T02 >> 1463063676.16649604 redistribute (378.71716s) started
T02 << 1463063677.94169903 redistribute (380.49236s) stopped
T02 << 1463063677.94296908 van der Waals (3756.31294s) stopped
T02 << 1463063678.35827994 XC 3D grid (3882.15300s) stopped
T02 >> 1463063678.35832095 Poisson (787.07814s) started
T02 << 1463063682.68924189 Poisson (791.40906s) stopped
T02 >> 1463063682.68933105 Hartree integrate/restrict (51.69087s) started
T02 << 1463063682.72550511 Hartree integrate/restrict (51.72704s) stopped
T02 >> 1463063682.72556090 Hartree integrate/restrict (51.72708s) started
T02 << 1463063683.06672502 Hartree integrate/restrict (52.06824s) stopped
T02 >> 1463063683.06680298 Atomic (1035.82928s) started
T02 >> 1463063683.06929207 XC Correction (0.00495s) started
T02 << 1463063683.06931090 XC Correction (0.00497s) stopped
T02 << 1463063692.64594889 Atomic (1045.40843s) stopped
T02 >> 1463063692.64605188 Communicate (712.44794s) started
T02 << 1463063699.03895497 Communicate (718.84084s) stopped
T02 << 1463063699.03899002 Hamiltonian (6493.40841s) stopped
T02 >> 1463063699.03901410 LCAO eigensolver (11287.12881s) started
T02 >> 1463063699.03902602 Potential matrix (243.31321s) started
T02 << 1463063700.47764206 Potential matrix (244.75182s) stopped
T02 >> 1463063700.47771001 DistributedAtomicCorrection (127.19074s) started
T02 << 1463063701.26560402 DistributedAtomicCorrection (127.97863s) stopped
T02 >> 1463063701.26569200 Distribute overlap matrix (1141.66227s) started
T02 >> 1463063701.26571608 blocked summation (793.31811s) started
T02 << 1463063706.47041512 blocked summation (798.52281s) stopped
T02 >> 1463063706.47968793 Scalapack redistribute (346.69779s) started
T02 << 1463063708.51188588 Scalapack redistribute (348.72999s) stopped
T02 << 1463063708.51197100 Distribute overlap matrix (1148.90855s) stopped
T02 >> 1463063708.51644802 Blacs Orbital Layouts (9306.56928s) started
T02 >> 1463063708.52433491 General diagonalize (9255.01780s) started
T02 << 1463063763.34845996 General diagonalize (9309.84192s) stopped
T02 >> 1463063763.34850192 Redistribute coefs (0.73890s) started
T02 << 1463063763.35313797 Redistribute coefs (0.74354s) stopped
T02 >> 1463063763.35317707 Send coefs to domains (49.36469s) started
T02 << 1463063763.76846004 Send coefs to domains (49.77997s) stopped
T02 << 1463063763.76868010 Blacs Orbital Layouts (9361.82152s) stopped
T02 >> 1463063763.76871109 Calculate projections (467.57786s) started
T02 << 1463063766.51041198 Calculate projections (470.31956s) stopped
T02 << 1463063766.51058602 LCAO eigensolver (11354.60038s) stopped
T02 << 1463063767.93886399 SCF-cycle (20711.05144s) stopped
T02 >> 1463063772.06313205 Force calculation (2483.51032s) started
T02 >> 1463063772.06321311 LCAO forces (2003.72606s) started
T02 >> 1463063772.06358194 Initial (0.00067s) started
T02 << 1463063772.06359196 Initial (0.00068s) stopped
T02 >> 1463063772.07043409 Get density matrix (1072.77644s) started
T02 << 1463063781.24362612 Get density matrix (1081.94963s) stopped
T02 >> 1463063781.24369502 Potential (282.02151s) started
T02 << 1463063790.98542809 Potential (291.76324s) stopped
T02 >> 1463063790.98548007 Get density matrix (1081.94969s) started
T02 << 1463063818.96252799 Get density matrix (1109.92674s) stopped
T02 >> 1463063818.96259594 Prepare TCI loop (68.16810s) started
T02 >> 1463063818.96316409 Get neighbors (62.37268s) started
T02 << 1463063820.97797298 Get neighbors (64.38749s) stopped
T02 >> 1463063820.97871709 broadcast dH (5.76246s) started
T02 << 1463063821.43694592 broadcast dH (6.22069s) stopped
T02 << 1463063821.43699002 Prepare TCI loop (70.64249s) stopped
T02 >> 1463063821.43700910 Not so complicated loop (185.51147s) started
T02 << 1463063827.68341708 Not so complicated loop (191.75788s) stopped
T02 >> 1463063827.80622005 Complicated loop (390.87900s) started
T02 << 1463063841.02576804 Complicated loop (404.09855s) stopped
T02 >> 1463063841.03904510 Wait for sum (0.00312s) started
T02 << 1463063841.03914809 Wait for sum (0.00323s) stopped
T02 << 1463063841.03916407 LCAO forces (2072.70201s) stopped
T02 << 1463063857.78363991 Force calculation (2569.23083s) stopped
T02 >> 1463063857.80170012 Initialization (3676.77639s) started
T02 << 1463063857.80189800 Initialization (3676.77659s) stopped
T02 >> 1463063857.80216694 Initialization (3676.77661s) started
T02 << 1463063857.80231404 Initialization (3676.77675s) stopped
T02 >> 1463063857.80245900 Initialization (3676.77677s) started
T02 << 1463063857.80260801 Initialization (3676.77692s) stopped
T02 >> 1463063878.17141294 Initialization (3676.77693s) started
T02 >> 1463063878.22876906 Basic WFS set positions (3.18703s) started
T02 >> 1463063878.22879004 Redistribute (0.01061s) started
T02 << 1463063878.22891688 Redistribute (0.01074s) stopped
T02 << 1463063878.35960007 Basic WFS set positions (3.31787s) stopped
T02 >> 1463063878.35963511 Basis functions set positions (61.64192s) started
T02 << 1463063880.54048109 Basis functions set positions (63.82276s) stopped
T02 >> 1463063880.54179311 TCI: Calculate S, T, P (569.82045s) started
T02 << 1463063901.14795709 TCI: Calculate S, T, P (590.42661s) stopped
T02 >> 1463063901.14805508 blocked summation (832.95366s) started
T02 << 1463063937.27517295 blocked summation (869.08078s) stopped
T02 >> 1463063937.28459692 Scalapack redistribute (145.71728s) started
T02 << 1463063940.14077306 Scalapack redistribute (148.57346s) stopped
T02 >> 1463063940.14176106 blocked summation (869.08081s) started
T02 << 1463063941.11199093 blocked summation (870.05104s) stopped
T02 >> 1463063941.12098503 Scalapack redistribute (148.57352s) started
T02 << 1463063941.58406091 Scalapack redistribute (149.03659s) stopped
T02 >> 1463063941.58569288 Redistribute (0.04123s) started
T02 << 1463063941.58641410 Redistribute (0.04196s) stopped
T02 >> 1463063943.57066107 Redistribute (0.04197s) started
T02 << 1463063943.57122588 Redistribute (0.04254s) stopped
T02 >> 1463063943.58518791 LCAO WFS Initialize (2001.91504s) started
T02 >> 1463063943.58524990 Density initialize from wavefunctions (422.76825s) started
T02 >> 1463063943.59079194 Calculate density matrix (291.71956s) started
T02 << 1463063953.47933507 Calculate density matrix (301.60810s) stopped
T02 >> 1463063953.47939610 Construct density (38.74097s) started
T02 << 1463063954.81504107 Construct density (40.07661s) stopped
T02 >> 1463063954.82907701 Symmetrize density (0.00240s) started
T02 << 1463063954.82913303 Symmetrize density (0.00246s) stopped
T02 << 1463063958.01469898 Density initialize from wavefunctions (437.19770s) stopped
T02 >> 1463063958.01498604 Hamiltonian (1578.16104s) started
T02 >> 1463063958.01500511 vbar (0.73446s) started
T02 << 1463063958.03776193 vbar (0.75722s) stopped
T02 >> 1463063958.03793192 XC 3D grid (830.55972s) started
T02 >> 1463063958.49925089 van der Waals (804.04376s) started
T02 >> 1463063958.60702205 semilocal (163.80489s) started
T02 << 1463063964.07152891 semilocal (169.26939s) stopped
T02 >> 1463063964.13722992 redistribute (79.28906s) started
T02 << 1463063965.06477809 redistribute (80.21660s) stopped
T02 >> 1463063965.06482005 libvdwxc nonlocal (555.65628s) started
T02 << 1463063983.34904289 libvdwxc nonlocal (573.94051s) stopped
T02 >> 1463063983.34910703 redistribute (80.21664s) started
T02 << 1463063985.41158199 redistribute (82.27911s) stopped
T02 << 1463063985.41302109 van der Waals (830.95753s) stopped
T02 << 1463063985.82192802 XC 3D grid (858.34372s) stopped
T02 >> 1463063985.82196808 Poisson (328.26190s) started
T02 << 1463063995.32082200 Poisson (337.76076s) stopped
T02 >> 1463063995.32093000 Hartree integrate/restrict (11.45895s) started
T02 << 1463063995.36003804 Hartree integrate/restrict (11.49805s) stopped
T02 >> 1463063995.36010504 Hartree integrate/restrict (11.49810s) started
T02 << 1463063995.72741389 Hartree integrate/restrict (11.86541s) stopped
T02 >> 1463063995.72749591 Atomic (251.83638s) started
T02 >> 1463063995.73058796 XC Correction (0.00113s) started
T02 << 1463063995.73061109 XC Correction (0.00115s) stopped
T02 << 1463064006.29393411 Atomic (262.40281s) stopped
T02 >> 1463064006.29407597 Communicate (155.27710s) started
T02 << 1463064012.96984696 Communicate (161.95287s) stopped
T02 << 1463064012.96987700 Hamiltonian (1633.11593s) stopped
T02 << 1463064012.96989012 LCAO WFS Initialize (2071.29975s) stopped
T02 << 1463064012.98200202 Initialization (3811.58752s) stopped
T02 >> 1463064013.00911307 SCF-cycle (20711.05147s) started
T02 >> 1463064013.00915504 LCAO eigensolver (11354.60040s) started
T02 >> 1463064013.00916791 Potential matrix (244.75186s) started
T02 << 1463064014.44976497 Potential matrix (246.19246s) stopped
T02 >> 1463064014.44983602 DistributedAtomicCorrection (127.97867s) started
T02 << 1463064015.23349094 DistributedAtomicCorrection (128.76232s) stopped
T02 >> 1463064015.23353696 Distribute overlap matrix (1148.90856s) started
T02 >> 1463064015.23358011 blocked summation (798.52284s) started
T02 << 1463064020.51557112 blocked summation (803.80484s) stopped
T02 >> 1463064020.52514505 Scalapack redistribute (348.73005s) started
T02 << 1463064022.30293202 Scalapack redistribute (350.50784s) stopped
T02 << 1463064022.30303192 Distribute overlap matrix (1155.97805s) stopped
T02 >> 1463064022.30706692 Blacs Orbital Layouts (9361.82154s) started
T02 >> 1463064022.31546903 General diagonalize (9309.84196s) started
T02 << 1463064075.21569300 General diagonalize (9362.74218s) stopped
T02 >> 1463064075.21573710 Redistribute coefs (0.74357s) started
T02 << 1463064075.22082901 Redistribute coefs (0.74866s) stopped
T02 >> 1463064075.22086906 Send coefs to domains (49.78001s) started
T02 << 1463064075.36771798 Send coefs to domains (49.92686s) stopped
T02 << 1463064075.36806393 Blacs Orbital Layouts (9414.88253s) stopped
T02 >> 1463064075.36809206 Calculate projections (470.31961s) started
T02 << 1463064078.10474992 Calculate projections (473.05627s) stopped
T02 << 1463064078.10512090 LCAO eigensolver (11419.69637s) stopped
T02 >> 1463064079.51546311 Density (2621.76568s) started
T02 >> 1463064079.51547694 Pseudo density (2163.49297s) started
T02 >> 1463064079.51730609 Calculate density matrix (1973.50124s) started
T02 << 1463064094.50439906 Calculate density matrix (1988.48833s) stopped
T02 >> 1463064094.50445008 Construct density (187.17829s) started
T02 << 1463064095.84408998 Construct density (188.51793s) stopped
T02 >> 1463064095.86032104 Symmetrize density (0.01196s) started
T02 << 1463064095.86037707 Symmetrize density (0.01202s) stopped
T02 << 1463064095.86225200 Pseudo density (2179.83975s) stopped
T02 >> 1463064095.86230993 Atomic density matrices (402.38308s) started
T02 << 1463064098.78290009 Atomic density matrices (405.30367s) stopped
T02 >> 1463064098.78293204 Multipole moments (1.37445s) started
T02 << 1463064098.79416990 Multipole moments (1.38569s) stopped
T02 >> 1463064098.79419398 Normalize (0.90073s) started
T02 << 1463064098.80008006 Normalize (0.90662s) stopped
T02 >> 1463064098.80013895 Mix (53.60389s) started
T02 << 1463064099.12956309 Mix (53.93331s) stopped
T02 << 1463064099.12962890 Density (2641.37984s) stopped
T02 >> 1463064099.12965608 Hamiltonian (6493.40842s) started
T02 >> 1463064099.12966990 vbar (3.49087s) started
T02 << 1463064099.14743304 vbar (3.50863s) stopped
T02 >> 1463064099.14749908 XC 3D grid (3882.15303s) started
T02 >> 1463064099.60700202 van der Waals (3756.31298s) started
T02 >> 1463064099.71257091 semilocal (757.39257s) started
T02 << 1463064105.14974499 semilocal (762.82974s) stopped
T02 >> 1463064105.22021008 redistribute (380.49240s) started
T02 << 1463064106.21740389 redistribute (381.48959s) stopped
T02 >> 1463064106.21744609 libvdwxc nonlocal (2593.56159s) started
T02 << 1463064124.26049209 libvdwxc nonlocal (2611.60464s) stopped
T02 >> 1463064124.26056004 redistribute (381.48962s) started
T02 << 1463064126.26618004 redistribute (383.49524s) stopped
T02 << 1463064126.26743603 van der Waals (3782.97341s) stopped
T02 << 1463064126.67748690 XC 3D grid (3909.68302s) stopped
T02 >> 1463064126.67753005 Poisson (791.40913s) started
T02 << 1463064131.07359791 Poisson (795.80520s) stopped
T02 >> 1463064131.07367802 Hartree integrate/restrict (52.06828s) started
T02 << 1463064131.11688900 Hartree integrate/restrict (52.11149s) stopped
T02 >> 1463064131.11693692 Hartree integrate/restrict (52.11152s) started
T02 << 1463064131.43940902 Hartree integrate/restrict (52.43399s) stopped
T02 >> 1463064131.43949509 Atomic (1045.40845s) started
T02 >> 1463064131.44261503 XC Correction (0.00499s) started
T02 << 1463064131.44264698 XC Correction (0.00502s) stopped
T02 << 1463064141.99096298 Atomic (1055.95992s) stopped
T02 >> 1463064141.99107790 Communicate (718.84087s) started
T02 << 1463064148.63336611 Communicate (725.48315s) stopped
T02 << 1463064148.63339210 Hamiltonian (6542.91216s) stopped
T02 >> 1463064148.63341498 LCAO eigensolver (11419.69639s) started
T02 >> 1463064148.63342810 Potential matrix (246.19250s) started
T02 << 1463064150.08060694 Potential matrix (247.63968s) stopped
T02 >> 1463064150.08071303 DistributedAtomicCorrection (128.76236s) started
T02 << 1463064150.85368299 DistributedAtomicCorrection (129.53533s) stopped
T02 >> 1463064150.85373497 Distribute overlap matrix (1155.97806s) started
T02 >> 1463064150.85378599 blocked summation (803.80487s) started
T02 << 1463064156.21161795 blocked summation (809.16270s) stopped
T02 >> 1463064156.22090292 Scalapack redistribute (350.50789s) started
T02 << 1463064157.95938802 Scalapack redistribute (352.24638s) stopped
T02 << 1463064157.95953298 Distribute overlap matrix (1163.08386s) stopped
T02 >> 1463064157.96414089 Blacs Orbital Layouts (9414.88255s) started
T02 >> 1463064157.97264695 General diagonalize (9362.74222s) started
T02 << 1463064213.44476795 General diagonalize (9418.21434s) stopped
T02 >> 1463064213.44481397 Redistribute coefs (0.74869s) started
T02 << 1463064213.44971800 Redistribute coefs (0.75359s) stopped
T02 >> 1463064213.44975805 Send coefs to domains (49.92690s) started
T02 << 1463064213.58837891 Send coefs to domains (50.06552s) stopped
T02 << 1463064213.58890796 Blacs Orbital Layouts (9470.50732s) stopped
T02 >> 1463064213.58893991 Calculate projections (473.05632s) started
T02 << 1463064216.32017994 Calculate projections (475.78756s) stopped
T02 << 1463064216.32059002 LCAO eigensolver (11487.38356s) stopped
T02 >> 1463064217.73907399 Density (2641.37985s) started
T02 >> 1463064217.73908901 Pseudo density (2179.83979s) started
T02 >> 1463064217.74113011 Calculate density matrix (1988.48837s) started
T02 << 1463064231.94319105 Calculate density matrix (2002.69043s) stopped
T02 >> 1463064231.94325209 Construct density (188.51798s) started
T02 << 1463064233.28638196 Construct density (189.86111s) stopped
T02 >> 1463064233.30116010 Symmetrize density (0.01204s) started
T02 << 1463064233.30121493 Symmetrize density (0.01209s) stopped
T02 << 1463064233.30315590 Pseudo density (2195.40386s) stopped
T02 >> 1463064233.30320692 Atomic density matrices (405.30369s) started
T02 << 1463064236.20262098 Atomic density matrices (408.20311s) stopped
T02 >> 1463064236.20267200 Multipole moments (1.38570s) started
T02 << 1463064236.21383691 Multipole moments (1.39687s) stopped
T02 >> 1463064236.21386099 Normalize (0.90666s) started
T02 << 1463064236.21970296 Normalize (0.91250s) stopped
T02 >> 1463064236.21977401 Mix (53.93337s) started
T02 << 1463064236.59398198 Mix (54.30758s) stopped
T02 << 1463064236.59406996 Density (2660.23485s) stopped
T02 >> 1463064236.59410906 Hamiltonian (6542.91217s) started
T02 >> 1463064236.59412789 vbar (3.50866s) started
T02 << 1463064236.61705089 vbar (3.53159s) stopped
T02 >> 1463064236.61715198 XC 3D grid (3909.68305s) started
T02 >> 1463064237.09457898 van der Waals (3782.97345s) started
T02 >> 1463064237.19839001 semilocal (762.82983s) started
T02 << 1463064242.57806706 semilocal (768.20951s) stopped
T02 >> 1463064242.64803004 redistribute (383.49528s) started
T02 << 1463064243.63475204 redistribute (384.48201s) stopped
T02 >> 1463064243.63479400 libvdwxc nonlocal (2611.60469s) started
T02 << 1463064261.81701708 libvdwxc nonlocal (2629.78691s) stopped
T02 >> 1463064261.81708097 redistribute (384.48204s) started
T02 << 1463064263.70324802 redistribute (386.36820s) stopped
T02 << 1463064263.70461607 van der Waals (3809.58349s) stopped
T02 << 1463064264.11973596 XC 3D grid (3937.18563s) stopped
T02 >> 1463064264.11977696 Poisson (795.80525s) started
T02 << 1463064268.47769594 Poisson (800.16317s) stopped
T02 >> 1463064268.47776198 Hartree integrate/restrict (52.43403s) started
T02 << 1463064268.51485205 Hartree integrate/restrict (52.47112s) stopped
T02 >> 1463064268.51491904 Hartree integrate/restrict (52.47116s) started
T02 << 1463064268.85334206 Hartree integrate/restrict (52.80958s) stopped
T02 >> 1463064268.85341501 Atomic (1055.95995s) started
T02 >> 1463064268.85584593 XC Correction (0.00504s) started
T02 << 1463064268.85587096 XC Correction (0.00506s) stopped
T02 << 1463064279.23047900 Atomic (1066.33701s) stopped
T02 >> 1463064279.23055696 Communicate (725.48317s) started
T02 << 1463064285.91840410 Communicate (732.17102s) stopped
T02 << 1463064285.91843796 Hamiltonian (6592.23650s) stopped
T02 >> 1463064285.91846204 LCAO eigensolver (11487.38358s) started
T02 >> 1463064285.91847396 Potential matrix (247.63974s) started
T02 << 1463064287.36377597 Potential matrix (249.08504s) stopped
T02 >> 1463064287.36384392 DistributedAtomicCorrection (129.53537s) started
T02 << 1463064288.14451694 DistributedAtomicCorrection (130.31605s) stopped
T02 >> 1463064288.14456201 Distribute overlap matrix (1163.08388s) started
T02 >> 1463064288.14460707 blocked summation (809.16274s) started
T02 << 1463064293.50256300 blocked summation (814.52070s) stopped
T02 >> 1463064293.51179504 Scalapack redistribute (352.24645s) started
T02 << 1463064295.24877095 Scalapack redistribute (353.98343s) stopped
T02 << 1463064295.24886799 Distribute overlap matrix (1170.18818s) stopped
T02 >> 1463064295.25305200 Blacs Orbital Layouts (9470.50734s) started
T02 >> 1463064295.26138997 General diagonalize (9418.21438s) started
T02 << 1463064351.12961292 General diagonalize (9474.08260s) stopped
T02 >> 1463064351.12965488 Redistribute coefs (0.75362s) started
T02 << 1463064351.13434100 Redistribute coefs (0.75831s) stopped
T02 >> 1463064351.13438106 Send coefs to domains (50.06555s) started
T02 << 1463064351.32486796 Send coefs to domains (50.25604s) stopped
T02 << 1463064351.32521391 Blacs Orbital Layouts (9526.57950s) stopped
T02 >> 1463064351.32524300 Calculate projections (475.78761s) started
T02 << 1463064354.05685902 Calculate projections (478.51923s) stopped
T02 << 1463064354.05718899 LCAO eigensolver (11555.52231s) stopped
T02 >> 1463064355.47144604 Density (2660.23487s) started
T02 >> 1463064355.47146010 Pseudo density (2195.40390s) started
T02 >> 1463064355.47360611 Calculate density matrix (2002.69048s) started
T02 << 1463064369.48536110 Calculate density matrix (2016.70223s) stopped
T02 >> 1463064369.48541999 Construct density (189.86115s) started
T02 << 1463064370.82535195 Construct density (191.20109s) stopped
T02 >> 1463064370.84150505 Symmetrize density (0.01211s) started
T02 << 1463064370.84156203 Symmetrize density (0.01217s) stopped
T02 << 1463064370.84349108 Pseudo density (2210.77593s) stopped
T02 >> 1463064370.84354305 Atomic density matrices (408.20315s) started
T02 << 1463064373.71723199 Atomic density matrices (411.07684s) stopped
T02 >> 1463064373.71726489 Multipole moments (1.39688s) started
T02 << 1463064373.73024988 Multipole moments (1.40987s) stopped
T02 >> 1463064373.73027301 Normalize (0.91256s) started
T02 << 1463064373.73607302 Normalize (0.91836s) stopped
T02 >> 1463064373.73615694 Mix (54.30767s) started
T02 << 1463064374.13306093 Mix (54.70457s) stopped
T02 << 1463064374.13311791 Density (2678.89654s) stopped
T02 >> 1463064374.13314605 Hamiltonian (6592.23652s) started
T02 >> 1463064374.13316107 vbar (3.53164s) started
T02 << 1463064374.15320611 vbar (3.55169s) stopped
T02 >> 1463064374.15337110 XC 3D grid (3937.18567s) started
T02 >> 1463064374.61638594 van der Waals (3809.58355s) started
T02 >> 1463064374.71931911 semilocal (768.20959s) started
T02 << 1463064380.07997608 semilocal (773.57024s) stopped
T02 >> 1463064380.15149403 redistribute (386.36826s) started
T02 << 1463064381.19795394 redistribute (387.41472s) stopped
T02 >> 1463064381.19799495 libvdwxc nonlocal (2629.78696s) started
T02 << 1463064399.56059408 libvdwxc nonlocal (2648.14956s) stopped
T02 >> 1463064399.56066394 redistribute (387.41475s) started
T02 << 1463064401.33723807 redistribute (389.19132s) stopped
T02 << 1463064401.33835506 van der Waals (3836.30552s) stopped
T02 << 1463064401.74690795 XC 3D grid (3964.77920s) stopped
T02 >> 1463064401.74694896 Poisson (800.16321s) started
T02 << 1463064406.12688899 Poisson (804.54315s) stopped
T02 >> 1463064406.12698793 Hartree integrate/restrict (52.80962s) started
T02 << 1463064406.16305900 Hartree integrate/restrict (52.84569s) stopped
T02 >> 1463064406.16311193 Hartree integrate/restrict (52.84572s) started
T02 << 1463064406.50159502 Hartree integrate/restrict (53.18420s) stopped
T02 >> 1463064406.50167894 Atomic (1066.33703s) started
T02 >> 1463064406.50398302 XC Correction (0.00507s) started
T02 << 1463064406.50400090 XC Correction (0.00509s) stopped
T02 << 1463064416.45152497 Atomic (1076.28688s) stopped
T02 >> 1463064416.45160198 Communicate (732.17104s) started
T02 << 1463064422.74424911 Communicate (738.46369s) stopped
T02 << 1463064422.74428201 Hamiltonian (6640.84765s) stopped
T02 >> 1463064422.74430609 LCAO eigensolver (11555.52233s) started
T02 >> 1463064422.74431801 Potential matrix (249.08508s) started
T02 << 1463064424.19295192 Potential matrix (250.53372s) stopped
T02 >> 1463064424.19302011 DistributedAtomicCorrection (130.31608s) started
T02 << 1463064424.97606897 DistributedAtomicCorrection (131.09913s) stopped
T02 >> 1463064424.97611308 Distribute overlap matrix (1170.18819s) started
T02 >> 1463064424.97615600 blocked summation (814.52073s) started
T02 << 1463064430.32731295 blocked summation (819.87189s) stopped
T02 >> 1463064430.33717299 Scalapack redistribute (353.98349s) started
T02 << 1463064432.13609099 Scalapack redistribute (355.78241s) stopped
T02 << 1463064432.13618207 Distribute overlap matrix (1177.34826s) stopped
T02 >> 1463064432.14058208 Blacs Orbital Layouts (9526.57952s) started
T02 >> 1463064432.14895797 General diagonalize (9474.08264s) started
T02 << 1463064487.29576111 General diagonalize (9529.22944s) stopped
T02 >> 1463064487.29580402 Redistribute coefs (0.75834s) started
T02 << 1463064487.30075097 Redistribute coefs (0.76329s) stopped
T02 >> 1463064487.30079007 Send coefs to domains (50.25608s) started
T02 << 1463064487.40875506 Send coefs to domains (50.36404s) stopped
T02 << 1463064487.40920305 Blacs Orbital Layouts (9581.84814s) stopped
T02 >> 1463064487.40923405 Calculate projections (478.51927s) started
T02 << 1463064490.13793802 Calculate projections (481.24798s) stopped
T02 << 1463064490.13812304 LCAO eigensolver (11622.91614s) stopped
T02 >> 1463064491.57909608 Density (2678.89655s) started
T02 >> 1463064491.57911205 Pseudo density (2210.77597s) started
T02 >> 1463064491.58085990 Calculate density matrix (2016.70228s) started
T02 << 1463064505.63396502 Calculate density matrix (2030.75538s) stopped
T02 >> 1463064505.63406301 Construct density (191.20114s) started
T02 << 1463064506.96712303 Construct density (192.53420s) stopped
T02 >> 1463064506.98294902 Symmetrize density (0.01218s) started
T02 << 1463064506.98300505 Symmetrize density (0.01224s) stopped
T02 << 1463064506.98494005 Pseudo density (2226.18180s) stopped
T02 >> 1463064506.98499489 Atomic density matrices (411.07687s) started
T02 << 1463064509.80150390 Atomic density matrices (413.89338s) stopped
T02 >> 1463064509.80153608 Multipole moments (1.40989s) started
T02 << 1463064509.81276393 Multipole moments (1.42111s) stopped
T02 >> 1463064509.81278706 Normalize (0.91842s) started
T02 << 1463064509.81859803 Normalize (0.92423s) stopped
T02 >> 1463064509.81865597 Mix (54.70463s) started
T02 << 1463064510.25415206 Mix (55.14012s) stopped
T02 << 1463064510.25420690 Density (2697.57166s) stopped
T02 >> 1463064510.25423288 Hamiltonian (6640.84766s) started
T02 >> 1463064510.25424600 vbar (3.55178s) started
T02 << 1463064510.27120709 vbar (3.56874s) stopped
T02 >> 1463064510.27132201 XC 3D grid (3964.77923s) started
T02 >> 1463064510.76709795 van der Waals (3836.30557s) started
T02 >> 1463064510.87015891 semilocal (773.57034s) started
T02 << 1463064516.30694103 semilocal (779.00713s) stopped
T02 >> 1463064516.37541890 redistribute (389.19138s) started
T02 << 1463064517.28570199 redistribute (390.10166s) stopped
T02 >> 1463064517.28574300 libvdwxc nonlocal (2648.14962s) started
T02 << 1463064535.93389392 libvdwxc nonlocal (2666.79777s) stopped
T02 >> 1463064535.93396211 redistribute (390.10169s) started
T02 << 1463064537.82933903 redistribute (391.99707s) stopped
T02 << 1463064537.83065796 van der Waals (3863.36913s) stopped
T02 << 1463064538.25850391 XC 3D grid (3992.76642s) stopped
T02 >> 1463064538.25854611 Poisson (804.54323s) started
T02 << 1463064542.64795709 Poisson (808.93264s) stopped
T02 >> 1463064542.64804697 Hartree integrate/restrict (53.18425s) started
T02 << 1463064542.68346000 Hartree integrate/restrict (53.21966s) stopped
T02 >> 1463064542.68352008 Hartree integrate/restrict (53.21970s) started
T02 << 1463064543.01691890 Hartree integrate/restrict (53.55310s) stopped
T02 >> 1463064543.01698995 Atomic (1076.28690s) started
T02 >> 1463064543.01928902 XC Correction (0.00510s) started
T02 << 1463064543.01930594 XC Correction (0.00512s) stopped
T02 << 1463064552.68512988 Atomic (1085.95504s) stopped
T02 >> 1463064552.68523097 Communicate (738.46371s) started
T02 << 1463064558.87365890 Communicate (744.65214s) stopped
T02 << 1463064558.87368703 Hamiltonian (6689.46712s) stopped
T02 >> 1463064558.87370896 LCAO eigensolver (11622.91616s) started
T02 >> 1463064558.87372088 Potential matrix (250.53375s) started
T02 << 1463064560.32264090 Potential matrix (251.98267s) stopped
T02 >> 1463064560.32270908 DistributedAtomicCorrection (131.09917s) started
T02 << 1463064561.10901403 DistributedAtomicCorrection (131.88547s) stopped
T02 >> 1463064561.10905790 Distribute overlap matrix (1177.34828s) started
T02 >> 1463064561.10910010 blocked summation (819.87192s) started
T02 << 1463064566.49158406 blocked summation (825.25440s) stopped
T02 >> 1463064566.50089312 Scalapack redistribute (355.78247s) started
T02 << 1463064568.19400811 Scalapack redistribute (357.47558s) stopped
T02 << 1463064568.19407892 Distribute overlap matrix (1184.43330s) stopped
T02 >> 1463064568.19793797 Blacs Orbital Layouts (9581.84816s) started
T02 >> 1463064568.20629096 General diagonalize (9529.22948s) started
T02 << 1463064624.17544007 General diagonalize (9585.19862s) stopped
T02 >> 1463064624.17548490 Redistribute coefs (0.76332s) started
T02 << 1463064624.18009806 Redistribute coefs (0.76793s) stopped
T02 >> 1463064624.18013692 Send coefs to domains (50.36410s) started
T02 << 1463064624.26518011 Send coefs to domains (50.44915s) stopped
T02 << 1463064624.26555610 Blacs Orbital Layouts (9637.91578s) stopped
T02 >> 1463064624.26558304 Calculate projections (481.24803s) started
T02 << 1463064626.99534512 Calculate projections (483.97779s) stopped
T02 << 1463064626.99552488 LCAO eigensolver (11691.03798s) stopped
T02 << 1463064628.40518093 SCF-cycle (21326.44753s) stopped
T02 >> 1463064632.58983803 Force calculation (2569.23085s) started
T02 >> 1463064632.58991504 LCAO forces (2072.70203s) started
T02 >> 1463064632.59027505 Initial (0.00070s) started
T02 << 1463064632.59028602 Initial (0.00071s) stopped
T02 >> 1463064632.59717011 Get density matrix (1109.92677s) started
T02 << 1463064641.77354908 Get density matrix (1119.10315s) stopped
T02 >> 1463064641.77359104 Potential (291.76328s) started
T02 << 1463064651.44564390 Potential (301.43533s) stopped
T02 >> 1463064651.44569707 Get density matrix (1119.10319s) started
T02 << 1463064679.19446492 Get density matrix (1146.85195s) stopped
T02 >> 1463064679.19452310 Prepare TCI loop (70.64250s) started
T02 >> 1463064679.19506097 Get neighbors (64.38754s) started
T02 << 1463064681.20399308 Get neighbors (66.39647s) stopped
T02 >> 1463064681.20444298 broadcast dH (6.22071s) started
T02 << 1463064681.86681008 broadcast dH (6.88308s) stopped
T02 << 1463064681.86685205 Prepare TCI loop (73.31483s) stopped
T02 >> 1463064681.86687112 Not so complicated loop (191.75791s) started
T02 << 1463064688.10211706 Not so complicated loop (197.99316s) stopped
T02 >> 1463064688.22525597 Complicated loop (404.09859s) started
T02 << 1463064701.42575002 Complicated loop (417.29909s) stopped
T02 >> 1463064701.43528700 Wait for sum (0.00324s) started
T02 << 1463064701.43536997 Wait for sum (0.00333s) stopped
T02 << 1463064701.43538404 LCAO forces (2141.54750s) stopped
T02 << 1463064718.06002307 Force calculation (2654.70104s) stopped
T02 >> 1463064718.07806897 Initialization (3811.58754s) started
T02 << 1463064718.07826591 Initialization (3811.58774s) stopped
T02 >> 1463064718.07856894 Initialization (3811.58776s) started
T02 << 1463064718.07872295 Initialization (3811.58791s) stopped
T02 >> 1463064718.07886910 Initialization (3811.58792s) started
T02 << 1463064718.07901192 Initialization (3811.58807s) stopped
T02 >> 1463064738.43793392 Initialization (3811.58809s) started
T02 >> 1463064738.46773005 Basic WFS set positions (3.31789s) started
T02 >> 1463064738.46775389 Redistribute (0.01075s) started
T02 << 1463064738.46788907 Redistribute (0.01089s) stopped
T02 << 1463064738.60008788 Basic WFS set positions (3.45025s) stopped
T02 >> 1463064738.60012388 Basis functions set positions (63.82279s) started
T02 << 1463064740.90696812 Basis functions set positions (66.12964s) stopped
T02 >> 1463064740.90807009 TCI: Calculate S, T, P (590.42664s) started
T02 << 1463064761.36688995 TCI: Calculate S, T, P (610.88546s) stopped
T02 >> 1463064761.36699200 blocked summation (870.05108s) started
T02 << 1463064797.43933797 blocked summation (906.12342s) stopped
T02 >> 1463064797.44929695 Scalapack redistribute (149.03664s) started
T02 << 1463064800.48294306 Scalapack redistribute (152.07029s) stopped
T02 >> 1463064800.48396802 blocked summation (906.12346s) started
T02 << 1463064801.34398198 blocked summation (906.98347s) stopped
T02 >> 1463064801.35286808 Scalapack redistribute (152.07035s) started
T02 << 1463064801.67193699 Scalapack redistribute (152.38941s) stopped
T02 >> 1463064801.67387605 Redistribute (0.04255s) started
T02 << 1463064801.67460608 Redistribute (0.04328s) stopped
T02 >> 1463064803.41511703 Redistribute (0.04331s) started
T02 << 1463064803.41568589 Redistribute (0.04388s) stopped
T02 >> 1463064803.43082404 LCAO WFS Initialize (2071.29976s) started
T02 >> 1463064803.43088508 Density initialize from wavefunctions (437.19775s) started
T02 >> 1463064803.43686700 Calculate density matrix (301.60814s) started
T02 << 1463064813.31966496 Calculate density matrix (311.49094s) stopped
T02 >> 1463064813.31971693 Construct density (40.07666s) started
T02 << 1463064814.67318106 Construct density (41.43013s) stopped
T02 >> 1463064814.68840003 Symmetrize density (0.00247s) started
T02 << 1463064814.68845510 Symmetrize density (0.00253s) stopped
T02 << 1463064817.83052707 Density initialize from wavefunctions (451.59739s) stopped
T02 >> 1463064817.83078003 Hamiltonian (1633.11594s) started
T02 >> 1463064817.83079696 vbar (0.75732s) started
T02 << 1463064817.84681010 vbar (0.77333s) stopped
T02 >> 1463064817.84691405 XC 3D grid (858.34375s) started
T02 >> 1463064818.43199992 van der Waals (830.95758s) started
T02 >> 1463064818.53724408 semilocal (169.26947s) started
T02 << 1463064824.04468298 semilocal (174.77691s) stopped
T02 >> 1463064824.11695600 redistribute (82.27919s) started
T02 << 1463064825.01207399 redistribute (83.17431s) stopped
T02 >> 1463064825.01211596 libvdwxc nonlocal (573.94056s) started
T02 << 1463064843.52525592 libvdwxc nonlocal (592.45370s) stopped
T02 >> 1463064843.52529693 redistribute (83.17434s) started
T02 << 1463064845.40775895 redistribute (85.05680s) stopped
T02 << 1463064845.40904307 van der Waals (857.93462s) stopped
T02 << 1463064845.82073998 XC 3D grid (886.31757s) stopped
T02 >> 1463064845.82078099 Poisson (337.76084s) started
T02 << 1463064855.29119802 Poisson (347.23126s) stopped
T02 >> 1463064855.29127789 Hartree integrate/restrict (11.86544s) started
T02 << 1463064855.33428502 Hartree integrate/restrict (11.90845s) stopped
T02 >> 1463064855.33433509 Hartree integrate/restrict (11.90848s) started
T02 << 1463064855.67020702 Hartree integrate/restrict (12.24435s) stopped
T02 >> 1463064855.67030811 Atomic (262.40284s) started
T02 >> 1463064855.67412591 XC Correction (0.00117s) started
T02 << 1463064855.67414808 XC Correction (0.00119s) stopped
T02 << 1463064866.27552700 Atomic (273.00806s) stopped
T02 >> 1463064866.27573490 Communicate (161.95289s) started
T02 << 1463064873.76105094 Communicate (169.43821s) stopped
T02 << 1463064873.76108503 Hamiltonian (1689.04624s) stopped
T02 << 1463064873.76109791 LCAO WFS Initialize (2141.63004s) stopped
T02 << 1463064873.77387190 Initialization (3946.92402s) stopped
T02 >> 1463064873.80283594 SCF-cycle (21326.44755s) started
T02 >> 1463064873.80288696 LCAO eigensolver (11691.03800s) started
T02 >> 1463064873.80290103 Potential matrix (251.98271s) started
T02 << 1463064875.24426603 Potential matrix (253.42408s) stopped
T02 >> 1463064875.24435496 DistributedAtomicCorrection (131.88551s) started
T02 << 1463064876.02483797 DistributedAtomicCorrection (132.66599s) stopped
T02 >> 1463064876.02489090 Distribute overlap matrix (1184.43331s) started
T02 >> 1463064876.02494001 blocked summation (825.25444s) started
T02 << 1463064881.34908700 blocked summation (830.57859s) stopped
T02 >> 1463064881.35889006 Scalapack redistribute (357.47563s) started
T02 << 1463064883.16684508 Scalapack redistribute (359.28358s) stopped
T02 << 1463064883.16695189 Distribute overlap matrix (1191.57537s) stopped
T02 >> 1463064883.17142797 Blacs Orbital Layouts (9637.91579s) started
T02 >> 1463064883.17929196 General diagonalize (9585.19866s) started
T02 << 1463064940.57550597 General diagonalize (9642.59488s) stopped
T02 >> 1463064940.57556009 Redistribute coefs (0.76796s) started
T02 << 1463064940.58079600 Redistribute coefs (0.77320s) stopped
T02 >> 1463064940.58084512 Send coefs to domains (50.44918s) started
T02 << 1463064940.86444092 Send coefs to domains (50.73278s) stopped
T02 << 1463064940.86472511 Blacs Orbital Layouts (9695.60909s) stopped
T02 >> 1463064940.86475992 Calculate projections (483.97784s) started
T02 << 1463064943.59793591 Calculate projections (486.71102s) stopped
T02 << 1463064943.59833193 LCAO eigensolver (11760.83344s) stopped
T02 >> 1463064944.93750405 Density (2697.57168s) started
T02 >> 1463064944.93752003 Pseudo density (2226.18184s) started
T02 >> 1463064944.94050503 Calculate density matrix (2030.75545s) started
T02 << 1463064959.07177305 Calculate density matrix (2044.88672s) stopped
T02 >> 1463064959.07187510 Construct density (192.53425s) started
T02 << 1463064960.41226602 Construct density (193.87464s) stopped
T02 >> 1463064960.42885208 Symmetrize density (0.01226s) started
T02 << 1463064960.42892098 Symmetrize density (0.01233s) stopped
T02 << 1463064960.43121600 Pseudo density (2241.67554s) stopped
T02 >> 1463064960.43128109 Atomic density matrices (413.89340s) started
T02 << 1463064963.33650994 Atomic density matrices (416.79863s) stopped
T02 >> 1463064963.33654809 Multipole moments (1.42113s) started
T02 << 1463064963.34770203 Multipole moments (1.43228s) stopped
T02 >> 1463064963.34772611 Normalize (0.92428s) started
T02 << 1463064963.35388398 Normalize (0.93043s) stopped
T02 >> 1463064963.35393095 Mix (55.14017s) started
T02 << 1463064963.69115400 Mix (55.47740s) stopped
T02 << 1463064963.69121289 Density (2716.32539s) stopped
T02 >> 1463064963.69124293 Hamiltonian (6689.46713s) started
T02 >> 1463064963.69125891 vbar (3.56881s) started
T02 << 1463064963.72257304 vbar (3.60012s) stopped
T02 >> 1463064963.72267890 XC 3D grid (3992.76645s) started
T02 >> 1463064964.16429305 van der Waals (3863.36916s) started
T02 >> 1463064964.27144694 semilocal (779.00723s) started
T02 << 1463064969.71521497 semilocal (784.45100s) stopped
T02 >> 1463064969.78544497 redistribute (391.99712s) started
T02 << 1463064970.69290400 redistribute (392.90458s) stopped
T02 >> 1463064970.69295311 libvdwxc nonlocal (2666.79782s) started
T02 << 1463064989.17463493 libvdwxc nonlocal (2685.27950s) stopped
T02 >> 1463064989.17472696 redistribute (392.90461s) started
T02 << 1463064990.78844094 redistribute (394.51833s) stopped
T02 << 1463064990.78997493 van der Waals (3889.99485s) stopped
T02 << 1463064991.19815803 XC 3D grid (4020.24193s) stopped
T02 >> 1463064991.19822598 Poisson (808.93271s) started
T02 << 1463064995.54844499 Poisson (813.28293s) stopped
T02 >> 1463064995.54855800 Hartree integrate/restrict (53.55313s) started
T02 << 1463064995.58617401 Hartree integrate/restrict (53.59075s) stopped
T02 >> 1463064995.58623409 Hartree integrate/restrict (53.59079s) started
T02 << 1463064995.91838002 Hartree integrate/restrict (53.92293s) stopped
T02 >> 1463064995.91846704 Atomic (1085.95507s) started
T02 >> 1463064995.92116904 XC Correction (0.00513s) started
T02 << 1463064995.92118812 XC Correction (0.00515s) stopped
T02 << 1463065006.47819090 Atomic (1096.51479s) stopped
T02 >> 1463065006.47828197 Communicate (744.65216s) started
T02 << 1463065014.04229593 Communicate (752.21617s) stopped
T02 << 1463065014.04233003 Hamiltonian (6739.81822s) stopped
T02 >> 1463065014.04235291 LCAO eigensolver (11760.83346s) started
T02 >> 1463065014.04236507 Potential matrix (253.42413s) started
T02 << 1463065015.49499607 Potential matrix (254.87676s) stopped
T02 >> 1463065015.49506497 DistributedAtomicCorrection (132.66603s) started
T02 << 1463065016.26982594 DistributedAtomicCorrection (133.44079s) stopped
T02 >> 1463065016.26987100 Distribute overlap matrix (1191.57538s) started
T02 >> 1463065016.26991391 blocked summation (830.57862s) started
T02 << 1463065021.61219692 blocked summation (835.92091s) stopped
T02 >> 1463065021.62159395 Scalapack redistribute (359.28364s) started
T02 << 1463065023.51781988 Scalapack redistribute (361.17986s) stopped
T02 << 1463065023.51794195 Distribute overlap matrix (1198.82345s) stopped
T02 >> 1463065023.52322292 Blacs Orbital Layouts (9695.60911s) started
T02 >> 1463065023.53133988 General diagonalize (9642.59492s) started
T02 << 1463065079.47461104 General diagonalize (9698.53819s) stopped
T02 >> 1463065079.47466898 Redistribute coefs (0.77323s) started
T02 << 1463065079.48030591 Redistribute coefs (0.77887s) stopped
T02 >> 1463065079.48036003 Send coefs to domains (50.73286s) started
T02 << 1463065079.60225391 Send coefs to domains (50.85475s) stopped
T02 << 1463065079.60251307 Blacs Orbital Layouts (9751.68840s) stopped
T02 >> 1463065079.60254598 Calculate projections (486.71108s) started
T02 << 1463065082.33519292 Calculate projections (489.44372s) stopped
T02 << 1463065082.33563709 LCAO eigensolver (11829.12675s) stopped
T02 >> 1463065083.67929697 Density (2716.32540s) started
T02 >> 1463065083.67931199 Pseudo density (2241.67559s) started
T02 >> 1463065083.68207598 Calculate density matrix (2044.88679s) started
T02 << 1463065097.90404201 Calculate density matrix (2059.10876s) stopped
T02 >> 1463065097.90412211 Construct density (193.87470s) started
T02 << 1463065099.23601103 Construct density (195.20659s) stopped
T02 >> 1463065099.25179291 Symmetrize density (0.01235s) started
T02 << 1463065099.25186110 Symmetrize density (0.01241s) stopped
T02 << 1463065099.25415206 Pseudo density (2257.25043s) stopped
T02 >> 1463065099.25421906 Atomic density matrices (416.79866s) started
T02 << 1463065102.09035993 Atomic density matrices (419.63480s) stopped
T02 >> 1463065102.09039903 Multipole moments (1.43230s) started
T02 << 1463065102.10143805 Multipole moments (1.44334s) stopped
T02 >> 1463065102.10146308 Normalize (0.93047s) started
T02 << 1463065102.10787296 Normalize (0.93688s) stopped
T02 >> 1463065102.10792089 Mix (55.47745s) started
T02 << 1463065102.45989490 Mix (55.82943s) stopped
T02 << 1463065102.45996189 Density (2735.10607s) stopped
T02 >> 1463065102.45999599 Hamiltonian (6739.81823s) started
T02 >> 1463065102.46001196 vbar (3.60018s) started
T02 << 1463065102.48290896 vbar (3.62307s) stopped
T02 >> 1463065102.48299408 XC 3D grid (4020.24198s) started
T02 >> 1463065102.94921589 van der Waals (3889.99492s) started
T02 >> 1463065103.05111790 semilocal (784.45108s) started
T02 << 1463065108.45357203 semilocal (789.85353s) stopped
T02 >> 1463065108.52365208 redistribute (394.51841s) started
T02 << 1463065109.50944304 redistribute (395.50421s) stopped
T02 >> 1463065109.50948596 libvdwxc nonlocal (2685.27957s) started
T02 << 1463065127.82939005 libvdwxc nonlocal (2703.59948s) stopped
T02 >> 1463065127.82945490 redistribute (395.50424s) started
T02 << 1463065129.67652011 redistribute (397.35130s) stopped
T02 << 1463065129.67790890 van der Waals (3916.72361s) stopped
T02 << 1463065130.08542109 XC 3D grid (4047.84441s) stopped
T02 >> 1463065130.08548188 Poisson (813.28302s) started
T02 << 1463065134.44816899 Poisson (817.64570s) stopped
T02 >> 1463065134.44823003 Hartree integrate/restrict (53.92297s) started
T02 << 1463065134.48414302 Hartree integrate/restrict (53.95888s) stopped
T02 >> 1463065134.48420596 Hartree integrate/restrict (53.95893s) started
T02 << 1463065134.82556105 Hartree integrate/restrict (54.30028s) stopped
T02 >> 1463065134.82563901 Atomic (1096.51481s) started
T02 >> 1463065134.82800889 XC Correction (0.00517s) started
T02 << 1463065134.82803106 XC Correction (0.00519s) stopped
T02 << 1463065145.32622194 Atomic (1107.01540s) stopped
T02 >> 1463065145.32629704 Communicate (752.21619s) started
T02 << 1463065152.43144894 Communicate (759.32135s) stopped
T02 << 1463065152.43147492 Hamiltonian (6789.78971s) stopped
T02 >> 1463065152.43149590 LCAO eigensolver (11829.12677s) started
T02 >> 1463065152.43150806 Potential matrix (254.87680s) started
T02 << 1463065153.88434196 Potential matrix (256.32963s) stopped
T02 >> 1463065153.88441300 DistributedAtomicCorrection (133.44083s) started
T02 << 1463065154.66122103 DistributedAtomicCorrection (134.21764s) stopped
T02 >> 1463065154.66126609 Distribute overlap matrix (1198.82347s) started
T02 >> 1463065154.66130996 blocked summation (835.92094s) started
T02 << 1463065159.97385693 blocked summation (841.23349s) stopped
T02 >> 1463065159.98342299 Scalapack redistribute (361.17993s) started
T02 << 1463065161.79702401 Scalapack redistribute (362.99353s) stopped
T02 << 1463065161.79710793 Distribute overlap matrix (1205.95931s) stopped
T02 >> 1463065161.80176592 Blacs Orbital Layouts (9751.68842s) started
T02 >> 1463065161.80972695 General diagonalize (9698.53824s) started
T02 << 1463065217.49820995 General diagonalize (9754.22672s) stopped
T02 >> 1463065217.49825406 Redistribute coefs (0.77891s) started
T02 << 1463065217.50226998 Redistribute coefs (0.78293s) stopped
T02 >> 1463065217.50231099 Send coefs to domains (50.85480s) started
T02 << 1463065217.63058996 Send coefs to domains (50.98307s) stopped
T02 << 1463065217.63079596 Blacs Orbital Layouts (9807.51745s) stopped
T02 >> 1463065217.63082600 Calculate projections (489.44379s) started
T02 << 1463065220.36562204 Calculate projections (492.17858s) stopped
T02 << 1463065220.36580610 LCAO eigensolver (11897.06108s) stopped
T02 >> 1463065221.70256591 Density (2735.10608s) started
T02 >> 1463065221.70258093 Pseudo density (2257.25049s) started
T02 >> 1463065221.70539999 Calculate density matrix (2059.10881s) started
T02 << 1463065236.20801711 Calculate density matrix (2073.61143s) stopped
T02 >> 1463065236.20807195 Construct density (195.20666s) started
T02 << 1463065237.54876900 Construct density (196.54735s) stopped
T02 >> 1463065237.56322289 Symmetrize density (0.01243s) started
T02 << 1463065237.56327891 Symmetrize density (0.01249s) stopped
T02 << 1463065237.56523299 Pseudo density (2273.11314s) stopped
T02 >> 1463065237.56528902 Atomic density matrices (419.63483s) started
T02 << 1463065240.50714993 Atomic density matrices (422.57669s) stopped
T02 >> 1463065240.50718188 Multipole moments (1.44336s) started
T02 << 1463065240.51830506 Multipole moments (1.45448s) stopped
T02 >> 1463065240.51832891 Normalize (0.93691s) started
T02 << 1463065240.52411795 Normalize (0.94270s) stopped
T02 >> 1463065240.52418303 Mix (55.82949s) started
T02 << 1463065240.88727307 Mix (56.19258s) stopped
T02 << 1463065240.88733006 Density (2754.29085s) stopped
T02 >> 1463065240.88735604 Hamiltonian (6789.78972s) started
T02 >> 1463065240.88736892 vbar (3.62311s) started
T02 << 1463065240.90615702 vbar (3.64190s) stopped
T02 >> 1463065240.90622807 XC 3D grid (4047.84446s) started
T02 >> 1463065241.38214397 van der Waals (3916.72368s) started
T02 >> 1463065241.48493409 semilocal (789.85363s) started
T02 << 1463065246.85530901 semilocal (795.22401s) stopped
T02 >> 1463065246.92685008 redistribute (397.35136s) started
T02 << 1463065247.94197512 redistribute (398.36649s) stopped
T02 >> 1463065247.94201803 libvdwxc nonlocal (2703.59953s) started
T02 << 1463065266.31153393 libvdwxc nonlocal (2721.96904s) stopped
T02 >> 1463065266.31159806 redistribute (398.36652s) started
T02 << 1463065268.13603997 redistribute (400.19096s) stopped
T02 << 1463065268.13737798 van der Waals (3943.47892s) stopped
T02 << 1463065268.55790210 XC 3D grid (4075.49613s) stopped
T02 >> 1463065268.55794692 Poisson (817.64575s) started
T02 << 1463065272.95263195 Poisson (822.04043s) stopped
T02 >> 1463065272.95270801 Hartree integrate/restrict (54.30031s) started
T02 << 1463065272.98981190 Hartree integrate/restrict (54.33742s) stopped
T02 >> 1463065272.98987007 Hartree integrate/restrict (54.33745s) started
T02 << 1463065273.38221693 Hartree integrate/restrict (54.72980s) stopped
T02 >> 1463065273.38230896 Atomic (1107.01542s) started
T02 >> 1463065273.38482094 XC Correction (0.00520s) started
T02 << 1463065273.38484001 XC Correction (0.00522s) stopped
T02 << 1463065283.40023994 Atomic (1117.03335s) stopped
T02 >> 1463065283.40034389 Communicate (759.32136s) started
T02 << 1463065290.02258897 Communicate (765.94361s) stopped
T02 << 1463065290.02262402 Hamiltonian (6838.92499s) stopped
T02 >> 1463065290.02264690 LCAO eigensolver (11897.06110s) started
T02 >> 1463065290.02265906 Potential matrix (256.32967s) started
T02 << 1463065291.47577500 Potential matrix (257.78279s) stopped
T02 >> 1463065291.47584510 DistributedAtomicCorrection (134.21767s) started
T02 << 1463065292.25222993 DistributedAtomicCorrection (134.99406s) stopped
T02 >> 1463065292.25227404 Distribute overlap matrix (1205.95932s) started
T02 >> 1463065292.25231695 blocked summation (841.23352s) started
T02 << 1463065297.57607889 blocked summation (846.55728s) stopped
T02 >> 1463065297.58610511 Scalapack redistribute (362.99359s) started
T02 << 1463065299.50926208 Scalapack redistribute (364.91674s) stopped
T02 << 1463065299.50935793 Distribute overlap matrix (1213.21640s) stopped
T02 >> 1463065299.51411700 Blacs Orbital Layouts (9807.51747s) started
T02 >> 1463065299.52226710 General diagonalize (9754.22676s) started
T02 << 1463065355.49659705 General diagonalize (9810.20109s) stopped
T02 >> 1463065355.49664402 Redistribute coefs (0.78296s) started
T02 << 1463065355.50085998 Redistribute coefs (0.78718s) stopped
T02 >> 1463065355.50090098 Send coefs to domains (50.98312s) started
T02 << 1463065355.63428402 Send coefs to domains (51.11650s) stopped
T02 << 1463065355.63458300 Blacs Orbital Layouts (9863.63794s) stopped
T02 >> 1463065355.63461399 Calculate projections (492.17864s) started
T02 << 1463065358.36502194 Calculate projections (494.90904s) stopped
T02 << 1463065358.36519504 LCAO eigensolver (11965.40364s) stopped
T02 >> 1463065359.74556899 Density (2754.29086s) started
T02 >> 1463065359.74558401 Pseudo density (2273.11318s) started
T02 >> 1463065359.74835300 Calculate density matrix (2073.61146s) started
T02 << 1463065373.93780899 Calculate density matrix (2087.80092s) stopped
T02 >> 1463065373.93786812 Construct density (196.54740s) started
T02 << 1463065375.26914907 Construct density (197.87868s) stopped
T02 >> 1463065375.28287005 Symmetrize density (0.01250s) started
T02 << 1463065375.28292489 Symmetrize density (0.01256s) stopped
T02 << 1463065375.28486896 Pseudo density (2288.65247s) stopped
T02 >> 1463065375.28492403 Atomic density matrices (422.57672s) started
T02 << 1463065378.13367391 Atomic density matrices (425.42547s) stopped
T02 >> 1463065378.13370705 Multipole moments (1.45450s) started
T02 << 1463065378.14482594 Multipole moments (1.46562s) stopped
T02 >> 1463065378.14485002 Normalize (0.94275s) started
T02 << 1463065378.15054893 Normalize (0.94845s) stopped
T02 >> 1463065378.15064192 Mix (56.19264s) started
T02 << 1463065378.53166294 Mix (56.57366s) stopped
T02 << 1463065378.53171301 Density (2773.07700s) stopped
T02 >> 1463065378.53173804 Hamiltonian (6838.92500s) started
T02 >> 1463065378.53175092 vbar (3.64193s) started
T02 << 1463065378.54990411 vbar (3.66008s) stopped
T02 >> 1463065378.55002689 XC 3D grid (4075.49617s) started
T02 >> 1463065379.02785897 van der Waals (3943.47897s) started
T02 >> 1463065379.12858105 semilocal (795.22411s) started
T02 << 1463065384.28263998 semilocal (800.37816s) stopped
T02 >> 1463065384.35180998 redistribute (400.19104s) started
T02 << 1463065385.56698394 redistribute (401.40621s) stopped
T02 >> 1463065385.56702709 libvdwxc nonlocal (2721.96909s) started
T02 << 1463065403.76478910 libvdwxc nonlocal (2740.16685s) stopped
T02 >> 1463065403.76485801 redistribute (401.40625s) started
T02 << 1463065405.80523109 redistribute (403.44662s) stopped
T02 << 1463065405.80662298 van der Waals (3970.25773s) stopped
T02 << 1463065406.22764111 XC 3D grid (4103.17378s) stopped
T02 >> 1463065406.22768307 Poisson (822.04049s) started
T02 << 1463065410.62448001 Poisson (826.43728s) stopped
T02 >> 1463065410.62458706 Hartree integrate/restrict (54.72984s) started
T02 << 1463065410.65980196 Hartree integrate/restrict (54.76506s) stopped
T02 >> 1463065410.65989089 Hartree integrate/restrict (54.76512s) started
T02 << 1463065411.09012389 Hartree integrate/restrict (55.19535s) stopped
T02 >> 1463065411.09021401 Atomic (1117.03337s) started
T02 >> 1463065411.09259391 XC Correction (0.00523s) started
T02 << 1463065411.09261394 XC Correction (0.00525s) stopped
T02 << 1463065420.75849795 Atomic (1126.70166s) stopped
T02 >> 1463065420.75860000 Communicate (765.94363s) started
T02 << 1463065427.41395903 Communicate (772.59899s) stopped
T02 << 1463065427.41398501 Hamiltonian (6887.80725s) stopped
T02 >> 1463065427.41400504 LCAO eigensolver (11965.40366s) started
T02 >> 1463065427.41401696 Potential matrix (257.78283s) started
T02 << 1463065428.86106706 Potential matrix (259.22988s) stopped
T02 >> 1463065428.86113596 DistributedAtomicCorrection (134.99410s) started
T02 << 1463065429.64189196 DistributedAtomicCorrection (135.77485s) stopped
T02 >> 1463065429.64197898 Distribute overlap matrix (1213.21642s) started
T02 >> 1463065429.64200211 blocked summation (846.55731s) started
T02 << 1463065434.94298911 blocked summation (851.85830s) stopped
T02 >> 1463065434.95216894 Scalapack redistribute (364.91681s) started
T02 << 1463065436.80748010 Scalapack redistribute (366.77212s) stopped
T02 << 1463065436.80753803 Distribute overlap matrix (1220.38198s) stopped
T02 >> 1463065436.81203508 Blacs Orbital Layouts (9863.63795s) started
T02 >> 1463065436.82044911 General diagonalize (9810.20112s) started
T02 << 1463065491.70673299 General diagonalize (9865.08741s) stopped
T02 >> 1463065491.70678711 Redistribute coefs (0.78721s) started
T02 << 1463065491.71174693 Redistribute coefs (0.79217s) stopped
T02 >> 1463065491.71179700 Send coefs to domains (51.11658s) started
T02 << 1463065491.95220494 Send coefs to domains (51.35699s) stopped
T02 << 1463065491.95249009 Blacs Orbital Layouts (9918.77841s) stopped
T02 >> 1463065491.95252705 Calculate projections (494.90909s) started
T02 << 1463065494.68921709 Calculate projections (497.64578s) stopped
T02 << 1463065494.68965411 LCAO eigensolver (12032.67931s) stopped
T02 << 1463065496.05852890 SCF-cycle (21948.70324s) stopped
T02 >> 1463065500.30119705 Force calculation (2654.70106s) started
T02 >> 1463065500.30130196 LCAO forces (2141.54751s) started
T02 >> 1463065500.30168700 Initial (0.00072s) started
T02 << 1463065500.30169892 Initial (0.00073s) stopped
T02 >> 1463065500.30843997 Get density matrix (1146.85199s) started
T02 << 1463065509.54154110 Get density matrix (1156.08509s) stopped
T02 >> 1463065509.54161692 Potential (301.43537s) started
T02 << 1463065519.31623793 Potential (311.20999s) stopped
T02 >> 1463065519.31630206 Get density matrix (1156.08515s) started
T02 << 1463065547.67138410 Get density matrix (1184.44023s) stopped
T02 >> 1463065547.67145991 Prepare TCI loop (73.31484s) started
T02 >> 1463065547.67207193 Get neighbors (66.39652s) started
T02 << 1463065549.98915792 Get neighbors (68.71361s) stopped
T02 >> 1463065549.98942304 broadcast dH (6.88311s) started
T02 << 1463065550.14362788 broadcast dH (7.03731s) stopped
T02 << 1463065550.14367509 Prepare TCI loop (75.78706s) stopped
T02 >> 1463065550.14369392 Not so complicated loop (197.99319s) started
T02 << 1463065556.78561902 Not so complicated loop (204.63512s) stopped
T02 >> 1463065556.93278193 Complicated loop (417.29912s) started
T02 << 1463065570.75552011 Complicated loop (431.12186s) stopped
T02 >> 1463065570.76757598 Wait for sum (0.00334s) started
T02 << 1463065570.76767111 Wait for sum (0.00343s) stopped
T02 << 1463065570.76768589 LCAO forces (2212.01389s) stopped
T02 << 1463065587.62793303 Force calculation (2742.02780s) stopped
T02 >> 1463065587.64728308 Initialization (3946.92404s) started
T02 << 1463065587.64750910 Initialization (3946.92427s) stopped
T02 >> 1463065587.64779997 Initialization (3946.92429s) started
T02 << 1463065587.64794803 Initialization (3946.92444s) stopped
T02 >> 1463065587.64809299 Initialization (3946.92445s) started
T02 << 1463065587.64823794 Initialization (3946.92459s) stopped
T02 >> 1463065607.97532701 Initialization (3946.92462s) started
T02 >> 1463065608.04174709 Basic WFS set positions (3.45028s) started
T02 >> 1463065608.04177094 Redistribute (0.01090s) started
T02 << 1463065608.04190493 Redistribute (0.01104s) stopped
T02 << 1463065608.17371297 Basic WFS set positions (3.58225s) stopped
T02 >> 1463065608.17375302 Basis functions set positions (66.12966s) started
T02 << 1463065610.38810611 Basis functions set positions (68.34402s) stopped
T02 >> 1463065610.39071798 TCI: Calculate S, T, P (610.88550s) started
T02 << 1463065631.26708007 TCI: Calculate S, T, P (631.76186s) stopped
T02 >> 1463065631.26720691 blocked summation (906.98350s) started
T02 << 1463065668.25405502 blocked summation (943.97035s) stopped
T02 >> 1463065668.26413703 Scalapack redistribute (152.38945s) started
T02 << 1463065672.46359110 Scalapack redistribute (156.58890s) stopped
T02 >> 1463065672.46462297 blocked summation (943.97039s) started
T02 << 1463065673.47309303 blocked summation (944.97886s) stopped
T02 >> 1463065673.48188496 Scalapack redistribute (156.58897s) started
T02 << 1463065673.77800393 Scalapack redistribute (156.88509s) stopped
T02 >> 1463065673.78029704 Redistribute (0.04389s) started
T02 << 1463065673.78107691 Redistribute (0.04467s) stopped
T02 >> 1463065675.60405993 Redistribute (0.04469s) started
T02 << 1463065675.60471296 Redistribute (0.04534s) stopped
T02 >> 1463065675.62284493 LCAO WFS Initialize (2141.63005s) started
T02 >> 1463065675.62288189 Density initialize from wavefunctions (451.59747s) started
T02 >> 1463065675.62644100 Calculate density matrix (311.49098s) started
T02 << 1463065685.51000309 Calculate density matrix (321.37454s) stopped
T02 >> 1463065685.51007509 Construct density (41.43018s) started
T02 << 1463065686.85201311 Construct density (42.77211s) stopped
T02 >> 1463065686.86644101 Symmetrize density (0.00255s) started
T02 << 1463065686.86651206 Symmetrize density (0.00262s) stopped
T02 << 1463065690.05453491 Density initialize from wavefunctions (466.02912s) stopped
T02 >> 1463065690.05484009 Hamiltonian (1689.04626s) started
T02 >> 1463065690.05485797 vbar (0.77340s) started
T02 << 1463065690.09017706 vbar (0.80871s) stopped
T02 >> 1463065690.09028196 XC 3D grid (886.31761s) started
T02 >> 1463065690.52901912 van der Waals (857.93469s) started
T02 >> 1463065690.63497496 semilocal (174.77701s) started
T02 << 1463065696.09733009 semilocal (180.23936s) stopped
T02 >> 1463065696.16716909 redistribute (85.05687s) started
T02 << 1463065697.09999990 redistribute (85.98970s) stopped
T02 >> 1463065697.10005093 libvdwxc nonlocal (592.45373s) started
T02 << 1463065715.92747903 libvdwxc nonlocal (611.28115s) stopped
T02 >> 1463065715.92754006 redistribute (85.98974s) started
T02 << 1463065717.49418306 redistribute (87.55638s) stopped
T02 << 1463065717.49575400 van der Waals (884.90142s) stopped
T02 << 1463065717.91091204 XC 3D grid (914.13824s) stopped
T02 >> 1463065717.91096592 Poisson (347.23132s) started
T02 << 1463065727.39919400 Poisson (356.71954s) stopped
T02 >> 1463065727.39930391 Hartree integrate/restrict (12.24440s) started
T02 << 1463065727.44729209 Hartree integrate/restrict (12.29238s) stopped
T02 >> 1463065727.44735909 Hartree integrate/restrict (12.29243s) started
T02 << 1463065727.77319694 Hartree integrate/restrict (12.61827s) stopped
T02 >> 1463065727.77328300 Atomic (273.00808s) started
T02 >> 1463065727.77749395 XC Correction (0.00120s) started
T02 << 1463065727.77752399 XC Correction (0.00123s) stopped
T02 << 1463065738.59398293 Atomic (283.82878s) stopped
T02 >> 1463065738.59418988 Communicate (169.43823s) started
T02 << 1463065745.41093802 Communicate (176.25498s) stopped
T02 << 1463065745.41097498 Hamiltonian (1744.40239s) stopped
T02 << 1463065745.41098905 LCAO WFS Initialize (2211.41819s) stopped
T02 << 1463065745.42376590 Initialization (4084.37305s) stopped
T02 >> 1463065745.45292401 SCF-cycle (21948.70327s) started
T02 >> 1463065745.45297909 LCAO eigensolver (12032.67933s) started
T02 >> 1463065745.45299411 Potential matrix (259.22992s) started
T02 << 1463065746.89952397 Potential matrix (260.67645s) stopped
T02 >> 1463065746.89962506 DistributedAtomicCorrection (135.77489s) started
T02 << 1463065747.69389510 DistributedAtomicCorrection (136.56916s) stopped
T02 >> 1463065747.69394803 Distribute overlap matrix (1220.38199s) started
T02 >> 1463065747.69399905 blocked summation (851.85833s) started
T02 << 1463065752.90315795 blocked summation (857.06749s) stopped
T02 >> 1463065752.91295195 Scalapack redistribute (366.77215s) started
T02 << 1463065754.75758195 Scalapack redistribute (368.61678s) stopped
T02 << 1463065754.75769091 Distribute overlap matrix (1227.44573s) stopped
T02 >> 1463065754.76160598 Blacs Orbital Layouts (9918.77843s) started
T02 >> 1463065754.77001309 General diagonalize (9865.08745s) started
T02 << 1463065809.61127305 General diagonalize (9919.92871s) stopped
T02 >> 1463065809.61132598 Redistribute coefs (0.79221s) started
T02 << 1463065809.61650491 Redistribute coefs (0.79739s) stopped
T02 >> 1463065809.61655402 Send coefs to domains (51.35704s) started
T02 << 1463065809.71065903 Send coefs to domains (51.45115s) stopped
T02 << 1463065809.71110010 Blacs Orbital Layouts (9973.72793s) stopped
T02 >> 1463065809.71113300 Calculate projections (497.64585s) started
T02 << 1463065812.44427609 Calculate projections (500.37899s) stopped
T02 << 1463065812.44465208 LCAO eigensolver (12099.67101s) stopped
T02 >> 1463065813.81727910 Density (2773.07702s) started
T02 >> 1463065813.81729507 Pseudo density (2288.65251s) started
T02 >> 1463065813.81988001 Calculate density matrix (2087.80096s) started
T02 << 1463065827.84096503 Calculate density matrix (2101.82204s) stopped
T02 >> 1463065827.84104109 Construct density (197.87873s) started
T02 << 1463065829.18414807 Construct density (199.22184s) stopped
T02 >> 1463065829.19893694 Symmetrize density (0.01258s) started
T02 << 1463065829.19900703 Symmetrize density (0.01265s) stopped
T02 << 1463065829.20088792 Pseudo density (2304.03611s) stopped
T02 >> 1463065829.20095396 Atomic density matrices (425.42549s) started
T02 << 1463065832.11600995 Atomic density matrices (428.34055s) stopped
T02 >> 1463065832.11604691 Multipole moments (1.46563s) started
T02 << 1463065832.12738490 Multipole moments (1.47697s) stopped
T02 >> 1463065832.12740993 Normalize (0.94852s) started
T02 << 1463065832.13327098 Normalize (0.95438s) stopped
T02 >> 1463065832.13333297 Mix (56.57371s) started
T02 << 1463065832.61130500 Mix (57.05168s) stopped
T02 << 1463065832.61135697 Density (2791.87109s) stopped
T02 >> 1463065832.61138296 Hamiltonian (6887.80726s) started
T02 >> 1463065832.61139703 vbar (3.66015s) started
T02 << 1463065832.65345192 vbar (3.70221s) stopped
T02 >> 1463065832.65358710 XC 3D grid (4103.17382s) started
T02 >> 1463065833.29258800 van der Waals (3970.25777s) started
T02 >> 1463065833.39313602 semilocal (800.37826s) started
T02 << 1463065838.45073199 semilocal (805.43585s) stopped
T02 >> 1463065838.52249599 redistribute (403.44667s) started
T02 << 1463065839.69885707 redistribute (404.62303s) stopped
T02 >> 1463065839.69890904 libvdwxc nonlocal (2740.16691s) started
T02 << 1463065858.57057595 libvdwxc nonlocal (2759.03857s) stopped
T02 >> 1463065858.57063103 redistribute (404.62307s) started
T02 << 1463065860.16791201 redistribute (406.22035s) stopped
T02 << 1463065860.16923809 van der Waals (3997.13442s) stopped
T02 << 1463065860.60884905 XC 3D grid (4131.12908s) stopped
T02 >> 1463065860.60890198 Poisson (826.43737s) started
T02 << 1463065864.99271202 Poisson (830.82118s) stopped
T02 >> 1463065864.99277592 Hartree integrate/restrict (55.19539s) started
T02 << 1463065865.03902888 Hartree integrate/restrict (55.24165s) stopped
T02 >> 1463065865.03907895 Hartree integrate/restrict (55.24168s) started
T02 << 1463065865.38676691 Hartree integrate/restrict (55.58937s) stopped
T02 >> 1463065865.38686299 Atomic (1126.70168s) started
T02 >> 1463065865.38961196 XC Correction (0.00526s) started
T02 << 1463065865.38962889 XC Correction (0.00528s) stopped
T02 << 1463065876.15152907 Atomic (1137.46635s) stopped
T02 >> 1463065876.15164709 Communicate (772.59901s) started
T02 << 1463065883.22151589 Communicate (779.66887s) stopped
T02 << 1463065883.22155404 Hamiltonian (6938.41743s) stopped
T02 >> 1463065883.22158098 LCAO eigensolver (12099.67102s) started
T02 >> 1463065883.22159505 Potential matrix (260.67651s) started
T02 << 1463065884.65871310 Potential matrix (262.11363s) stopped
T02 >> 1463065884.65879989 DistributedAtomicCorrection (136.56920s) started
T02 << 1463065885.45830607 DistributedAtomicCorrection (137.36871s) stopped
T02 >> 1463065885.45835805 Distribute overlap matrix (1227.44574s) started
T02 >> 1463065885.45840907 blocked summation (857.06753s) started
T02 << 1463065890.71037006 blocked summation (862.31949s) stopped
T02 >> 1463065890.71994305 Scalapack redistribute (368.61685s) started
T02 << 1463065892.61415195 Scalapack redistribute (370.51105s) stopped
T02 << 1463065892.61425090 Distribute overlap matrix (1234.60164s) stopped
T02 >> 1463065892.61827588 Blacs Orbital Layouts (9973.72795s) started
T02 >> 1463065892.62687397 General diagonalize (9919.92876s) started
T02 << 1463065948.91326904 General diagonalize (9976.21515s) stopped
T02 >> 1463065948.91332102 Redistribute coefs (0.79743s) started
T02 << 1463065948.91849089 Redistribute coefs (0.80260s) stopped
T02 >> 1463065948.91853905 Send coefs to domains (51.45119s) started
T02 << 1463065949.03315401 Send coefs to domains (51.56581s) stopped
T02 << 1463065949.03355408 Blacs Orbital Layouts (10030.14322s) stopped
T02 >> 1463065949.03358603 Calculate projections (500.37905s) started
T02 << 1463065951.76461411 Calculate projections (503.11007s) stopped
T02 << 1463065951.76501107 LCAO eigensolver (12168.21445s) stopped
T02 >> 1463065953.11760712 Density (2791.87111s) started
T02 >> 1463065953.11762404 Pseudo density (2304.03616s) started
T02 >> 1463065953.11965489 Calculate density matrix (2101.82211s) started
T02 << 1463065967.35905504 Calculate density matrix (2116.06151s) stopped
T02 >> 1463065967.35913396 Construct density (199.22190s) started
T02 << 1463065968.69802094 Construct density (200.56079s) stopped
T02 >> 1463065968.71237707 Symmetrize density (0.01267s) started
T02 << 1463065968.71244502 Symmetrize density (0.01274s) stopped
T02 << 1463065968.71434093 Pseudo density (2319.63287s) stopped
T02 >> 1463065968.71440792 Atomic density matrices (428.34058s) started
T02 << 1463065971.57941604 Atomic density matrices (431.20558s) stopped
T02 >> 1463065971.57945299 Multipole moments (1.47699s) started
T02 << 1463065971.59070706 Multipole moments (1.48824s) stopped
T02 >> 1463065971.59073091 Normalize (0.95443s) started
T02 << 1463065971.59676695 Normalize (0.96047s) stopped
T02 >> 1463065971.59686303 Mix (57.05173s) started
T02 << 1463065971.95321202 Mix (57.40808s) stopped
T02 << 1463065971.95331001 Density (2810.70681s) stopped
T02 >> 1463065971.95335007 Hamiltonian (6938.41745s) started
T02 >> 1463065971.95336699 vbar (3.70228s) started
T02 << 1463065971.98190808 vbar (3.73082s) stopped
T02 >> 1463065971.98202109 XC 3D grid (4131.12912s) started
T02 >> 1463065972.46086097 van der Waals (3997.13450s) started
T02 >> 1463065972.56335711 semilocal (805.43592s) started
T02 << 1463065978.04270196 semilocal (810.91526s) stopped
T02 >> 1463065978.10983205 redistribute (406.22042s) started
T02 << 1463065979.00588894 redistribute (407.11648s) stopped
T02 >> 1463065979.00593996 libvdwxc nonlocal (2759.03861s) started
T02 << 1463065997.64313793 libvdwxc nonlocal (2777.67581s) stopped
T02 >> 1463065997.64320588 redistribute (407.11652s) started
T02 << 1463065999.28346801 redistribute (408.75678s) stopped
T02 << 1463065999.28490901 van der Waals (4023.95855s) stopped
T02 << 1463065999.70536089 XC 3D grid (4158.85246s) stopped
T02 >> 1463065999.70541000 Poisson (830.82122s) started
T02 << 1463066004.21848893 Poisson (835.33430s) stopped
T02 >> 1463066004.21857405 Hartree integrate/restrict (55.58942s) started
T02 << 1463066004.26138592 Hartree integrate/restrict (55.63223s) stopped
T02 >> 1463066004.26147795 Hartree integrate/restrict (55.63229s) started
T02 << 1463066004.68410802 Hartree integrate/restrict (56.05492s) stopped
T02 >> 1463066004.68420196 Atomic (1137.46637s) started
T02 >> 1463066004.68693495 XC Correction (0.00529s) started
T02 << 1463066004.68695593 XC Correction (0.00532s) stopped
T02 << 1463066015.40548706 Atomic (1148.18766s) stopped
T02 >> 1463066015.40557790 Communicate (779.66890s) started
T02 << 1463066022.39188600 Communicate (786.65521s) stopped
T02 << 1463066022.39191103 Hamiltonian (6988.85601s) stopped
T02 >> 1463066022.39193296 LCAO eigensolver (12168.21447s) started
T02 >> 1463066022.39194489 Potential matrix (262.11367s) started
T02 << 1463066023.83511591 Potential matrix (263.55685s) stopped
T02 >> 1463066023.83521795 DistributedAtomicCorrection (137.36875s) started
T02 << 1463066024.62321496 DistributedAtomicCorrection (138.15675s) stopped
T02 >> 1463066024.62326789 Distribute overlap matrix (1234.60165s) started
T02 >> 1463066024.62331891 blocked summation (862.31953s) started
T02 << 1463066029.90124989 blocked summation (867.59746s) stopped
T02 >> 1463066029.91049504 Scalapack redistribute (370.51111s) started
T02 << 1463066031.71135402 Scalapack redistribute (372.31197s) stopped
T02 << 1463066031.71145391 Distribute overlap matrix (1241.68984s) stopped
T02 >> 1463066031.71574211 Blacs Orbital Layouts (10030.14324s) started
T02 >> 1463066031.72416210 General diagonalize (9976.21519s) started
T02 << 1463066087.43736196 General diagonalize (10031.92839s) stopped
T02 >> 1463066087.43741393 Redistribute coefs (0.80263s) started
T02 << 1463066087.44273591 Redistribute coefs (0.80795s) stopped
T02 >> 1463066087.44278407 Send coefs to domains (51.56585s) started
T02 << 1463066087.69729495 Send coefs to domains (51.82036s) stopped
T02 << 1463066087.69779205 Blacs Orbital Layouts (10086.12529s) stopped
T02 >> 1463066087.69782495 Calculate projections (503.11017s) started
T02 << 1463066090.42979789 Calculate projections (505.84215s) stopped
T02 << 1463066090.43017197 LCAO eigensolver (12236.25271s) stopped
T02 >> 1463066091.78711891 Density (2810.70683s) started
T02 >> 1463066091.78713608 Pseudo density (2319.63293s) started
T02 >> 1463066091.78982091 Calculate density matrix (2116.06155s) started
T02 << 1463066105.95422912 Calculate density matrix (2130.22596s) stopped
T02 >> 1463066105.95429993 Construct density (200.56085s) started
T02 << 1463066107.28955412 Construct density (201.89610s) stopped
T02 >> 1463066107.30382991 Symmetrize density (0.01275s) started
T02 << 1463066107.30389905 Symmetrize density (0.01282s) stopped
T02 << 1463066107.30579400 Pseudo density (2335.15159s) stopped
T02 >> 1463066107.30586195 Atomic density matrices (431.20561s) started
T02 << 1463066110.19063997 Atomic density matrices (434.09039s) stopped
T02 >> 1463066110.19068098 Multipole moments (1.48826s) started
T02 << 1463066110.20220590 Multipole moments (1.49978s) stopped
T02 >> 1463066110.20223093 Normalize (0.96053s) started
T02 << 1463066110.20800805 Normalize (0.96631s) stopped
T02 >> 1463066110.20810199 Mix (57.40818s) started
T02 << 1463066110.58438396 Mix (57.78446s) stopped
T02 << 1463066110.58445001 Density (2829.50416s) stopped
T02 >> 1463066110.58448005 Hamiltonian (6988.85602s) started
T02 >> 1463066110.58449507 vbar (3.73089s) started
T02 << 1463066110.60753608 vbar (3.75393s) stopped
T02 >> 1463066110.60767102 XC 3D grid (4158.85249s) started
T02 >> 1463066111.09366989 van der Waals (4023.95862s) started
T02 >> 1463066111.19729090 semilocal (810.91535s) started
T02 << 1463066116.58010006 semilocal (816.29816s) stopped
T02 >> 1463066116.64834404 redistribute (408.75684s) started
T02 << 1463066117.67400289 redistribute (409.78250s) stopped
T02 >> 1463066117.67405391 libvdwxc nonlocal (2777.67586s) started
T02 << 1463066136.33745694 libvdwxc nonlocal (2796.33926s) stopped
T02 >> 1463066136.33753109 redistribute (409.78254s) started
T02 << 1463066137.91188407 redistribute (411.35689s) stopped
T02 << 1463066137.91340399 van der Waals (4050.77836s) stopped
T02 << 1463066138.31965709 XC 3D grid (4186.56448s) stopped
T02 >> 1463066138.31970906 Poisson (835.33437s) started
T02 << 1463066142.67700100 Poisson (839.69166s) stopped
T02 >> 1463066142.67707992 Hartree integrate/restrict (56.05497s) started
T02 << 1463066142.71811104 Hartree integrate/restrict (56.09600s) stopped
T02 >> 1463066142.71822405 Hartree integrate/restrict (56.09608s) started
T02 << 1463066143.04128599 Hartree integrate/restrict (56.41914s) stopped
T02 >> 1463066143.04137707 Atomic (1148.18768s) started
T02 >> 1463066143.04409003 XC Correction (0.00533s) started
T02 << 1463066143.04411197 XC Correction (0.00535s) stopped
T02 << 1463066153.27375007 Atomic (1158.42006s) stopped
T02 >> 1463066153.27387691 Communicate (786.65523s) started
T02 << 1463066159.84669805 Communicate (793.22805s) stopped
T02 << 1463066159.84672403 Hamiltonian (7038.11826s) stopped
T02 >> 1463066159.84674597 LCAO eigensolver (12236.25273s) started
T02 >> 1463066159.84675908 Potential matrix (263.55690s) started
T02 << 1463066161.28383207 Potential matrix (264.99398s) stopped
T02 >> 1463066161.28391790 DistributedAtomicCorrection (138.15679s) started
T02 << 1463066162.08090901 DistributedAtomicCorrection (138.95378s) stopped
T02 >> 1463066162.08096194 Distribute overlap matrix (1241.68985s) started
T02 >> 1463066162.08101296 blocked summation (867.59750s) started
T02 << 1463066167.34829307 blocked summation (872.86478s) stopped
T02 >> 1463066167.35785794 Scalapack redistribute (372.31203s) started
T02 << 1463066169.18881106 Scalapack redistribute (374.14298s) stopped
T02 << 1463066169.18891907 Distribute overlap matrix (1248.79781s) stopped
T02 >> 1463066169.19328499 Blacs Orbital Layouts (10086.12532s) started
T02 >> 1463066169.20163703 General diagonalize (10031.92843s) started
T02 << 1463066226.09452295 General diagonalize (10088.82132s) stopped
T02 >> 1463066226.09457493 Redistribute coefs (0.80799s) started
T02 << 1463066226.09984803 Redistribute coefs (0.81327s) stopped
T02 >> 1463066226.09989691 Send coefs to domains (51.82042s) started
T02 << 1463066226.22274494 Send coefs to domains (51.94327s) stopped
T02 << 1463066226.22318196 Blacs Orbital Layouts (10143.15521s) stopped
T02 >> 1463066226.22321391 Calculate projections (505.84221s) started
T02 << 1463066228.95437503 Calculate projections (508.57337s) stopped
T02 << 1463066228.95474100 LCAO eigensolver (12305.36073s) stopped
T02 >> 1463066230.33057308 Density (2829.50417s) started
T02 >> 1463066230.33058906 Pseudo density (2335.15164s) started
T02 >> 1463066230.33430099 Calculate density matrix (2130.22602s) started
T02 << 1463066244.57280588 Calculate density matrix (2144.46452s) stopped
T02 >> 1463066244.57287693 Construct density (201.89616s) started
T02 << 1463066245.91173506 Construct density (203.23502s) stopped
T02 >> 1463066245.92621112 Symmetrize density (0.01284s) started
T02 << 1463066245.92627907 Symmetrize density (0.01291s) stopped
T02 << 1463066245.92815804 Pseudo density (2350.74921s) stopped
T02 >> 1463066245.92822194 Atomic density matrices (434.09042s) started
T02 << 1463066248.85355091 Atomic density matrices (437.01575s) stopped
T02 >> 1463066248.85358810 Multipole moments (1.49980s) started
T02 << 1463066248.86501002 Multipole moments (1.51122s) stopped
T02 >> 1463066248.86503410 Normalize (0.96638s) started
T02 << 1463066248.87148404 Normalize (0.97283s) stopped
T02 >> 1463066248.87163401 Mix (57.78453s) started
T02 << 1463066249.30175710 Mix (58.21465s) stopped
T02 << 1463066249.30183411 Density (2848.47543s) stopped
T02 >> 1463066249.30186605 Hamiltonian (7038.11828s) started
T02 >> 1463066249.30188298 vbar (3.75400s) started
T02 << 1463066249.32681608 vbar (3.77894s) stopped
T02 >> 1463066249.32688498 XC 3D grid (4186.56452s) started
T02 >> 1463066249.81289005 van der Waals (4050.77843s) started
T02 >> 1463066249.91740108 semilocal (816.29827s) started
T02 << 1463066255.29583907 semilocal (821.67671s) stopped
T02 >> 1463066255.36821699 redistribute (411.35696s) started
T02 << 1463066256.38855195 redistribute (412.37729s) stopped
T02 >> 1463066256.38860202 libvdwxc nonlocal (2796.33932s) started
T02 << 1463066275.46602988 libvdwxc nonlocal (2815.41675s) stopped
T02 >> 1463066275.46608090 redistribute (412.37733s) started
T02 << 1463066277.02889204 redistribute (413.94014s) stopped
T02 << 1463066277.03010702 van der Waals (4077.99565s) stopped
T02 << 1463066277.45105910 XC 3D grid (4214.68869s) stopped
T02 >> 1463066277.45110893 Poisson (839.69172s) started
T02 << 1463066281.82646799 Poisson (844.06708s) stopped
T02 >> 1463066281.82655811 Hartree integrate/restrict (56.41918s) started
T02 << 1463066281.87264395 Hartree integrate/restrict (56.46527s) stopped
T02 >> 1463066281.87271810 Hartree integrate/restrict (56.46531s) started
T02 << 1463066282.19322896 Hartree integrate/restrict (56.78583s) stopped
T02 >> 1463066282.19331193 Atomic (1158.42008s) started
T02 >> 1463066282.19610596 XC Correction (0.00536s) started
T02 << 1463066282.19613099 XC Correction (0.00539s) stopped
T02 << 1463066292.10783911 Atomic (1168.33461s) stopped
T02 >> 1463066292.10796499 Communicate (793.22806s) started
T02 << 1463066298.36238503 Communicate (799.48248s) stopped
T02 << 1463066298.36242294 Hamiltonian (7087.17883s) stopped
T02 >> 1463066298.36244798 LCAO eigensolver (12305.36075s) started
T02 >> 1463066298.36246204 Potential matrix (264.99403s) started
T02 << 1463066299.79881501 Potential matrix (266.43038s) stopped
T02 >> 1463066299.79890299 DistributedAtomicCorrection (138.95383s) started
T02 << 1463066300.60914803 DistributedAtomicCorrection (139.76407s) stopped
T02 >> 1463066300.60926008 Distribute overlap matrix (1248.79782s) started
T02 >> 1463066300.60928607 blocked summation (872.86481s) started
T02 << 1463066305.82928801 blocked summation (878.08482s) stopped
T02 >> 1463066305.83832312 Scalapack redistribute (374.14305s) started
T02 << 1463066307.68944311 Scalapack redistribute (375.99417s) stopped
T02 << 1463066307.68954706 Distribute overlap matrix (1255.87811s) stopped
T02 >> 1463066307.69391489 Blacs Orbital Layouts (10143.15523s) started
T02 >> 1463066307.70255494 General diagonalize (10088.82136s) started
T02 << 1463066365.06181312 General diagonalize (10146.18062s) stopped
T02 >> 1463066365.06186509 Redistribute coefs (0.81330s) started
T02 << 1463066365.06702900 Redistribute coefs (0.81847s) stopped
T02 >> 1463066365.06707692 Send coefs to domains (51.94331s) started
T02 << 1463066366.16050911 Send coefs to domains (53.03674s) stopped
T02 << 1463066366.16101503 Blacs Orbital Layouts (10201.62233s) stopped
T02 >> 1463066366.16105890 Calculate projections (508.57343s) started
T02 << 1463066368.89433289 Calculate projections (511.30670s) stopped
T02 << 1463066368.89453101 LCAO eigensolver (12375.89283s) stopped
T02 << 1463066370.24432302 SCF-cycle (22573.49467s) stopped
T02 >> 1463066374.48956108 Force calculation (2742.02783s) started
T02 >> 1463066374.48967600 LCAO forces (2212.01390s) started
T02 >> 1463066374.49005890 Initial (0.00074s) started
T02 << 1463066374.49007106 Initial (0.00076s) stopped
T02 >> 1463066374.49682689 Get density matrix (1184.44027s) started
T02 << 1463066383.66095090 Get density matrix (1193.60440s) stopped
T02 >> 1463066383.66103697 Potential (311.21004s) started
T02 << 1463066393.37088490 Potential (320.91989s) stopped
T02 >> 1463066393.37094808 Get density matrix (1193.60447s) started
T02 << 1463066422.25878096 Get density matrix (1222.49230s) stopped
T02 >> 1463066422.25886011 Prepare TCI loop (75.78707s) started
T02 >> 1463066422.25948811 Get neighbors (68.71365s) started
T02 << 1463066424.57358599 Get neighbors (71.02775s) stopped
T02 >> 1463066424.57385397 broadcast dH (7.03734s) started
T02 << 1463066424.71850705 broadcast dH (7.18199s) stopped
T02 << 1463066424.71855211 Prepare TCI loop (78.24676s) stopped
T02 >> 1463066424.71857095 Not so complicated loop (204.63516s) started
T02 << 1463066431.35953212 Not so complicated loop (211.27612s) stopped
T02 >> 1463066431.50788307 Complicated loop (431.12190s) started
T02 << 1463066445.35811210 Complicated loop (444.97213s) stopped
T02 >> 1463066445.37034297 Wait for sum (0.00345s) started
T02 << 1463066445.37043309 Wait for sum (0.00354s) stopped
T02 << 1463066445.37044692 LCAO forces (2282.89467s) stopped
T02 << 1463066461.13689590 Force calculation (2828.67516s) stopped
T02 >> 1463066461.15603209 Initialization (4084.37307s) started
T02 << 1463066461.15625191 Initialization (4084.37329s) stopped
T02 >> 1463066461.15659094 Initialization (4084.37331s) started
T02 << 1463066461.15674591 Initialization (4084.37347s) stopped
T02 >> 1463066461.15689397 Initialization (4084.37348s) started
T02 << 1463066461.15703702 Initialization (4084.37363s) stopped
T02 >> 1463066481.62915993 Initialization (4084.37364s) started
T02 >> 1463066481.63706303 Basic WFS set positions (3.58228s) started
T02 >> 1463066481.63708901 Redistribute (0.01105s) started
T02 << 1463066481.63722396 Redistribute (0.01118s) stopped
T02 << 1463066481.76856303 Basic WFS set positions (3.71378s) stopped
T02 >> 1463066481.76860309 Basis functions set positions (68.34405s) started
T02 << 1463066483.99150395 Basis functions set positions (70.56695s) stopped
T02 >> 1463066483.99374008 TCI: Calculate S, T, P (631.76190s) started
T02 << 1463066504.99335003 TCI: Calculate S, T, P (652.76151s) stopped
T02 >> 1463066504.99346805 blocked summation (944.97890s) started
T02 << 1463066540.90742898 blocked summation (980.89287s) stopped
T02 >> 1463066540.91632891 Scalapack redistribute (156.88514s) started
T02 << 1463066545.98222804 Scalapack redistribute (161.95104s) stopped
T02 >> 1463066545.98321009 blocked summation (980.89291s) started
T02 << 1463066547.03351903 blocked summation (981.94322s) stopped
T02 >> 1463066547.04231906 Scalapack redistribute (161.95111s) started
T02 << 1463066547.33106709 Scalapack redistribute (162.23986s) stopped
T02 >> 1463066547.33324504 Redistribute (0.04536s) started
T02 << 1463066547.33402300 Redistribute (0.04614s) stopped
T02 >> 1463066549.16049004 Redistribute (0.04616s) started
T02 << 1463066549.16114092 Redistribute (0.04681s) stopped
T02 >> 1463066549.17786193 LCAO WFS Initialize (2211.41821s) started
T02 >> 1463066549.17790890 Density initialize from wavefunctions (466.02917s) started
T02 >> 1463066549.18192101 Calculate density matrix (321.37459s) started
T02 << 1463066559.09737611 Calculate density matrix (331.29004s) stopped
T02 >> 1463066559.09745502 Construct density (42.77218s) started
T02 << 1463066560.47793603 Construct density (44.15266s) stopped
T02 >> 1463066560.49146509 Symmetrize density (0.00264s) started
T02 << 1463066560.49153399 Symmetrize density (0.00270s) stopped
T02 << 1463066563.57882810 Density initialize from wavefunctions (480.43009s) stopped
T02 >> 1463066563.57915998 Hamiltonian (1744.40240s) started
T02 >> 1463066563.57918000 vbar (0.80877s) started
T02 << 1463066563.59829307 vbar (0.82789s) stopped
T02 >> 1463066563.59838796 XC 3D grid (914.13828s) started
T02 >> 1463066564.14227200 van der Waals (884.90147s) started
T02 >> 1463066564.25247788 semilocal (180.23946s) started
T02 << 1463066569.72097802 semilocal (185.70796s) stopped
T02 >> 1463066569.78808498 redistribute (87.55644s) started
T02 << 1463066570.69534802 redistribute (88.46370s) stopped
T02 >> 1463066570.69545507 libvdwxc nonlocal (611.28120s) started
T02 << 1463066589.51289296 libvdwxc nonlocal (630.09864s) stopped
T02 >> 1463066589.51294994 redistribute (88.46374s) started
T02 << 1463066591.05918598 redistribute (90.00997s) stopped
T02 << 1463066591.06028104 van der Waals (911.81948s) stopped
T02 << 1463066591.48976898 XC 3D grid (942.02966s) stopped
T02 >> 1463066591.48983097 Poisson (356.71963s) started
T02 << 1463066600.95225692 Poisson (366.18206s) stopped
T02 >> 1463066600.95232105 Hartree integrate/restrict (12.61830s) started
T02 << 1463066600.99833393 Hartree integrate/restrict (12.66432s) stopped
T02 >> 1463066600.99838209 Hartree integrate/restrict (12.66435s) started
T02 << 1463066601.31793499 Hartree integrate/restrict (12.98390s) stopped
T02 >> 1463066601.31802702 Atomic (283.82881s) started
T02 >> 1463066601.32205105 XC Correction (0.00125s) started
T02 << 1463066601.32208395 XC Correction (0.00128s) stopped
T02 << 1463066612.18403697 Atomic (294.69482s) stopped
T02 >> 1463066612.18423891 Communicate (176.25501s) started
T02 << 1463066619.51260900 Communicate (183.58338s) stopped
T02 << 1463066619.51263905 Hamiltonian (1800.33588s) stopped
T02 << 1463066619.51265407 LCAO WFS Initialize (2281.75300s) stopped
T02 << 1463066619.52505493 Initialization (4222.26954s) stopped
T02 >> 1463066619.55406809 SCF-cycle (22573.49469s) started
T02 >> 1463066619.55411911 LCAO eigensolver (12375.89285s) started
T02 >> 1463066619.55413198 Potential matrix (266.43043s) started
T02 << 1463066620.98837996 Potential matrix (267.86468s) stopped
T02 >> 1463066620.98846698 DistributedAtomicCorrection (139.76411s) started
T02 << 1463066621.76683998 DistributedAtomicCorrection (140.54249s) stopped
T02 >> 1463066621.76689410 Distribute overlap matrix (1255.87812s) started
T02 >> 1463066621.76694393 blocked summation (878.08485s) started
T02 << 1463066627.05998611 blocked summation (883.37790s) stopped
T02 >> 1463066627.06920004 Scalapack redistribute (375.99423s) started
T02 << 1463066628.89394999 Scalapack redistribute (377.81898s) stopped
T02 << 1463066628.89406109 Distribute overlap matrix (1263.00529s) stopped
T02 >> 1463066628.89849496 Blacs Orbital Layouts (10201.62236s) started
T02 >> 1463066628.90730810 General diagonalize (10146.18067s) started
T02 << 1463066684.99559402 General diagonalize (10202.26895s) stopped
T02 >> 1463066684.99564290 Redistribute coefs (0.81850s) started
T02 << 1463066685.00085902 Redistribute coefs (0.82372s) stopped
T02 >> 1463066685.00089908 Send coefs to domains (53.03680s) started
T02 << 1463066685.13165808 Send coefs to domains (53.16756s) stopped
T02 << 1463066685.13222599 Blacs Orbital Layouts (10257.85609s) stopped
T02 >> 1463066685.13225889 Calculate projections (511.30676s) started
T02 << 1463066687.86922503 Calculate projections (514.04372s) stopped
T02 << 1463066687.86943412 LCAO eigensolver (12444.20816s) stopped
T02 >> 1463066689.24215293 Density (2848.47545s) started
T02 >> 1463066689.24216795 Pseudo density (2350.74926s) started
T02 >> 1463066689.24557996 Calculate density matrix (2144.46457s) started
T02 << 1463066703.52349091 Calculate density matrix (2158.74248s) stopped
T02 >> 1463066703.52360606 Construct density (203.23508s) started
T02 << 1463066704.86202097 Construct density (204.57350s) stopped
T02 >> 1463066704.87841511 Symmetrize density (0.01293s) started
T02 << 1463066704.87847590 Symmetrize density (0.01299s) stopped
T02 << 1463066704.88080001 Pseudo density (2366.38789s) stopped
T02 >> 1463066704.88086009 Atomic density matrices (437.01578s) started
T02 << 1463066707.77722406 Atomic density matrices (439.91215s) stopped
T02 >> 1463066707.77725697 Multipole moments (1.51124s) started
T02 << 1463066707.79032612 Multipole moments (1.52430s) stopped
T02 >> 1463066707.79034996 Normalize (0.97295s) started
T02 << 1463066707.79640794 Normalize (0.97901s) stopped
T02 >> 1463066707.79644799 Mix (58.21472s) started
T02 << 1463066708.13082600 Mix (58.54910s) stopped
T02 << 1463066708.13086700 Density (2867.36416s) stopped
T02 >> 1463066708.13089204 Hamiltonian (7087.17885s) started
T02 >> 1463066708.13090491 vbar (3.77897s) started
T02 << 1463066708.15010095 vbar (3.79817s) stopped
T02 >> 1463066708.15019608 XC 3D grid (4214.68873s) started
T02 >> 1463066708.64286995 van der Waals (4077.99571s) started
T02 >> 1463066708.74578309 semilocal (821.67680s) started
T02 << 1463066714.05695295 semilocal (826.98797s) stopped
T02 >> 1463066714.12996888 redistribute (413.94019s) started
T02 << 1463066715.19758391 redistribute (415.00780s) stopped
T02 >> 1463066715.19763088 libvdwxc nonlocal (2815.41679s) started
T02 << 1463066733.11183000 libvdwxc nonlocal (2833.33098s) stopped
T02 >> 1463066733.11189795 redistribute (415.00784s) started
T02 << 1463066735.04937696 redistribute (416.94532s) stopped
T02 << 1463066735.05044103 van der Waals (4104.40328s) stopped
T02 << 1463066735.46934509 XC 3D grid (4242.00788s) stopped
T02 >> 1463066735.46938801 Poisson (844.06715s) started
T02 << 1463066739.89281988 Poisson (848.49058s) stopped
T02 >> 1463066739.89290500 Hartree integrate/restrict (56.78586s) started
T02 << 1463066739.93023801 Hartree integrate/restrict (56.82320s) stopped
T02 >> 1463066739.93029094 Hartree integrate/restrict (56.82323s) started
T02 << 1463066740.26483989 Hartree integrate/restrict (57.15778s) stopped
T02 >> 1463066740.26491308 Atomic (1168.33463s) started
T02 >> 1463066740.26751900 XC Correction (0.00540s) started
T02 << 1463066740.26754498 XC Correction (0.00543s) stopped
T02 << 1463066751.09020996 Atomic (1179.15993s) stopped
T02 >> 1463066751.09030104 Communicate (799.48251s) started
T02 << 1463066758.46931601 Communicate (806.86152s) stopped
T02 << 1463066758.46935201 Hamiltonian (7137.51731s) stopped
T02 >> 1463066758.46937704 LCAO eigensolver (12444.20818s) started
T02 >> 1463066758.46938896 Potential matrix (267.86473s) started
T02 << 1463066759.90837407 Potential matrix (269.30371s) stopped
T02 >> 1463066759.90846109 DistributedAtomicCorrection (140.54253s) started
T02 << 1463066760.66968608 DistributedAtomicCorrection (141.30376s) stopped
T02 >> 1463066760.66973090 Distribute overlap matrix (1263.00530s) started
T02 >> 1463066760.66977501 blocked summation (883.37793s) started
T02 << 1463066766.06776595 blocked summation (888.77593s) stopped
T02 >> 1463066766.07712102 Scalapack redistribute (377.81905s) started
T02 << 1463066767.88568807 Scalapack redistribute (379.62761s) stopped
T02 << 1463066767.88578296 Distribute overlap matrix (1270.22135s) stopped
T02 >> 1463066767.89046502 Blacs Orbital Layouts (10257.85611s) started
T02 >> 1463066767.89920211 General diagonalize (10202.26899s) started
T02 << 1463066822.18167496 General diagonalize (10256.55146s) stopped
T02 >> 1463066822.18174195 Redistribute coefs (0.82375s) started
T02 << 1463066822.18645906 Redistribute coefs (0.82847s) stopped
T02 >> 1463066822.18650103 Send coefs to domains (53.16763s) started
T02 << 1463066822.28661799 Send coefs to domains (53.26775s) stopped
T02 << 1463066822.28706908 Blacs Orbital Layouts (10312.25271s) stopped
T02 >> 1463066822.28709793 Calculate projections (514.04377s) started
T02 << 1463066825.02472711 Calculate projections (516.78140s) stopped
T02 << 1463066825.02505994 LCAO eigensolver (12510.76387s) stopped
T02 >> 1463066826.38816404 Density (2867.36418s) started
T02 >> 1463066826.38817906 Pseudo density (2366.38794s) started
T02 >> 1463066826.39072204 Calculate density matrix (2158.74255s) started
T02 << 1463066840.44510508 Calculate density matrix (2172.79694s) stopped
T02 >> 1463066840.44515991 Construct density (204.57355s) started
T02 << 1463066841.77884603 Construct density (205.90724s) stopped
T02 >> 1463066841.79475498 Symmetrize density (0.01301s) started
T02 << 1463066841.79481506 Symmetrize density (0.01307s) stopped
T02 << 1463066841.79707003 Pseudo density (2381.79683s) stopped
T02 >> 1463066841.79712391 Atomic density matrices (439.91217s) started
T02 << 1463066844.64917588 Atomic density matrices (442.76422s) stopped
T02 >> 1463066844.64920807 Multipole moments (1.52432s) started
T02 << 1463066844.66047692 Multipole moments (1.53559s) stopped
T02 >> 1463066844.66050100 Normalize (0.97904s) started
T02 << 1463066844.66663599 Normalize (0.98517s) stopped
T02 >> 1463066844.66668010 Mix (58.54914s) started
T02 << 1463066845.04560494 Mix (58.92807s) stopped
T02 << 1463066845.04565501 Density (2886.02167s) stopped
T02 >> 1463066845.04567790 Hamiltonian (7137.51732s) started
T02 >> 1463066845.04569197 vbar (3.79822s) started
T02 << 1463066845.06309104 vbar (3.81562s) stopped
T02 >> 1463066845.06317496 XC 3D grid (4242.00791s) started
T02 >> 1463066845.62895203 van der Waals (4104.40330s) started
T02 >> 1463066845.73072696 semilocal (826.98809s) started
T02 << 1463066851.14500904 semilocal (832.40237s) stopped
T02 >> 1463066851.21368098 redistribute (416.94537s) started
T02 << 1463066852.15951490 redistribute (417.89120s) stopped
T02 >> 1463066852.15955496 libvdwxc nonlocal (2833.33104s) started
T02 << 1463066870.52023911 libvdwxc nonlocal (2851.69172s) stopped
T02 >> 1463066870.52029490 redistribute (417.89123s) started
T02 << 1463066872.48373103 redistribute (419.85467s) stopped
T02 << 1463066872.48532701 van der Waals (4131.25968s) stopped
T02 << 1463066872.91281104 XC 3D grid (4269.85755s) stopped
T02 >> 1463066872.91285205 Poisson (848.49065s) started
T02 << 1463066877.48604798 Poisson (853.06384s) stopped
T02 >> 1463066877.48614907 Hartree integrate/restrict (57.15781s) started
T02 << 1463066877.52111006 Hartree integrate/restrict (57.19277s) stopped
T02 >> 1463066877.52117395 Hartree integrate/restrict (57.19281s) started
T02 << 1463066877.96611691 Hartree integrate/restrict (57.63776s) stopped
T02 >> 1463066877.96619701 Atomic (1179.15996s) started
T02 >> 1463066877.96864009 XC Correction (0.00544s) started
T02 << 1463066877.96865797 XC Correction (0.00546s) stopped
T02 << 1463066888.74958992 Atomic (1189.94335s) stopped
T02 >> 1463066888.74966693 Communicate (806.86155s) started
T02 << 1463066896.11724091 Communicate (814.22912s) stopped
T02 << 1463066896.11727405 Hamiltonian (7188.58891s) stopped
T02 >> 1463066896.11729693 LCAO eigensolver (12510.76388s) started
T02 >> 1463066896.11730909 Potential matrix (269.30376s) started
T02 << 1463066897.56274390 Potential matrix (270.74920s) stopped
T02 >> 1463066897.56281209 DistributedAtomicCorrection (141.30379s) started
T02 << 1463066898.32822704 DistributedAtomicCorrection (142.06921s) stopped
T02 >> 1463066898.32827091 Distribute overlap matrix (1270.22137s) started
T02 >> 1463066898.32831311 blocked summation (888.77596s) started
T02 << 1463066903.72079396 blocked summation (894.16844s) stopped
T02 >> 1463066903.73052096 Scalapack redistribute (379.62767s) started
T02 << 1463066905.59608006 Scalapack redistribute (381.49322s) stopped
T02 << 1463066905.59617591 Distribute overlap matrix (1277.48927s) stopped
T02 >> 1463066905.60072899 Blacs Orbital Layouts (10312.25273s) started
T02 >> 1463066905.60928798 General diagonalize (10256.55152s) started
T02 << 1463066963.84399509 General diagonalize (10314.78623s) stopped
T02 >> 1463066963.84403896 Redistribute coefs (0.82850s) started
T02 << 1463066963.84858704 Redistribute coefs (0.83305s) stopped
T02 >> 1463066963.84863091 Send coefs to domains (53.26778s) started
T02 << 1463066964.22909093 Send coefs to domains (53.64824s) stopped
T02 << 1463066964.22953510 Blacs Orbital Layouts (10370.88154s) stopped
T02 >> 1463066964.22956610 Calculate projections (516.78145s) started
T02 << 1463066966.96620607 Calculate projections (519.51809s) stopped
T02 << 1463066966.96654010 LCAO eigensolver (12581.61313s) stopped
T02 >> 1463066968.32047701 Density (2886.02168s) started
T02 >> 1463066968.32049203 Pseudo density (2381.79688s) started
T02 >> 1463066968.32344604 Calculate density matrix (2172.79697s) started
T02 << 1463066982.40040994 Calculate density matrix (2186.87394s) stopped
T02 >> 1463066982.40046406 Construct density (205.90728s) started
T02 << 1463066983.74239111 Construct density (207.24921s) stopped
T02 >> 1463066983.75886297 Symmetrize density (0.01308s) started
T02 << 1463066983.75891709 Symmetrize density (0.01314s) stopped
T02 << 1463066983.76119709 Pseudo density (2397.23758s) stopped
T02 >> 1463066983.76125193 Atomic density matrices (442.76425s) started
T02 << 1463066986.58604193 Atomic density matrices (445.58904s) stopped
T02 >> 1463066986.58607292 Multipole moments (1.53561s) started
T02 << 1463066986.59729791 Multipole moments (1.54683s) stopped
T02 >> 1463066986.59732199 Normalize (0.98520s) started
T02 << 1463066986.60341907 Normalize (0.99130s) stopped
T02 >> 1463066986.60345793 Mix (58.92811s) started
T02 << 1463066986.98966503 Mix (59.31432s) stopped
T02 << 1463066986.98972011 Density (2904.69092s) stopped
T02 >> 1463066986.98974705 Hamiltonian (7188.58893s) started
T02 >> 1463066986.98976207 vbar (3.81567s) started
T02 << 1463066987.01207995 vbar (3.83799s) stopped
T02 >> 1463066987.01217008 XC 3D grid (4269.85758s) started
T02 >> 1463066987.49722004 van der Waals (4131.25971s) started
T02 >> 1463066987.60176396 semilocal (832.40244s) started
T02 << 1463066992.95375299 semilocal (837.75443s) stopped
T02 >> 1463066993.02645612 redistribute (419.85473s) started
T02 << 1463066994.03468704 redistribute (420.86296s) stopped
T02 >> 1463066994.03472805 libvdwxc nonlocal (2851.69176s) started
T02 << 1463067012.44132304 libvdwxc nonlocal (2870.09836s) stopped
T02 >> 1463067012.44139290 redistribute (420.86299s) started
T02 << 1463067014.41532397 redistribute (422.83692s) stopped
T02 << 1463067014.41662097 van der Waals (4158.17911s) stopped
T02 << 1463067014.83875108 XC 3D grid (4297.68416s) stopped
T02 >> 1463067014.83879089 Poisson (853.06392s) started
T02 << 1463067020.74835110 Poisson (858.97348s) stopped
T02 >> 1463067020.74847698 Hartree integrate/restrict (57.63779s) started
T02 << 1463067020.79101300 Hartree integrate/restrict (57.68033s) stopped
T02 >> 1463067020.79107809 Hartree integrate/restrict (57.68037s) started
T02 << 1463067021.12733293 Hartree integrate/restrict (58.01663s) stopped
T02 >> 1463067021.12741804 Atomic (1189.94337s) started
T02 >> 1463067021.13019204 XC Correction (0.00547s) started
T02 << 1463067021.13022089 XC Correction (0.00550s) stopped
T02 << 1463067031.39122009 Atomic (1200.20717s) stopped
T02 >> 1463067031.39134598 Communicate (814.22914s) started
T02 << 1463067038.46171689 Communicate (821.29951s) stopped
T02 << 1463067038.46174407 Hamiltonian (7240.06092s) stopped
T02 >> 1463067038.46176600 LCAO eigensolver (12581.61315s) started
T02 >> 1463067038.46177912 Potential matrix (270.74924s) started
T02 << 1463067039.90298200 Potential matrix (272.19044s) stopped
T02 >> 1463067039.90306807 DistributedAtomicCorrection (142.06924s) started
T02 << 1463067040.66775608 DistributedAtomicCorrection (142.83393s) stopped
T02 >> 1463067040.66780710 Distribute overlap matrix (1277.48928s) started
T02 >> 1463067040.66789007 blocked summation (894.16847s) started
T02 << 1463067046.01767993 blocked summation (899.51826s) stopped
T02 >> 1463067046.02708912 Scalapack redistribute (381.49328s) started
T02 << 1463067047.87534595 Scalapack redistribute (383.34154s) stopped
T02 << 1463067047.87543988 Distribute overlap matrix (1284.69692s) stopped
T02 >> 1463067047.87983894 Blacs Orbital Layouts (10370.88156s) started
T02 >> 1463067047.88823700 General diagonalize (10314.78627s) started
T02 << 1463067104.61293197 General diagonalize (10371.51096s) stopped
T02 >> 1463067104.61298299 Redistribute coefs (0.83308s) started
T02 << 1463067104.61875510 Redistribute coefs (0.83885s) stopped
T02 >> 1463067104.61880994 Send coefs to domains (53.64828s) started
T02 << 1463067104.77370095 Send coefs to domains (53.80317s) stopped
T02 << 1463067104.77411509 Blacs Orbital Layouts (10427.77583s) stopped
T02 >> 1463067104.77415204 Calculate projections (519.51814s) started
T02 << 1463067107.50563312 Calculate projections (522.24962s) stopped
T02 << 1463067107.50601411 LCAO eigensolver (12650.65739s) stopped
T02 >> 1463067108.87641001 Density (2904.69093s) started
T02 >> 1463067108.87642503 Pseudo density (2397.23762s) started
T02 >> 1463067108.87925100 Calculate density matrix (2186.87397s) started
T02 << 1463067123.40144992 Calculate density matrix (2201.39617s) stopped
T02 >> 1463067123.40152693 Construct density (207.24926s) started
T02 << 1463067124.73610306 Construct density (208.58383s) stopped
T02 >> 1463067124.75181508 Symmetrize density (0.01316s) started
T02 << 1463067124.75188494 Symmetrize density (0.01323s) stopped
T02 << 1463067124.75386500 Pseudo density (2413.11506s) stopped
T02 >> 1463067124.75393391 Atomic density matrices (445.58906s) started
T02 << 1463067127.56270409 Atomic density matrices (448.39783s) stopped
T02 >> 1463067127.56274796 Multipole moments (1.54685s) started
T02 << 1463067127.57411194 Multipole moments (1.55821s) stopped
T02 >> 1463067127.57413697 Normalize (0.99133s) started
T02 << 1463067127.57983208 Normalize (0.99703s) stopped
T02 >> 1463067127.57993698 Mix (59.31437s) started
T02 << 1463067127.96823311 Mix (59.70267s) stopped
T02 << 1463067127.96830606 Density (2923.78283s) stopped
T02 >> 1463067127.96833706 Hamiltonian (7240.06093s) started
T02 >> 1463067127.96835303 vbar (3.83804s) started
T02 << 1463067127.99891496 vbar (3.86860s) stopped
T02 >> 1463067127.99906802 XC 3D grid (4297.68419s) started
T02 >> 1463067128.54641008 van der Waals (4158.17917s) started
T02 >> 1463067128.65194011 semilocal (837.75452s) started
T02 << 1463067134.00868702 semilocal (843.11127s) stopped
T02 >> 1463067134.07653499 redistribute (422.83697s) started
T02 << 1463067135.10600805 redistribute (423.86644s) stopped
T02 >> 1463067135.10611892 libvdwxc nonlocal (2870.09841s) started
T02 << 1463067153.47583294 libvdwxc nonlocal (2888.46813s) stopped
T02 >> 1463067153.47589493 redistribute (423.86648s) started
T02 << 1463067155.06516790 redistribute (425.45576s) stopped
T02 << 1463067155.06647706 van der Waals (4184.69924s) stopped
T02 << 1463067155.48586297 XC 3D grid (4325.17099s) stopped
T02 >> 1463067155.48593307 Poisson (858.97358s) started
T02 << 1463067159.97371793 Poisson (863.46136s) stopped
T02 >> 1463067159.97378898 Hartree integrate/restrict (58.01667s) started
T02 << 1463067160.01625299 Hartree integrate/restrict (58.05913s) stopped
T02 >> 1463067160.01631808 Hartree integrate/restrict (58.05917s) started
T02 << 1463067160.33341193 Hartree integrate/restrict (58.37627s) stopped
T02 >> 1463067160.33351707 Atomic (1200.20720s) started
T02 >> 1463067160.33685207 XC Correction (0.00552s) started
T02 << 1463067160.33688903 XC Correction (0.00555s) stopped
T02 << 1463067170.25060606 Atomic (1210.12429s) stopped
T02 >> 1463067170.25073099 Communicate (821.29953s) started
T02 << 1463067176.96836400 Communicate (828.01716s) stopped
T02 << 1463067176.96838999 Hamiltonian (7289.06099s) stopped
T02 >> 1463067176.96841192 LCAO eigensolver (12650.65741s) started
T02 >> 1463067176.96842504 Potential matrix (272.19049s) started
T02 << 1463067178.41449809 Potential matrix (273.63656s) stopped
T02 >> 1463067178.41459894 DistributedAtomicCorrection (142.83397s) started
T02 << 1463067179.18565512 DistributedAtomicCorrection (143.60503s) stopped
T02 >> 1463067179.18576694 Distribute overlap matrix (1284.69693s) started
T02 >> 1463067179.18579292 blocked summation (899.51830s) started
T02 << 1463067184.56721497 blocked summation (904.89972s) stopped
T02 >> 1463067184.57647109 Scalapack redistribute (383.34160s) started
T02 << 1463067186.24610806 Scalapack redistribute (385.01124s) stopped
T02 << 1463067186.24619508 Distribute overlap matrix (1291.75736s) stopped
T02 >> 1463067186.25010204 Blacs Orbital Layouts (10427.77585s) started
T02 >> 1463067186.25863695 General diagonalize (10371.51101s) started
T02 << 1463067242.71964407 General diagonalize (10427.97201s) stopped
T02 >> 1463067242.71968699 Redistribute coefs (0.83889s) started
T02 << 1463067242.72468209 Redistribute coefs (0.84389s) stopped
T02 >> 1463067242.72472000 Send coefs to domains (53.80322s) started
T02 << 1463067244.19190907 Send coefs to domains (55.27041s) stopped
T02 << 1463067244.19238901 Blacs Orbital Layouts (10485.71814s) stopped
T02 >> 1463067244.19242001 Calculate projections (522.24969s) started
T02 << 1463067246.92948699 Calculate projections (524.98675s) stopped
T02 << 1463067246.92971110 LCAO eigensolver (12720.61871s) stopped
T02 << 1463067248.30263495 SCF-cycle (23202.24325s) stopped
T02 >> 1463067252.51544595 Force calculation (2828.67519s) started
T02 >> 1463067252.51553106 LCAO forces (2282.89468s) started
T02 >> 1463067252.51590800 Initial (0.00077s) started
T02 << 1463067252.51591897 Initial (0.00078s) stopped
T02 >> 1463067252.52281189 Get density matrix (1222.49235s) started
T02 << 1463067261.74320507 Get density matrix (1231.71274s) stopped
T02 >> 1463067261.74326992 Potential (320.91994s) started
T02 << 1463067271.47204208 Potential (330.64871s) stopped
T02 >> 1463067271.47209311 Get density matrix (1231.71279s) started
T02 << 1463067300.10229492 Get density matrix (1260.34299s) stopped
T02 >> 1463067300.10236597 Prepare TCI loop (78.24677s) started
T02 >> 1463067300.10293007 Get neighbors (71.02779s) started
T02 << 1463067302.11237693 Get neighbors (73.03724s) stopped
T02 >> 1463067302.11283302 broadcast dH (7.18201s) started
T02 << 1463067302.77819204 broadcast dH (7.84737s) stopped
T02 << 1463067302.77823496 Prepare TCI loop (80.92264s) stopped
T02 >> 1463067302.77825403 Not so complicated loop (211.27617s) started
T02 << 1463067309.01157689 Not so complicated loop (217.50949s) stopped
T02 >> 1463067309.13393497 Complicated loop (444.97217s) started
T02 << 1463067322.38159204 Complicated loop (458.21983s) stopped
T02 >> 1463067322.39690208 Wait for sum (0.00355s) started
T02 << 1463067322.39699697 Wait for sum (0.00365s) stopped
T02 << 1463067322.39701295 LCAO forces (2352.77617s) stopped
T02 << 1463067339.03524303 Force calculation (2915.19499s) stopped
T02 >> 1463067339.05327797 Initialization (4222.26956s) started
T02 << 1463067339.05348301 Initialization (4222.26976s) stopped
T02 >> 1463067339.05376792 Initialization (4222.26978s) started
T02 << 1463067339.05391502 Initialization (4222.26993s) stopped
T02 >> 1463067339.05406189 Initialization (4222.26994s) started
T02 << 1463067339.05420709 Initialization (4222.27009s) stopped
T02 >> 1463067359.40941811 Initialization (4222.27010s) started
T02 >> 1463067359.48998594 Basic WFS set positions (3.71381s) started
T02 >> 1463067359.49001098 Redistribute (0.01120s) started
T02 << 1463067359.49014401 Redistribute (0.01133s) stopped
T02 << 1463067359.62059903 Basic WFS set positions (3.84442s) stopped
T02 >> 1463067359.62063789 Basis functions set positions (70.56698s) started
T02 << 1463067361.91458392 Basis functions set positions (72.86093s) stopped
T02 >> 1463067361.91638088 TCI: Calculate S, T, P (652.76155s) started
T02 << 1463067382.89236808 TCI: Calculate S, T, P (673.73754s) stopped
T02 >> 1463067382.89245605 blocked summation (981.94326s) started
T02 << 1463067421.70201111 blocked summation (1020.75281s) stopped
T02 >> 1463067421.71127391 Scalapack redistribute (162.23992s) started
T02 << 1463067423.83092499 Scalapack redistribute (164.35957s) stopped
T02 >> 1463067423.83194804 blocked summation (1020.75287s) started
T02 << 1463067424.79679990 blocked summation (1021.71772s) stopped
T02 >> 1463067424.80620408 Scalapack redistribute (164.35963s) started
T02 << 1463067425.09643412 Scalapack redistribute (164.64986s) stopped
T02 >> 1463067425.09814596 Redistribute (0.04683s) started
T02 << 1463067425.09887290 Redistribute (0.04755s) stopped
T02 >> 1463067427.00760508 Redistribute (0.04757s) started
T02 << 1463067427.00829411 Redistribute (0.04826s) stopped
T02 >> 1463067427.03157401 LCAO WFS Initialize (2281.75301s) started
T02 >> 1463067427.03163290 Density initialize from wavefunctions (480.43014s) started
T02 >> 1463067427.03572607 Calculate density matrix (331.29010s) started
T02 << 1463067436.89828396 Calculate density matrix (341.15265s) stopped
T02 >> 1463067436.89835811 Construct density (44.15272s) started
T02 << 1463067438.24640989 Construct density (45.50077s) stopped
T02 >> 1463067438.26088095 Symmetrize density (0.00272s) started
T02 << 1463067438.26094508 Symmetrize density (0.00279s) stopped
T02 << 1463067441.49126005 Density initialize from wavefunctions (494.88977s) stopped
T02 >> 1463067441.49149299 Hamiltonian (1800.33590s) started
T02 >> 1463067441.49150991 vbar (0.82794s) started
T02 << 1463067441.51181006 vbar (0.84824s) stopped
T02 >> 1463067441.51191998 XC 3D grid (942.02971s) started
T02 >> 1463067442.06029010 van der Waals (911.81951s) started
T02 >> 1463067442.16494393 semilocal (185.70801s) started
T02 << 1463067447.62467790 semilocal (191.16774s) stopped
T02 >> 1463067447.69183111 redistribute (90.01004s) started
T02 << 1463067448.63700104 redistribute (90.95521s) stopped
T02 >> 1463067448.63704395 libvdwxc nonlocal (630.09868s) started
T02 << 1463067466.93077588 libvdwxc nonlocal (648.39241s) stopped
T02 >> 1463067466.93083405 redistribute (90.95524s) started
T02 << 1463067468.83325100 redistribute (92.85766s) stopped
T02 << 1463067468.83539104 van der Waals (938.59462s) stopped
T02 << 1463067469.25377798 XC 3D grid (969.77157s) stopped
T02 >> 1463067469.25381708 Poisson (366.18210s) started
T02 << 1463067479.02435303 Poisson (375.95264s) stopped
T02 >> 1463067479.02442503 Hartree integrate/restrict (12.98394s) started
T02 << 1463067479.06511402 Hartree integrate/restrict (13.02463s) stopped
T02 >> 1463067479.06516695 Hartree integrate/restrict (13.02466s) started
T02 << 1463067479.39145589 Hartree integrate/restrict (13.35095s) stopped
T02 >> 1463067479.39154196 Atomic (294.69484s) started
T02 >> 1463067479.39528489 XC Correction (0.00129s) started
T02 << 1463067479.39531589 XC Correction (0.00133s) stopped
T02 << 1463067490.14997792 Atomic (305.45328s) stopped
T02 >> 1463067490.15018296 Communicate (183.58339s) started
T02 << 1463067497.27159905 Communicate (190.70481s) stopped
T02 << 1463067497.27163506 Hamiltonian (1856.11604s) stopped
T02 << 1463067497.27165008 LCAO WFS Initialize (2351.99309s) stopped
T02 << 1463067497.28446507 Initialization (4360.14515s) stopped
T02 >> 1463067497.31345105 SCF-cycle (23202.24328s) started
T02 >> 1463067497.31349993 LCAO eigensolver (12720.61873s) started
T02 >> 1463067497.31351304 Potential matrix (273.63662s) started
T02 << 1463067498.75588894 Potential matrix (275.07899s) stopped
T02 >> 1463067498.75599504 DistributedAtomicCorrection (143.60507s) started
T02 << 1463067499.52987289 DistributedAtomicCorrection (144.37895s) stopped
T02 >> 1463067499.52992892 Distribute overlap matrix (1291.75737s) started
T02 >> 1463067499.52998090 blocked summation (904.89976s) started
T02 << 1463067504.82079697 blocked summation (910.19057s) stopped
T02 >> 1463067504.83145905 Scalapack redistribute (385.01129s) started
T02 << 1463067506.72235489 Scalapack redistribute (386.90218s) stopped
T02 << 1463067506.72242093 Distribute overlap matrix (1298.94986s) stopped
T02 >> 1463067506.72761512 Blacs Orbital Layouts (10485.71816s) started
T02 >> 1463067506.73596811 General diagonalize (10427.97205s) started
T02 << 1463067563.09045601 General diagonalize (10484.32654s) stopped
T02 >> 1463067563.09050703 Redistribute coefs (0.84392s) started
T02 << 1463067563.09569311 Redistribute coefs (0.84910s) stopped
T02 >> 1463067563.09574103 Send coefs to domains (55.27044s) started
T02 << 1463067563.22077203 Send coefs to domains (55.39547s) stopped
T02 << 1463067563.22129297 Blacs Orbital Layouts (10542.21184s) stopped
T02 >> 1463067563.22132897 Calculate projections (524.98680s) started
T02 << 1463067565.95700312 Calculate projections (527.72248s) stopped
T02 << 1463067565.95737410 LCAO eigensolver (12789.26260s) stopped
T02 >> 1463067567.31613493 Density (2923.78284s) started
T02 >> 1463067567.31615090 Pseudo density (2413.11512s) started
T02 >> 1463067567.31878090 Calculate density matrix (2201.39623s) started
T02 << 1463067582.51100302 Calculate density matrix (2216.58845s) stopped
T02 >> 1463067582.51111102 Construct density (208.58390s) started
T02 << 1463067583.85258508 Construct density (209.92537s) stopped
T02 >> 1463067583.86863303 Symmetrize density (0.01325s) started
T02 << 1463067583.86870503 Symmetrize density (0.01332s) stopped
T02 << 1463067583.87057805 Pseudo density (2429.66955s) stopped
T02 >> 1463067583.87065005 Atomic density matrices (448.39786s) started
T02 << 1463067586.71774697 Atomic density matrices (451.24496s) stopped
T02 >> 1463067586.71778607 Multipole moments (1.55823s) started
T02 << 1463067586.72909093 Multipole moments (1.56953s) stopped
T02 >> 1463067586.72911406 Normalize (0.99711s) started
T02 << 1463067586.73487806 Normalize (1.00287s) stopped
T02 >> 1463067586.73495698 Mix (59.70274s) started
T02 << 1463067587.10638309 Mix (60.07417s) stopped
T02 << 1463067587.10645008 Density (2943.57316s) stopped
T02 >> 1463067587.10647988 Hamiltonian (7289.06100s) started
T02 >> 1463067587.10649490 vbar (3.86869s) started
T02 << 1463067587.14136910 vbar (3.90356s) stopped
T02 >> 1463067587.14155889 XC 3D grid (4325.17104s) started
T02 >> 1463067587.59812999 van der Waals (4184.69930s) started
T02 >> 1463067587.70528793 semilocal (843.11138s) started
T02 << 1463067593.13622689 semilocal (848.54232s) stopped
T02 >> 1463067593.20398593 redistribute (425.45582s) started
T02 << 1463067594.20057797 redistribute (426.45241s) stopped
T02 >> 1463067594.20066404 libvdwxc nonlocal (2888.46817s) started
T02 << 1463067613.17252111 libvdwxc nonlocal (2907.44003s) stopped
T02 >> 1463067613.17258310 redistribute (426.45248s) started
T02 << 1463067614.80715609 redistribute (428.08705s) stopped
T02 << 1463067614.80834794 van der Waals (4211.90952s) stopped
T02 << 1463067615.19634008 XC 3D grid (4353.22583s) stopped
T02 >> 1463067615.19638896 Poisson (863.46142s) started
T02 << 1463067619.62207794 Poisson (867.88711s) stopped
T02 >> 1463067619.62215805 Hartree integrate/restrict (58.37632s) started
T02 << 1463067619.65949297 Hartree integrate/restrict (58.41365s) stopped
T02 >> 1463067619.65959501 Hartree integrate/restrict (58.41372s) started
T02 << 1463067619.99733305 Hartree integrate/restrict (58.75146s) stopped
T02 >> 1463067619.99741006 Atomic (1210.12431s) started
T02 >> 1463067619.99997592 XC Correction (0.00557s) started
T02 << 1463067620.00000000 XC Correction (0.00559s) stopped
T02 << 1463067630.73838592 Atomic (1220.86529s) stopped
T02 >> 1463067630.73847389 Communicate (828.01718s) started
T02 << 1463067637.96759105 Communicate (835.24630s) stopped
T02 << 1463067637.96761703 Hamiltonian (7339.92214s) stopped
T02 >> 1463067637.96763897 LCAO eigensolver (12789.26262s) started
T02 >> 1463067637.96765089 Potential matrix (275.07906s) started
T02 << 1463067639.41236997 Potential matrix (276.52378s) stopped
T02 >> 1463067639.41244006 DistributedAtomicCorrection (144.37900s) started
T02 << 1463067640.18801498 DistributedAtomicCorrection (145.15457s) stopped
T02 >> 1463067640.18806005 Distribute overlap matrix (1298.94988s) started
T02 >> 1463067640.18810391 blocked summation (910.19061s) started
T02 << 1463067645.50887799 blocked summation (915.51139s) stopped
T02 >> 1463067645.51787996 Scalapack redistribute (386.90223s) started
T02 << 1463067647.50334096 Scalapack redistribute (388.88769s) stopped
T02 << 1463067647.50343204 Distribute overlap matrix (1306.26525s) stopped
T02 >> 1463067647.50828505 Blacs Orbital Layouts (10542.21186s) started
T02 >> 1463067647.51703310 General diagonalize (10484.32658s) started
T02 << 1463067701.03867888 General diagonalize (10537.84822s) stopped
T02 >> 1463067701.03872204 Redistribute coefs (0.84914s) started
T02 << 1463067701.04339099 Redistribute coefs (0.85381s) stopped
T02 >> 1463067701.04343104 Send coefs to domains (55.39556s) started
T02 << 1463067701.14685512 Send coefs to domains (55.49899s) stopped
T02 << 1463067701.14738011 Blacs Orbital Layouts (10595.85095s) stopped
T02 >> 1463067701.14740801 Calculate projections (527.72254s) started
T02 << 1463067703.88422298 Calculate projections (530.45936s) stopped
T02 << 1463067703.88457608 LCAO eigensolver (12855.17956s) stopped
T02 >> 1463067705.25252795 Density (2943.57317s) started
T02 >> 1463067705.25254393 Pseudo density (2429.66960s) started
T02 >> 1463067705.25524092 Calculate density matrix (2216.58853s) started
T02 << 1463067719.28309894 Calculate density matrix (2230.61639s) stopped
T02 >> 1463067719.28315496 Construct density (209.92543s) started
T02 << 1463067720.62435794 Construct density (211.26664s) stopped
T02 >> 1463067720.64234209 Symmetrize density (0.01334s) started
T02 << 1463067720.64239907 Symmetrize density (0.01339s) stopped
T02 << 1463067720.64467311 Pseudo density (2445.06173s) stopped
T02 >> 1463067720.64472795 Atomic density matrices (451.24499s) started
T02 << 1463067723.49621701 Atomic density matrices (454.09648s) stopped
T02 >> 1463067723.49624896 Multipole moments (1.56955s) started
T02 << 1463067723.50749612 Multipole moments (1.58080s) stopped
T02 >> 1463067723.50751996 Normalize (1.00293s) started
T02 << 1463067723.51483893 Normalize (1.01025s) stopped
T02 >> 1463067723.51487803 Mix (60.07423s) started
T02 << 1463067723.90041900 Mix (60.45977s) stopped
T02 << 1463067723.90046906 Density (2962.22111s) stopped
T02 >> 1463067723.90049696 Hamiltonian (7339.92215s) started
T02 >> 1463067723.90051103 vbar (3.90369s) started
T02 << 1463067723.92418194 vbar (3.92736s) stopped
T02 >> 1463067723.92426705 XC 3D grid (4353.22586s) started
T02 >> 1463067724.49457598 van der Waals (4211.90956s) started
T02 >> 1463067724.60065794 semilocal (848.54239s) started
T02 << 1463067729.96027493 semilocal (853.90201s) stopped
T02 >> 1463067730.02712893 redistribute (428.08713s) started
T02 << 1463067731.08266592 redistribute (429.14267s) stopped
T02 >> 1463067731.08275008 libvdwxc nonlocal (2907.44007s) started
T02 << 1463067750.08187890 libvdwxc nonlocal (2926.43920s) stopped
T02 >> 1463067750.08194590 redistribute (429.14274s) started
T02 << 1463067751.70154500 redistribute (430.76234s) stopped
T02 << 1463067751.70261502 van der Waals (4239.11760s) stopped
T02 << 1463067752.09299302 XC 3D grid (4381.39459s) stopped
T02 >> 1463067752.09304309 Poisson (867.88717s) started
T02 << 1463067756.48324299 Poisson (872.27737s) stopped
T02 >> 1463067756.48330808 Hartree integrate/restrict (58.75150s) started
T02 << 1463067756.52936101 Hartree integrate/restrict (58.79755s) stopped
T02 >> 1463067756.52943301 Hartree integrate/restrict (58.79760s) started
T02 << 1463067756.85110903 Hartree integrate/restrict (59.11927s) stopped
T02 >> 1463067756.85120106 Atomic (1220.86531s) started
T02 >> 1463067756.85400105 XC Correction (0.00560s) started
T02 << 1463067756.85402989 XC Correction (0.00563s) stopped
T02 << 1463067767.45378399 Atomic (1231.46790s) stopped
T02 >> 1463067767.45388007 Communicate (835.24632s) started
T02 << 1463067774.92353201 Communicate (842.71597s) stopped
T02 << 1463067774.92356491 Hamiltonian (7390.94522s) stopped
T02 >> 1463067774.92358899 LCAO eigensolver (12855.17958s) started
T02 >> 1463067774.92360306 Potential matrix (276.52382s) started
T02 << 1463067776.37320304 Potential matrix (277.97342s) stopped
T02 >> 1463067776.37328911 DistributedAtomicCorrection (145.15461s) started
T02 << 1463067777.15815401 DistributedAtomicCorrection (145.93947s) stopped
T02 >> 1463067777.15820694 Distribute overlap matrix (1306.26526s) started
T02 >> 1463067777.15825796 blocked summation (915.51144s) started
T02 << 1463067782.41674209 blocked summation (920.76992s) stopped
T02 >> 1463067782.42629790 Scalapack redistribute (388.88775s) started
T02 << 1463067784.39316392 Scalapack redistribute (390.85461s) stopped
T02 << 1463067784.39330101 Distribute overlap matrix (1313.50036s) stopped
T02 >> 1463067784.39798188 Blacs Orbital Layouts (10595.85097s) started
T02 >> 1463067784.40670204 General diagonalize (10537.84826s) started
T02 << 1463067842.52851295 General diagonalize (10595.97007s) stopped
T02 >> 1463067842.52856493 Redistribute coefs (0.85384s) started
T02 << 1463067842.53366995 Redistribute coefs (0.85894s) stopped
T02 >> 1463067842.53371811 Send coefs to domains (55.49903s) started
T02 << 1463067844.13079500 Send coefs to domains (57.09610s) stopped
T02 << 1463067844.13114810 Blacs Orbital Layouts (10655.58414s) stopped
T02 >> 1463067844.13118100 Calculate projections (530.45940s) started
T02 << 1463067846.88996410 Calculate projections (533.21818s) stopped
T02 << 1463067846.89036107 LCAO eigensolver (12927.14635s) stopped
T02 >> 1463067848.23990607 Density (2962.22113s) started
T02 >> 1463067848.23992109 Pseudo density (2445.06177s) started
T02 >> 1463067848.24256897 Calculate density matrix (2230.61642s) started
T02 << 1463067862.28995109 Calculate density matrix (2244.66381s) stopped
T02 >> 1463067862.29003596 Construct density (211.26669s) started
T02 << 1463067863.62573099 Construct density (212.60238s) stopped
T02 >> 1463067863.64355493 Symmetrize density (0.01341s) started
T02 << 1463067863.64360905 Symmetrize density (0.01346s) stopped
T02 << 1463067863.64587212 Pseudo density (2460.46772s) stopped
T02 >> 1463067863.64592505 Atomic density matrices (454.09650s) started
T02 << 1463067866.57603312 Atomic density matrices (457.02661s) stopped
T02 >> 1463067866.57606602 Multipole moments (1.58081s) started
T02 << 1463067866.58742595 Multipole moments (1.59217s) stopped
T02 >> 1463067866.58745003 Normalize (1.01028s) started
T02 << 1463067866.59398508 Normalize (1.01681s) stopped
T02 >> 1463067866.59402394 Mix (60.45982s) started
T02 << 1463067866.98136902 Mix (60.84717s) stopped
T02 << 1463067866.98143291 Density (2980.96266s) stopped
T02 >> 1463067866.98146200 Hamiltonian (7390.94523s) started
T02 >> 1463067866.98147798 vbar (3.92740s) started
T02 << 1463067867.00116491 vbar (3.94709s) stopped
T02 >> 1463067867.00125694 XC 3D grid (4381.39463s) started
T02 >> 1463067867.48870397 van der Waals (4239.11763s) started
T02 >> 1463067867.58704305 semilocal (853.90214s) started
T02 << 1463067873.00859594 semilocal (859.32369s) stopped
T02 >> 1463067873.09153795 redistribute (430.76242s) started
T02 << 1463067874.08715296 redistribute (431.75803s) stopped
T02 >> 1463067874.08722305 libvdwxc nonlocal (2926.43925s) started
T02 << 1463067892.69462299 libvdwxc nonlocal (2945.04665s) stopped
T02 >> 1463067892.69467092 redistribute (431.75809s) started
T02 << 1463067894.64982390 redistribute (433.71324s) stopped
T02 << 1463067894.65118408 van der Waals (4266.28011s) stopped
T02 << 1463067895.03570008 XC 3D grid (4409.42907s) stopped
T02 >> 1463067895.03574109 Poisson (872.27741s) started
T02 << 1463067899.43742800 Poisson (876.67910s) stopped
T02 >> 1463067899.43754601 Hartree integrate/restrict (59.11931s) started
T02 << 1463067899.47309399 Hartree integrate/restrict (59.15486s) stopped
T02 >> 1463067899.47316003 Hartree integrate/restrict (59.15490s) started
T02 << 1463067899.80756092 Hartree integrate/restrict (59.48931s) stopped
T02 >> 1463067899.80764008 Atomic (1231.46792s) started
T02 >> 1463067899.81006408 XC Correction (0.00564s) started
T02 << 1463067899.81008601 XC Correction (0.00567s) stopped
T02 << 1463067909.87128806 Atomic (1241.53157s) stopped
T02 >> 1463067909.87139392 Communicate (842.71599s) started
T02 << 1463067917.02104306 Communicate (849.86564s) stopped
T02 << 1463067917.02109408 Hamiltonian (7440.98486s) stopped
T02 >> 1463067917.02111793 LCAO eigensolver (12927.14637s) started
T02 >> 1463067917.02113104 Potential matrix (277.97347s) started
T02 << 1463067918.46041989 Potential matrix (279.41275s) stopped
T02 >> 1463067918.46050501 DistributedAtomicCorrection (145.93952s) started
T02 << 1463067919.22586107 DistributedAtomicCorrection (146.70487s) stopped
T02 >> 1463067919.22590089 Distribute overlap matrix (1313.50037s) started
T02 >> 1463067919.22594595 blocked summation (920.76996s) started
T02 << 1463067924.57578993 blocked summation (926.11981s) stopped
T02 >> 1463067924.58541393 Scalapack redistribute (390.85469s) started
T02 << 1463067926.52571511 Scalapack redistribute (392.79499s) stopped
T02 << 1463067926.52579093 Distribute overlap matrix (1320.80026s) stopped
T02 >> 1463067926.52993393 Blacs Orbital Layouts (10655.58416s) started
T02 >> 1463067926.53809690 General diagonalize (10595.97011s) started
T02 << 1463067981.90695310 General diagonalize (10651.33897s) stopped
T02 >> 1463067981.90700507 Redistribute coefs (0.85898s) started
T02 << 1463067981.91234493 Redistribute coefs (0.86432s) stopped
T02 >> 1463067981.91239405 Send coefs to domains (57.09615s) started
T02 << 1463067982.02176595 Send coefs to domains (57.20552s) stopped
T02 << 1463067982.02236104 Blacs Orbital Layouts (10711.07658s) stopped
T02 >> 1463067982.02239799 Calculate projections (533.21823s) started
T02 << 1463067984.75579906 Calculate projections (535.95163s) stopped
T02 << 1463067984.75621295 LCAO eigensolver (12994.88146s) stopped
T02 >> 1463067986.10137701 Density (2980.96267s) started
T02 >> 1463067986.10139298 Pseudo density (2460.46777s) started
T02 >> 1463067986.10358596 Calculate density matrix (2244.66386s) started
T02 << 1463068000.19574904 Calculate density matrix (2258.75603s) stopped
T02 >> 1463068000.19585991 Construct density (212.60243s) started
T02 << 1463068001.53794003 Construct density (213.94451s) stopped
T02 >> 1463068001.55373502 Symmetrize density (0.01349s) started
T02 << 1463068001.55380297 Symmetrize density (0.01355s) stopped
T02 << 1463068001.55578899 Pseudo density (2475.92216s) stopped
T02 >> 1463068001.55585694 Atomic density matrices (457.02664s) started
T02 << 1463068004.39387488 Atomic density matrices (459.86466s) stopped
T02 >> 1463068004.39392090 Multipole moments (1.59219s) started
T02 << 1463068004.40581989 Multipole moments (1.60409s) stopped
T02 >> 1463068004.40584397 Normalize (1.01684s) started
T02 << 1463068004.41171598 Normalize (1.02271s) stopped
T02 >> 1463068004.41178012 Mix (60.84723s) started
T02 << 1463068004.81860399 Mix (61.25405s) stopped
T02 << 1463068004.81868410 Density (2999.67998s) stopped
T02 >> 1463068004.81872106 Hamiltonian (7440.98488s) started
T02 >> 1463068004.81873798 vbar (3.94714s) started
T02 << 1463068004.84360695 vbar (3.97201s) stopped
T02 >> 1463068004.84369397 XC 3D grid (4409.42910s) started
T02 >> 1463068005.47041798 van der Waals (4266.28018s) started
T02 >> 1463068005.56930494 semilocal (859.32383s) started
T02 << 1463068010.94329309 semilocal (864.69782s) stopped
T02 >> 1463068011.01467800 redistribute (433.71333s) started
T02 << 1463068012.08776402 redistribute (434.78641s) stopped
T02 >> 1463068012.08787107 libvdwxc nonlocal (2945.04669s) started
T02 << 1463068030.41693497 libvdwxc nonlocal (2963.37575s) stopped
T02 >> 1463068030.41701102 redistribute (434.78647s) started
T02 << 1463068032.54568696 redistribute (436.91514s) stopped
T02 << 1463068032.54711509 van der Waals (4293.35687s) stopped
T02 << 1463068032.93644309 XC 3D grid (4437.52185s) stopped
T02 >> 1463068032.93648410 Poisson (876.67920s) started
T02 << 1463068037.60139990 Poisson (881.34411s) stopped
T02 >> 1463068037.60149789 Hartree integrate/restrict (59.48934s) started
T02 << 1463068037.63803911 Hartree integrate/restrict (59.52588s) stopped
T02 >> 1463068037.63809204 Hartree integrate/restrict (59.52592s) started
T02 << 1463068037.98621297 Hartree integrate/restrict (59.87404s) stopped
T02 >> 1463068037.98628807 Atomic (1241.53160s) started
T02 >> 1463068037.98875403 XC Correction (0.00568s) started
T02 << 1463068037.98877406 XC Correction (0.00570s) stopped
T02 << 1463068047.69645000 Atomic (1251.24176s) stopped
T02 >> 1463068047.69655490 Communicate (849.86568s) started
T02 << 1463068054.51084304 Communicate (856.67997s) stopped
T02 << 1463068054.51086998 Hamiltonian (7490.67703s) stopped
T02 >> 1463068054.51089001 LCAO eigensolver (12994.88148s) started
T02 >> 1463068054.51090288 Potential matrix (279.41280s) started
T02 << 1463068055.95060205 Potential matrix (280.85250s) stopped
T02 >> 1463068055.95067501 DistributedAtomicCorrection (146.70491s) started
T02 << 1463068056.74781609 DistributedAtomicCorrection (147.50205s) stopped
T02 >> 1463068056.74791002 Distribute overlap matrix (1320.80027s) started
T02 >> 1463068056.74793291 blocked summation (926.11984s) started
T02 << 1463068062.06384397 blocked summation (931.43575s) stopped
T02 >> 1463068062.07330108 Scalapack redistribute (392.79504s) started
T02 << 1463068063.85807109 Scalapack redistribute (394.57981s) stopped
T02 << 1463068063.85816097 Distribute overlap matrix (1327.91052s) stopped
T02 >> 1463068063.86256289 Blacs Orbital Layouts (10711.07660s) started
T02 >> 1463068063.87099695 General diagonalize (10651.33901s) started
T02 << 1463068119.57836699 General diagonalize (10707.04638s) stopped
T02 >> 1463068119.57840896 Redistribute coefs (0.86436s) started
T02 << 1463068119.58296800 Redistribute coefs (0.86892s) stopped
T02 >> 1463068119.58302999 Send coefs to domains (57.20560s) started
T02 << 1463068119.67860293 Send coefs to domains (57.30118s) stopped
T02 << 1463068119.67909694 Blacs Orbital Layouts (10766.89314s) stopped
T02 >> 1463068119.67913008 Calculate projections (535.95169s) started
T02 << 1463068122.41289306 Calculate projections (538.68545s) stopped
T02 << 1463068122.41322899 LCAO eigensolver (13062.78382s) stopped
T02 << 1463068123.78802490 SCF-cycle (23828.71785s) stopped
T02 >> 1463068127.96411204 Force calculation (2915.19501s) started
T02 >> 1463068127.96419191 LCAO forces (2352.77618s) started
T02 >> 1463068127.96456194 Initial (0.00079s) started
T02 << 1463068127.96457291 Initial (0.00080s) stopped
T02 >> 1463068127.97152495 Get density matrix (1260.34304s) started
T02 << 1463068137.13622594 Get density matrix (1269.50774s) stopped
T02 >> 1463068137.13629293 Potential (330.64875s) started
T02 << 1463068146.84536791 Potential (340.35783s) stopped
T02 >> 1463068146.84542108 Get density matrix (1269.50779s) started
T02 << 1463068175.09488797 Get density matrix (1297.75726s) stopped
T02 >> 1463068175.09497309 Prepare TCI loop (80.92265s) started
T02 >> 1463068175.09555101 Get neighbors (73.03729s) started
T02 << 1463068177.10493898 Get neighbors (75.04668s) stopped
T02 >> 1463068177.10587406 broadcast dH (7.84740s) started
T02 << 1463068177.78416204 broadcast dH (8.52569s) stopped
T02 << 1463068177.78420401 Prepare TCI loop (83.61188s) stopped
T02 >> 1463068177.78422308 Not so complicated loop (217.50953s) started
T02 << 1463068184.01775789 Not so complicated loop (223.74306s) stopped
T02 >> 1463068184.14063692 Complicated loop (458.21987s) started
T02 << 1463068197.35399199 Complicated loop (471.43322s) stopped
T02 >> 1463068197.36290002 Wait for sum (0.00366s) started
T02 << 1463068197.36298800 Wait for sum (0.00375s) stopped
T02 << 1463068197.36300397 LCAO forces (2422.17499s) stopped
T02 << 1463068213.97936010 Force calculation (3001.21026s) stopped
T02 >> 1463068213.99740791 Initialization (4360.14517s) started
T02 << 1463068213.99761105 Initialization (4360.14537s) stopped
T02 >> 1463068213.99789310 Initialization (4360.14539s) started
T02 << 1463068213.99804091 Initialization (4360.14554s) stopped
T02 >> 1463068213.99818707 Initialization (4360.14555s) started
T02 << 1463068213.99832892 Initialization (4360.14570s) stopped
T02 >> 1463068234.30469298 Initialization (4360.14572s) started
T02 >> 1463068234.48678899 Basic WFS set positions (3.84446s) started
T02 >> 1463068234.48681307 Redistribute (0.01135s) started
T02 << 1463068234.48694897 Redistribute (0.01148s) stopped
T02 << 1463068234.61820292 Basic WFS set positions (3.97587s) stopped
T02 >> 1463068234.61823201 Basis functions set positions (72.86096s) started
T02 << 1463068236.94791603 Basis functions set positions (75.19064s) stopped
T02 >> 1463068236.95009089 TCI: Calculate S, T, P (673.73757s) started
T02 << 1463068257.76478004 TCI: Calculate S, T, P (694.55226s) stopped
T02 >> 1463068257.76487494 blocked summation (1021.71776s) started
T02 << 1463068295.85015202 blocked summation (1059.80303s) stopped
T02 >> 1463068295.85943103 Scalapack redistribute (164.64990s) started
T02 << 1463068298.15061092 Scalapack redistribute (166.94108s) stopped
T02 >> 1463068298.15162802 blocked summation (1059.80307s) started
T02 << 1463068299.09622502 blocked summation (1060.74766s) stopped
T02 >> 1463068299.10489511 Scalapack redistribute (166.94113s) started
T02 << 1463068299.39627004 Scalapack redistribute (167.23251s) stopped
T02 >> 1463068299.39829397 Redistribute (0.04828s) started
T02 << 1463068299.39902592 Redistribute (0.04901s) stopped
T02 >> 1463068301.20274901 Redistribute (0.04903s) started
T02 << 1463068301.20334697 Redistribute (0.04963s) stopped
T02 >> 1463068301.21674490 LCAO WFS Initialize (2351.99311s) started
T02 >> 1463068301.21680808 Density initialize from wavefunctions (494.88981s) started
T02 >> 1463068301.22103906 Calculate density matrix (341.15270s) started
T02 << 1463068311.10327911 Calculate density matrix (351.03494s) stopped
T02 >> 1463068311.10332990 Construct density (45.50082s) started
T02 << 1463068312.43928695 Construct density (46.83678s) stopped
T02 >> 1463068312.45342302 Symmetrize density (0.00280s) started
T02 << 1463068312.45348001 Symmetrize density (0.00286s) stopped
T02 << 1463068315.57917500 Density initialize from wavefunctions (509.25217s) stopped
T02 >> 1463068315.57940602 Hamiltonian (1856.11605s) started
T02 >> 1463068315.57942295 vbar (0.84830s) started
T02 << 1463068315.59405398 vbar (0.86294s) stopped
T02 >> 1463068315.59415889 XC 3D grid (969.77160s) started
T02 >> 1463068316.12534404 van der Waals (938.59470s) started
T02 >> 1463068316.22465205 semilocal (191.16779s) started
T02 << 1463068321.63629699 semilocal (196.57944s) stopped
T02 >> 1463068321.70769405 redistribute (92.85775s) started
T02 << 1463068322.71342111 redistribute (93.86348s) stopped
T02 >> 1463068322.71346307 libvdwxc nonlocal (648.39245s) started
T02 << 1463068341.03116298 libvdwxc nonlocal (666.71015s) stopped
T02 >> 1463068341.03123498 redistribute (93.86352s) started
T02 << 1463068343.02399993 redistribute (95.85628s) stopped
T02 << 1463068343.02553391 van der Waals (965.49489s) stopped
T02 << 1463068343.44172001 XC 3D grid (997.61916s) stopped
T02 >> 1463068343.44176006 Poisson (375.95269s) started
T02 << 1463068355.01176691 Poisson (387.52270s) stopped
T02 >> 1463068355.01182508 Hartree integrate/restrict (13.35099s) started
T02 << 1463068355.04484701 Hartree integrate/restrict (13.38401s) stopped
T02 >> 1463068355.04497790 Hartree integrate/restrict (13.38410s) started
T02 << 1463068355.40356112 Hartree integrate/restrict (13.74268s) stopped
T02 >> 1463068355.40363789 Atomic (305.45330s) started
T02 >> 1463068355.40688705 XC Correction (0.00134s) started
T02 << 1463068355.40690494 XC Correction (0.00136s) stopped
T02 << 1463068366.39722490 Atomic (316.44689s) stopped
T02 >> 1463068366.39736700 Communicate (190.70483s) started
T02 << 1463068373.89292312 Communicate (198.20039s) stopped
T02 << 1463068373.89295602 Hamiltonian (1914.42960s) stopped
T02 << 1463068373.89297009 LCAO WFS Initialize (2424.66933s) stopped
T02 << 1463068373.90517592 Initialization (4499.74620s) stopped
T02 >> 1463068373.93225908 SCF-cycle (23828.71787s) started
T02 >> 1463068373.93230295 LCAO eigensolver (13062.78384s) started
T02 >> 1463068373.93231606 Potential matrix (280.85255s) started
T02 << 1463068375.36446595 Potential matrix (282.28469s) stopped
T02 >> 1463068375.36453700 DistributedAtomicCorrection (147.50208s) started
T02 << 1463068376.14241099 DistributedAtomicCorrection (148.27996s) stopped
T02 >> 1463068376.14245605 Distribute overlap matrix (1327.91054s) started
T02 >> 1463068376.14250302 blocked summation (931.43578s) started
T02 << 1463068381.55467796 blocked summation (936.84796s) stopped
T02 >> 1463068381.56426811 Scalapack redistribute (394.57986s) started
T02 << 1463068383.45883608 Scalapack redistribute (396.47443s) stopped
T02 << 1463068383.45893312 Distribute overlap matrix (1335.22701s) stopped
T02 >> 1463068383.46287298 Blacs Orbital Layouts (10766.89315s) started
T02 >> 1463068383.47076011 General diagonalize (10707.04641s) started
T02 << 1463068443.58033991 General diagonalize (10767.15599s) stopped
T02 >> 1463068443.58039188 Redistribute coefs (0.86897s) started
T02 << 1463068443.58570290 Redistribute coefs (0.87428s) stopped
T02 >> 1463068443.58575201 Send coefs to domains (57.30121s) started
T02 << 1463068444.23681903 Send coefs to domains (57.95228s) stopped
T02 << 1463068444.23712707 Blacs Orbital Layouts (10827.66741s) stopped
T02 >> 1463068444.23716211 Calculate projections (538.68550s) started
T02 << 1463068446.97006392 Calculate projections (541.41840s) stopped
T02 << 1463068446.97053289 LCAO eigensolver (13135.82207s) stopped
T02 >> 1463068448.25521207 Density (2999.67999s) started
T02 >> 1463068448.25522804 Pseudo density (2475.92222s) started
T02 >> 1463068448.25908089 Calculate density matrix (2258.75610s) started
T02 << 1463068463.36023498 Calculate density matrix (2273.85726s) stopped
T02 >> 1463068463.36032510 Construct density (213.94458s) started
T02 << 1463068464.69950294 Construct density (215.28376s) stopped
T02 >> 1463068464.71585202 Symmetrize density (0.01358s) started
T02 << 1463068464.71591902 Symmetrize density (0.01364s) stopped
T02 << 1463068464.71823692 Pseudo density (2492.38523s) stopped
T02 >> 1463068464.71830606 Atomic density matrices (459.86469s) started
T02 << 1463068467.54633403 Atomic density matrices (462.69271s) stopped
T02 >> 1463068467.54637289 Multipole moments (1.60410s) started
T02 << 1463068467.55769491 Multipole moments (1.61543s) stopped
T02 >> 1463068467.55771899 Normalize (1.02276s) started
T02 << 1463068467.56503606 Normalize (1.03008s) stopped
T02 >> 1463068467.56508493 Mix (61.25413s) started
T02 << 1463068467.93867803 Mix (61.62772s) stopped
T02 << 1463068467.93873096 Density (3019.36351s) stopped
T02 >> 1463068467.93875909 Hamiltonian (7490.67704s) started
T02 >> 1463068467.93877292 vbar (3.97205s) started
T02 << 1463068467.96057200 vbar (3.99385s) stopped
T02 >> 1463068467.96067810 XC 3D grid (4437.52188s) started
T02 >> 1463068468.53877211 van der Waals (4293.35694s) started
T02 >> 1463068468.65100503 semilocal (864.69795s) started
T02 << 1463068474.09613299 semilocal (870.14308s) stopped
T02 >> 1463068474.16447592 redistribute (436.91524s) started
T02 << 1463068475.08077908 redistribute (437.83154s) stopped
T02 >> 1463068475.08083105 libvdwxc nonlocal (2963.37581s) started
T02 << 1463068494.07545209 libvdwxc nonlocal (2982.37043s) stopped
T02 >> 1463068494.07553196 redistribute (437.83158s) started
T02 << 1463068495.63113999 redistribute (439.38719s) stopped
T02 << 1463068495.63244796 van der Waals (4320.45062s) stopped
T02 << 1463068496.04956198 XC 3D grid (4465.61077s) stopped
T02 >> 1463068496.04961109 Poisson (881.34419s) started
T02 << 1463068502.13799310 Poisson (887.43257s) stopped
T02 >> 1463068502.13807607 Hartree integrate/restrict (59.87407s) started
T02 << 1463068502.17944407 Hartree integrate/restrict (59.91544s) stopped
T02 >> 1463068502.17951488 Hartree integrate/restrict (59.91549s) started
T02 << 1463068502.51363611 Hartree integrate/restrict (60.24961s) stopped
T02 >> 1463068502.51372790 Atomic (1251.24178s) started
T02 >> 1463068502.51658201 XC Correction (0.00571s) started
T02 << 1463068502.51659703 XC Correction (0.00573s) stopped
T02 << 1463068513.53103495 Atomic (1262.25909s) stopped
T02 >> 1463068513.53115010 Communicate (856.67998s) started
T02 << 1463068521.07048607 Communicate (864.21932s) stopped
T02 << 1463068521.07051110 Hamiltonian (7543.80879s) stopped
T02 >> 1463068521.07053208 LCAO eigensolver (13135.82209s) started
T02 >> 1463068521.07054496 Potential matrix (282.28473s) started
T02 << 1463068522.50155091 Potential matrix (283.71574s) stopped
T02 >> 1463068522.50165701 DistributedAtomicCorrection (148.28000s) started
T02 << 1463068523.26818991 DistributedAtomicCorrection (149.04653s) stopped
T02 >> 1463068523.26823711 Distribute overlap matrix (1335.22703s) started
T02 >> 1463068523.26827908 blocked summation (936.84799s) started
T02 << 1463068528.58483791 blocked summation (942.16455s) stopped
T02 >> 1463068528.59443998 Scalapack redistribute (396.47449s) started
T02 << 1463068530.62654090 Scalapack redistribute (398.50659s) stopped
T02 << 1463068530.62663698 Distribute overlap matrix (1342.58543s) stopped
T02 >> 1463068530.63104200 Blacs Orbital Layouts (10827.66743s) started
T02 >> 1463068530.63883996 General diagonalize (10767.15603s) started
T02 << 1463068588.51178098 General diagonalize (10825.02898s) stopped
T02 >> 1463068588.51183295 Redistribute coefs (0.87432s) started
T02 << 1463068588.51730204 Redistribute coefs (0.87978s) stopped
T02 >> 1463068588.51735806 Send coefs to domains (57.95235s) started
T02 << 1463068588.60654998 Send coefs to domains (58.04155s) stopped
T02 << 1463068588.60677600 Blacs Orbital Layouts (10885.64316s) stopped
T02 >> 1463068588.60681391 Calculate projections (541.41846s) started
T02 << 1463068591.33946109 Calculate projections (544.15111s) stopped
T02 << 1463068591.33967209 LCAO eigensolver (13206.09123s) stopped
T02 >> 1463068592.63250208 Density (3019.36353s) started
T02 >> 1463068592.63251805 Pseudo density (2492.38528s) started
T02 >> 1463068592.63517690 Calculate density matrix (2273.85732s) started
T02 << 1463068606.80415297 Calculate density matrix (2288.02630s) stopped
T02 >> 1463068606.80421591 Construct density (215.28381s) started
T02 << 1463068608.14018989 Construct density (216.61979s) stopped
T02 >> 1463068608.15616202 Symmetrize density (0.01366s) started
T02 << 1463068608.15622902 Symmetrize density (0.01373s) stopped
T02 << 1463068608.15852690 Pseudo density (2507.91129s) stopped
T02 >> 1463068608.15859795 Atomic density matrices (462.69275s) started
T02 << 1463068611.06054091 Atomic density matrices (465.59469s) stopped
T02 >> 1463068611.06058097 Multipole moments (1.61544s) started
T02 << 1463068611.07221293 Multipole moments (1.62708s) stopped
T02 >> 1463068611.07223701 Normalize (1.03011s) started
T02 << 1463068611.07869411 Normalize (1.03657s) stopped
T02 >> 1463068611.07874298 Mix (61.62777s) started
T02 << 1463068611.46851897 Mix (62.01755s) stopped
T02 << 1463068611.46858811 Density (3038.19961s) stopped
T02 >> 1463068611.46861792 Hamiltonian (7543.80880s) started
T02 >> 1463068611.46863294 vbar (3.99392s) started
T02 << 1463068611.49794507 vbar (4.02323s) stopped
T02 >> 1463068611.49810290 XC 3D grid (4465.61081s) started
T02 >> 1463068611.95015407 van der Waals (4320.45067s) started
T02 >> 1463068612.06192493 semilocal (870.14316s) started
T02 << 1463068617.54402995 semilocal (875.62526s) stopped
T02 >> 1463068617.61007309 redistribute (439.38723s) started
T02 << 1463068618.50106692 redistribute (440.27823s) stopped
T02 >> 1463068618.50111890 libvdwxc nonlocal (2982.37049s) started
T02 << 1463068637.12425590 libvdwxc nonlocal (3000.99363s) stopped
T02 >> 1463068637.12432694 redistribute (440.27827s) started
T02 << 1463068638.74515295 redistribute (441.89909s) stopped
T02 << 1463068638.74640012 van der Waals (4347.24691s) stopped
T02 << 1463068639.16484404 XC 3D grid (4493.27755s) stopped
T02 >> 1463068639.16489410 Poisson (887.43263s) started
T02 << 1463068645.20942593 Poisson (893.47716s) stopped
T02 >> 1463068645.20948291 Hartree integrate/restrict (60.24965s) started
T02 << 1463068645.25170398 Hartree integrate/restrict (60.29187s) stopped
T02 >> 1463068645.25180507 Hartree integrate/restrict (60.29194s) started
T02 << 1463068645.58514094 Hartree integrate/restrict (60.62528s) stopped
T02 >> 1463068645.58521605 Atomic (1262.25912s) started
T02 >> 1463068645.58767891 XC Correction (0.00574s) started
T02 << 1463068645.58769703 XC Correction (0.00575s) stopped
T02 << 1463068656.48295212 Atomic (1273.15685s) stopped
T02 >> 1463068656.48302698 Communicate (864.21934s) started
T02 << 1463068664.19961309 Communicate (871.93592s) stopped
T02 << 1463068664.19968510 Hamiltonian (7596.53987s) stopped
T02 >> 1463068664.19970798 LCAO eigensolver (13206.09125s) started
T02 >> 1463068664.19972110 Potential matrix (283.71580s) started
T02 << 1463068665.64732409 Potential matrix (285.16340s) stopped
T02 >> 1463068665.64741111 DistributedAtomicCorrection (149.04657s) started
T02 << 1463068666.43514204 DistributedAtomicCorrection (149.83430s) stopped
T02 >> 1463068666.43518591 Distribute overlap matrix (1342.58544s) started
T02 >> 1463068666.43523502 blocked summation (942.16459s) started
T02 << 1463068671.93111706 blocked summation (947.66047s) stopped
T02 >> 1463068671.94067788 Scalapack redistribute (398.50665s) started
T02 << 1463068673.67751288 Scalapack redistribute (400.24349s) stopped
T02 << 1463068673.67758489 Distribute overlap matrix (1349.82784s) stopped
T02 >> 1463068673.68180609 Blacs Orbital Layouts (10885.64318s) started
T02 >> 1463068673.68994188 General diagonalize (10825.02902s) started
T02 << 1463068730.90304399 General diagonalize (10882.24212s) stopped
T02 >> 1463068730.90308690 Redistribute coefs (0.87983s) started
T02 << 1463068730.90781498 Redistribute coefs (0.88456s) stopped
T02 >> 1463068730.90785289 Send coefs to domains (58.04159s) started
T02 << 1463068731.11480498 Send coefs to domains (58.24854s) stopped
T02 << 1463068731.11503005 Blacs Orbital Layouts (10943.07640s) stopped
T02 >> 1463068731.11506391 Calculate projections (544.15117s) started
T02 << 1463068733.85666800 Calculate projections (546.89277s) stopped
T02 << 1463068733.85685110 LCAO eigensolver (13275.74839s) stopped
T02 >> 1463068735.13233590 Density (3038.19963s) started
T02 >> 1463068735.13234997 Pseudo density (2507.91135s) started
T02 >> 1463068735.13470507 Calculate density matrix (2288.02634s) started
T02 << 1463068749.26541209 Calculate density matrix (2302.15705s) stopped
T02 >> 1463068749.26546907 Construct density (216.61985s) started
T02 << 1463068750.60606909 Construct density (217.96045s) stopped
T02 >> 1463068750.62045407 Symmetrize density (0.01375s) started
T02 << 1463068750.62051010 Symmetrize density (0.01380s) stopped
T02 << 1463068750.62246490 Pseudo density (2523.40146s) stopped
T02 >> 1463068750.62252092 Atomic density matrices (465.59472s) started
T02 << 1463068753.44046497 Atomic density matrices (468.41266s) stopped
T02 >> 1463068753.44049692 Multipole moments (1.62709s) started
T02 << 1463068753.45257592 Multipole moments (1.63917s) stopped
T02 >> 1463068753.45259905 Normalize (1.03661s) started
T02 << 1463068753.45837212 Normalize (1.04238s) stopped
T02 >> 1463068753.45845389 Mix (62.01762s) started
T02 << 1463068753.79957199 Mix (62.35874s) stopped
T02 << 1463068753.79963207 Density (3056.86692s) stopped
T02 >> 1463068753.79965591 Hamiltonian (7596.53988s) started
T02 >> 1463068753.79966998 vbar (4.02332s) started
T02 << 1463068753.82337403 vbar (4.04703s) stopped
T02 >> 1463068753.82348990 XC 3D grid (4493.27759s) started
T02 >> 1463068754.34087300 van der Waals (4347.24696s) started
T02 >> 1463068754.44180012 semilocal (875.62530s) started
T02 << 1463068759.81798911 semilocal (881.00149s) stopped
T02 >> 1463068759.88768101 redistribute (441.89917s) started
T02 << 1463068760.87839293 redistribute (442.88988s) stopped
T02 >> 1463068760.87843299 libvdwxc nonlocal (3000.99368s) started
T02 << 1463068779.90778089 libvdwxc nonlocal (3020.02303s) stopped
T02 >> 1463068779.90785503 redistribute (442.88991s) started
T02 << 1463068781.88106394 redistribute (444.86312s) stopped
T02 << 1463068781.88230491 van der Waals (4374.78839s) stopped
T02 << 1463068782.30826902 XC 3D grid (4521.76237s) stopped
T02 >> 1463068782.30831099 Poisson (893.47721s) started
T02 << 1463068788.27528095 Poisson (899.44418s) stopped
T02 >> 1463068788.27535295 Hartree integrate/restrict (60.62531s) started
T02 << 1463068788.32563496 Hartree integrate/restrict (60.67560s) stopped
T02 >> 1463068788.32568908 Hartree integrate/restrict (60.67563s) started
T02 << 1463068788.64779902 Hartree integrate/restrict (60.99774s) stopped
T02 >> 1463068788.64789009 Atomic (1273.15687s) started
T02 >> 1463068788.65075588 XC Correction (0.00577s) started
T02 << 1463068788.65077996 XC Correction (0.00579s) stopped
T02 << 1463068799.06931210 Atomic (1283.57830s) stopped
T02 >> 1463068799.06944489 Communicate (871.93594s) started
T02 << 1463068806.39130902 Communicate (879.25780s) stopped
T02 << 1463068806.39134598 Hamiltonian (7649.13157s) stopped
T02 >> 1463068806.39137101 LCAO eigensolver (13275.74841s) started
T02 >> 1463068806.39138389 Potential matrix (285.16345s) started
T02 << 1463068807.83629203 Potential matrix (286.60836s) stopped
T02 >> 1463068807.83637905 DistributedAtomicCorrection (149.83433s) started
T02 << 1463068808.63400292 DistributedAtomicCorrection (150.63196s) stopped
T02 >> 1463068808.63405395 Distribute overlap matrix (1349.82785s) started
T02 >> 1463068808.63410711 blocked summation (947.66050s) started
T02 << 1463068814.02089190 blocked summation (953.04729s) stopped
T02 >> 1463068814.02982807 Scalapack redistribute (400.24353s) started
T02 << 1463068815.83266711 Scalapack redistribute (402.04637s) stopped
T02 << 1463068815.83276296 Distribute overlap matrix (1357.02656s) stopped
T02 >> 1463068815.83697200 Blacs Orbital Layouts (10943.07642s) started
T02 >> 1463068815.84490204 General diagonalize (10882.24216s) started
T02 << 1463068872.89343095 General diagonalize (10939.29069s) stopped
T02 >> 1463068872.89348197 Redistribute coefs (0.88459s) started
T02 << 1463068872.89853811 Redistribute coefs (0.88964s) stopped
T02 >> 1463068872.89858603 Send coefs to domains (58.24858s) started
T02 << 1463068873.34384489 Send coefs to domains (58.69384s) stopped
T02 << 1463068873.34406996 Blacs Orbital Layouts (11000.58352s) stopped
T02 >> 1463068873.34410191 Calculate projections (546.89282s) started
T02 << 1463068876.07743001 Calculate projections (549.62615s) stopped
T02 << 1463068876.07762599 LCAO eigensolver (13345.43466s) stopped
T02 >> 1463068877.38558793 Density (3056.86694s) started
T02 >> 1463068877.38560390 Pseudo density (2523.40151s) started
T02 >> 1463068877.38823891 Calculate density matrix (2302.15709s) started
T02 << 1463068892.45907307 Calculate density matrix (2317.22792s) stopped
T02 >> 1463068892.45914006 Construct density (217.96050s) started
T02 << 1463068893.80259109 Construct density (219.30395s) stopped
T02 >> 1463068893.81890512 Symmetrize density (0.01382s) started
T02 << 1463068893.81897402 Symmetrize density (0.01389s) stopped
T02 << 1463068893.82123995 Pseudo density (2539.83714s) stopped
T02 >> 1463068893.82130790 Atomic density matrices (468.41269s) started
T02 << 1463068896.71840191 Atomic density matrices (471.30978s) stopped
T02 >> 1463068896.71844912 Multipole moments (1.63919s) started
T02 << 1463068896.72964096 Multipole moments (1.65038s) stopped
T02 >> 1463068896.72966790 Normalize (1.04244s) started
T02 << 1463068896.73587990 Normalize (1.04866s) stopped
T02 >> 1463068896.73592806 Mix (62.35879s) started
T02 << 1463068897.17996001 Mix (62.80283s) stopped
T02 << 1463068897.18003607 Density (3076.66138s) stopped
T02 >> 1463068897.18006897 Hamiltonian (7649.13159s) started
T02 >> 1463068897.18008590 vbar (4.04709s) started
T02 << 1463068897.20863390 vbar (4.07564s) stopped
T02 >> 1463068897.20872498 XC 3D grid (4521.76240s) started
T02 >> 1463068897.70986009 van der Waals (4374.78844s) started
T02 >> 1463068897.81853795 semilocal (881.00156s) started
T02 << 1463068903.20948792 semilocal (886.39251s) stopped
T02 >> 1463068903.28073812 redistribute (444.86318s) started
T02 << 1463068904.26581597 redistribute (445.84826s) stopped
T02 >> 1463068904.26592588 libvdwxc nonlocal (3020.02308s) started
T02 << 1463068923.11671710 libvdwxc nonlocal (3038.87388s) stopped
T02 >> 1463068923.11680007 redistribute (445.84830s) started
T02 << 1463068924.73757291 redistribute (447.46907s) stopped
T02 << 1463068924.73896098 van der Waals (4401.81754s) stopped
T02 << 1463068925.15885496 XC 3D grid (4549.71253s) stopped
T02 >> 1463068925.15890288 Poisson (899.44423s) started
T02 << 1463068929.59105802 Poisson (903.87638s) stopped
T02 >> 1463068929.59116101 Hartree integrate/restrict (60.99778s) started
T02 << 1463068929.63811588 Hartree integrate/restrict (61.04474s) stopped
T02 >> 1463068929.63819695 Hartree integrate/restrict (61.04479s) started
T02 << 1463068929.95761991 Hartree integrate/restrict (61.36422s) stopped
T02 >> 1463068929.95771098 Atomic (1283.57832s) started
T02 >> 1463068929.96072412 XC Correction (0.00580s) started
T02 << 1463068929.96075392 XC Correction (0.00583s) stopped
T02 << 1463068939.99430108 Atomic (1293.61491s) stopped
T02 >> 1463068939.99443007 Communicate (879.25783s) started
T02 << 1463068947.03727889 Communicate (886.30068s) stopped
T02 << 1463068947.03731894 Hamiltonian (7698.98884s) stopped
T02 >> 1463068947.03734589 LCAO eigensolver (13345.43468s) started
T02 >> 1463068947.03735995 Potential matrix (286.60841s) started
T02 << 1463068948.47492409 Potential matrix (288.04598s) stopped
T02 >> 1463068948.47501111 DistributedAtomicCorrection (150.63200s) started
T02 << 1463068949.29170489 DistributedAtomicCorrection (151.44869s) stopped
T02 >> 1463068949.29182696 Distribute overlap matrix (1357.02657s) started
T02 >> 1463068949.29185295 blocked summation (953.04732s) started
T02 << 1463068954.66758609 blocked summation (958.42306s) stopped
T02 >> 1463068954.67706299 Scalapack redistribute (402.04643s) started
T02 << 1463068956.44355297 Scalapack redistribute (403.81292s) stopped
T02 << 1463068956.44364595 Distribute overlap matrix (1364.17839s) stopped
T02 >> 1463068956.44787312 Blacs Orbital Layouts (11000.58354s) started
T02 >> 1463068956.45576501 General diagonalize (10939.29073s) started
T02 << 1463069014.08997798 General diagonalize (10996.92494s) stopped
T02 >> 1463069014.09002995 Redistribute coefs (0.88968s) started
T02 << 1463069014.09520507 Redistribute coefs (0.89486s) stopped
T02 >> 1463069014.09525299 Send coefs to domains (58.69389s) started
T02 << 1463069014.19395995 Send coefs to domains (58.79259s) stopped
T02 << 1463069014.19424391 Blacs Orbital Layouts (11058.32992s) stopped
T02 >> 1463069014.19428492 Calculate projections (549.62621s) started
T02 << 1463069016.93181610 Calculate projections (552.36374s) stopped
T02 << 1463069016.93218398 LCAO eigensolver (13415.32952s) stopped
T02 << 1463069018.21702695 SCF-cycle (24473.00264s) stopped
T02 >> 1463069022.71670198 Force calculation (3001.21029s) started
T02 >> 1463069022.71680999 LCAO forces (2422.17500s) started
T02 >> 1463069022.71718907 Initial (0.00081s) started
T02 << 1463069022.71720004 Initial (0.00082s) stopped
T02 >> 1463069022.72407794 Get density matrix (1297.75731s) started
T02 << 1463069031.90609598 Get density matrix (1306.93933s) stopped
T02 >> 1463069031.90615797 Potential (340.35787s) started
T02 << 1463069041.62409496 Potential (350.07581s) stopped
T02 >> 1463069041.62416101 Get density matrix (1306.93938s) started
T02 << 1463069069.44882298 Get density matrix (1334.76404s) stopped
T02 >> 1463069069.44891810 Prepare TCI loop (83.61190s) started
T02 >> 1463069069.44956994 Get neighbors (75.04673s) started
T02 << 1463069071.76011801 Get neighbors (77.35728s) stopped
T02 >> 1463069071.76040006 broadcast dH (8.52571s) started
T02 << 1463069072.08895397 broadcast dH (8.85427s) stopped
T02 << 1463069072.08900404 Prepare TCI loop (86.25198s) stopped
T02 >> 1463069072.08902407 Not so complicated loop (223.74309s) started
T02 << 1463069078.73718309 Not so complicated loop (230.39125s) stopped
T02 >> 1463069078.88529992 Complicated loop (471.43326s) started
T02 << 1463069092.72138190 Complicated loop (485.26934s) stopped
T02 >> 1463069092.73596907 Wait for sum (0.00377s) started
T02 << 1463069092.73606491 Wait for sum (0.00387s) stopped
T02 << 1463069092.73607993 LCAO forces (2492.19427s) stopped
T02 << 1463069108.21381497 Force calculation (3086.70740s) stopped
T02 >> 1463069108.23285294 Initialization (4499.74622s) started
T02 << 1463069108.23307896 Initialization (4499.74644s) stopped
T02 >> 1463069108.23344707 Initialization (4499.74646s) started
T02 << 1463069108.23362994 Initialization (4499.74664s) stopped
T02 >> 1463069108.23378110 Initialization (4499.74666s) started
T02 << 1463069108.23392797 Initialization (4499.74681s) stopped
T02 >> 1463069128.48404694 Initialization (4499.74683s) started
T02 >> 1463069128.64304709 Basic WFS set positions (3.97589s) started
T02 >> 1463069128.64307404 Redistribute (0.01151s) started
T02 << 1463069128.64320993 Redistribute (0.01164s) stopped
T02 << 1463069128.77735591 Basic WFS set positions (4.11020s) stopped
T02 >> 1463069128.77739692 Basis functions set positions (75.19067s) started
T02 << 1463069131.08626604 Basis functions set positions (77.49954s) stopped
T02 >> 1463069131.08812404 TCI: Calculate S, T, P (694.55229s) started
T02 << 1463069152.23282409 TCI: Calculate S, T, P (715.69699s) stopped
T02 >> 1463069152.23293591 blocked summation (1060.74770s) started
T02 << 1463069190.38100100 blocked summation (1098.89576s) stopped
T02 >> 1463069190.39019990 Scalapack redistribute (167.23255s) started
T02 << 1463069194.70346999 Scalapack redistribute (171.54582s) stopped
T02 >> 1463069194.70445895 blocked summation (1098.89580s) started
T02 << 1463069195.61296797 blocked summation (1099.80431s) stopped
T02 >> 1463069195.62219095 Scalapack redistribute (171.54589s) started
T02 << 1463069196.02015805 Scalapack redistribute (171.94385s) stopped
T02 >> 1463069196.02219391 Redistribute (0.04964s) started
T02 << 1463069196.02296901 Redistribute (0.05042s) stopped
T02 >> 1463069197.85108995 Redistribute (0.05043s) started
T02 << 1463069197.85176706 Redistribute (0.05111s) stopped
T02 >> 1463069197.86799002 LCAO WFS Initialize (2424.66934s) started
T02 >> 1463069197.86803603 Density initialize from wavefunctions (509.25223s) started
T02 >> 1463069197.87251902 Calculate density matrix (351.03497s) started
T02 << 1463069207.72189307 Calculate density matrix (360.88435s) stopped
T02 >> 1463069207.72198105 Construct density (46.83683s) started
T02 << 1463069209.06123090 Construct density (48.17608s) stopped
T02 >> 1463069209.07492900 Symmetrize density (0.00288s) started
T02 << 1463069209.07499790 Symmetrize density (0.00295s) stopped
T02 << 1463069212.34128094 Density initialize from wavefunctions (523.72547s) stopped
T02 >> 1463069212.34161711 Hamiltonian (1914.42961s) started
T02 >> 1463069212.34163499 vbar (0.86300s) started
T02 << 1463069212.36112499 vbar (0.88249s) stopped
T02 >> 1463069212.36123610 XC 3D grid (997.61919s) started
T02 >> 1463069212.75447893 van der Waals (965.49496s) started
T02 >> 1463069212.85896206 semilocal (196.57955s) started
T02 << 1463069218.33049893 semilocal (202.05109s) stopped
T02 >> 1463069218.39900398 redistribute (95.85632s) started
T02 << 1463069219.29303193 redistribute (96.75034s) stopped
T02 >> 1463069219.29314494 libvdwxc nonlocal (666.71021s) started
T02 << 1463069237.88858199 libvdwxc nonlocal (685.30564s) stopped
T02 >> 1463069237.88868809 redistribute (96.75038s) started
T02 << 1463069239.50881791 redistribute (98.37051s) stopped
T02 << 1463069239.51004100 van der Waals (992.25052s) stopped
T02 << 1463069239.92601609 XC 3D grid (1025.18397s) stopped
T02 >> 1463069239.92608595 Poisson (387.52274s) started
T02 << 1463069249.44186401 Poisson (397.03852s) stopped
T02 >> 1463069249.44199491 Hartree integrate/restrict (13.74271s) started
T02 << 1463069249.48337412 Hartree integrate/restrict (13.78409s) stopped
T02 >> 1463069249.48351192 Hartree integrate/restrict (13.78418s) started
T02 << 1463069249.93349409 Hartree integrate/restrict (14.23416s) stopped
T02 >> 1463069249.93359590 Atomic (316.44691s) started
T02 >> 1463069249.93699908 XC Correction (0.00137s) started
T02 << 1463069249.93701410 XC Correction (0.00138s) stopped
T02 << 1463069260.83762789 Atomic (327.35095s) stopped
T02 >> 1463069260.83784008 Communicate (198.20041s) started
T02 << 1463069268.80300999 Communicate (206.16558s) stopped
T02 << 1463069268.80305195 Hamiltonian (1970.89105s) stopped
T02 << 1463069268.80306602 LCAO WFS Initialize (2495.60442s) stopped
T02 << 1463069268.81602311 Initialization (4640.07880s) stopped
T02 >> 1463069268.84533095 SCF-cycle (24473.00266s) started
T02 >> 1463069268.84538507 LCAO eigensolver (13415.32954s) started
T02 >> 1463069268.84539890 Potential matrix (288.04603s) started
T02 << 1463069270.28217697 Potential matrix (289.48281s) stopped
T02 >> 1463069270.28226709 DistributedAtomicCorrection (151.44874s) started
T02 << 1463069271.08141494 DistributedAtomicCorrection (152.24789s) stopped
T02 >> 1463069271.08146596 Distribute overlap matrix (1364.17841s) started
T02 >> 1463069271.08152008 blocked summation (958.42310s) started
T02 << 1463069276.37221694 blocked summation (963.71379s) stopped
T02 >> 1463069276.38238692 Scalapack redistribute (403.81298s) started
T02 << 1463069278.19356799 Scalapack redistribute (405.62416s) stopped
T02 << 1463069278.19370103 Distribute overlap matrix (1371.29064s) stopped
T02 >> 1463069278.19743991 Blacs Orbital Layouts (11058.32994s) started
T02 >> 1463069278.20567894 General diagonalize (10996.92498s) started
T02 << 1463069334.23003507 General diagonalize (11052.94934s) stopped
T02 >> 1463069334.23008704 Redistribute coefs (0.89489s) started
T02 << 1463069334.23527002 Redistribute coefs (0.90008s) stopped
T02 >> 1463069334.23531699 Send coefs to domains (58.79266s) started
T02 << 1463069334.36484694 Send coefs to domains (58.92219s) stopped
T02 << 1463069334.36527205 Blacs Orbital Layouts (11114.49777s) stopped
T02 >> 1463069334.36530709 Calculate projections (552.36380s) started
T02 << 1463069337.09538198 Calculate projections (555.09387s) stopped
T02 << 1463069337.09558702 LCAO eigensolver (13483.57974s) stopped
T02 >> 1463069338.37104988 Density (3076.66140s) started
T02 >> 1463069338.37106609 Pseudo density (2539.83720s) started
T02 >> 1463069338.37327909 Calculate density matrix (2317.22797s) started
T02 << 1463069352.87927890 Calculate density matrix (2331.73397s) stopped
T02 >> 1463069352.87935805 Construct density (219.30401s) started
T02 << 1463069354.21466708 Construct density (220.63932s) stopped
T02 >> 1463069354.22878194 Symmetrize density (0.01391s) started
T02 << 1463069354.22885704 Symmetrize density (0.01398s) stopped
T02 << 1463069354.23072410 Pseudo density (2555.69686s) stopped
T02 >> 1463069354.23079300 Atomic density matrices (471.30981s) started
T02 << 1463069357.07041907 Atomic density matrices (474.14944s) stopped
T02 >> 1463069357.07045603 Multipole moments (1.65040s) started
T02 << 1463069357.08188295 Multipole moments (1.66182s) stopped
T02 >> 1463069357.08190703 Normalize (1.04869s) started
T02 << 1463069357.08770394 Normalize (1.05449s) stopped
T02 >> 1463069357.08780694 Mix (62.80290s) started
T02 << 1463069357.41037512 Mix (63.12547s) stopped
T02 << 1463069357.41042304 Density (3095.70077s) stopped
T02 >> 1463069357.41044998 Hamiltonian (7698.98885s) started
T02 >> 1463069357.41046500 vbar (4.07569s) started
T02 << 1463069357.43267989 vbar (4.09790s) stopped
T02 >> 1463069357.43278503 XC 3D grid (4549.71257s) started
T02 >> 1463069357.91670108 van der Waals (4401.81761s) started
T02 >> 1463069358.01958108 semilocal (886.39261s) started
T02 << 1463069363.41581988 semilocal (891.78885s) stopped
T02 >> 1463069363.48594594 redistribute (447.46914s) started
T02 << 1463069364.50507212 redistribute (448.48826s) stopped
T02 >> 1463069364.50512195 libvdwxc nonlocal (3038.87394s) started
T02 << 1463069383.82134509 libvdwxc nonlocal (3058.19016s) stopped
T02 >> 1463069383.82139397 redistribute (448.48830s) started
T02 << 1463069385.37395906 redistribute (450.04087s) stopped
T02 << 1463069385.37515402 van der Waals (4429.27606s) stopped
T02 << 1463069385.79651809 XC 3D grid (4578.07630s) stopped
T02 >> 1463069385.79656410 Poisson (903.87647s) started
T02 << 1463069391.79413104 Poisson (909.87403s) stopped
T02 >> 1463069391.79421401 Hartree integrate/restrict (61.36425s) started
T02 << 1463069391.84198403 Hartree integrate/restrict (61.41202s) stopped
T02 >> 1463069391.84203291 Hartree integrate/restrict (61.41205s) started
T02 << 1463069392.25328207 Hartree integrate/restrict (61.82330s) stopped
T02 >> 1463069392.25340605 Atomic (1293.61494s) started
T02 >> 1463069392.25688791 XC Correction (0.00585s) started
T02 << 1463069392.25691009 XC Correction (0.00587s) stopped
T02 << 1463069403.12072492 Atomic (1304.48226s) stopped
T02 >> 1463069403.12083793 Communicate (886.30070s) started
T02 << 1463069411.14658904 Communicate (894.32646s) stopped
T02 << 1463069411.14662695 Hamiltonian (7752.72503s) stopped
T02 >> 1463069411.14665604 LCAO eigensolver (13483.57976s) started
T02 >> 1463069411.14666891 Potential matrix (289.48286s) started
T02 << 1463069412.58090091 Potential matrix (290.91709s) stopped
T02 >> 1463069412.58100009 DistributedAtomicCorrection (152.24793s) started
T02 << 1463069413.35943890 DistributedAtomicCorrection (153.02637s) stopped
T02 >> 1463069413.35949111 Distribute overlap matrix (1371.29066s) started
T02 >> 1463069413.35954404 blocked summation (963.71383s) started
T02 << 1463069418.68806696 blocked summation (969.04235s) stopped
T02 >> 1463069418.69765806 Scalapack redistribute (405.62422s) started
T02 << 1463069420.59586000 Scalapack redistribute (407.52243s) stopped
T02 << 1463069420.59597802 Distribute overlap matrix (1378.52714s) stopped
T02 >> 1463069420.59986711 Blacs Orbital Layouts (11114.49779s) started
T02 >> 1463069420.60836411 General diagonalize (11052.94938s) started
T02 << 1463069479.43088388 General diagonalize (11111.77190s) stopped
T02 >> 1463069479.43093610 Redistribute coefs (0.90011s) started
T02 << 1463069479.43609309 Redistribute coefs (0.90527s) stopped
T02 >> 1463069479.43614197 Send coefs to domains (58.92224s) started
T02 << 1463069479.61922193 Send coefs to domains (59.10532s) stopped
T02 << 1463069479.61964107 Blacs Orbital Layouts (11173.51756s) stopped
T02 >> 1463069479.61967611 Calculate projections (555.09394s) started
T02 << 1463069482.34896302 Calculate projections (557.82322s) stopped
T02 << 1463069482.34932804 LCAO eigensolver (13554.78244s) stopped
T02 >> 1463069483.62025404 Density (3095.70079s) started
T02 >> 1463069483.62027001 Pseudo density (2555.69691s) started
T02 >> 1463069483.62314105 Calculate density matrix (2331.73402s) started
T02 << 1463069497.81034803 Calculate density matrix (2345.92123s) stopped
T02 >> 1463069497.81041598 Construct density (220.63938s) started
T02 << 1463069499.14531398 Construct density (221.97428s) stopped
T02 >> 1463069499.15929890 Symmetrize density (0.01400s) started
T02 << 1463069499.15937400 Symmetrize density (0.01408s) stopped
T02 << 1463069499.16128898 Pseudo density (2571.23793s) stopped
T02 >> 1463069499.16135502 Atomic density matrices (474.14947s) started
T02 << 1463069502.10666704 Atomic density matrices (477.09478s) stopped
T02 >> 1463069502.10670495 Multipole moments (1.66184s) started
T02 << 1463069502.11854410 Multipole moments (1.67368s) stopped
T02 >> 1463069502.11857009 Normalize (1.05457s) started
T02 << 1463069502.12453389 Normalize (1.06053s) stopped
T02 >> 1463069502.12466598 Mix (63.12552s) started
T02 << 1463069502.48833895 Mix (63.48919s) stopped
T02 << 1463069502.48842311 Density (3114.56895s) stopped
T02 >> 1463069502.48845506 Hamiltonian (7752.72504s) started
T02 >> 1463069502.48847198 vbar (4.09796s) started
T02 << 1463069502.51096702 vbar (4.12046s) stopped
T02 >> 1463069502.51103997 XC 3D grid (4578.07633s) started
T02 >> 1463069502.97599506 van der Waals (4429.27611s) started
T02 >> 1463069503.08103299 semilocal (891.78900s) started
T02 << 1463069508.42177892 semilocal (897.12975s) stopped
T02 >> 1463069508.49195004 redistribute (450.04092s) started
T02 << 1463069509.50484300 redistribute (451.05382s) stopped
T02 >> 1463069509.50489402 libvdwxc nonlocal (3058.19020s) started
T02 << 1463069528.08103704 libvdwxc nonlocal (3076.76634s) stopped
T02 >> 1463069528.08111596 redistribute (451.05386s) started
T02 << 1463069529.79047394 redistribute (452.76321s) stopped
T02 << 1463069529.79236293 van der Waals (4456.09247s) stopped
T02 << 1463069530.20088792 XC 3D grid (4605.76618s) stopped
T02 >> 1463069530.20093489 Poisson (909.87410s) started
T02 << 1463069536.01971793 Poisson (915.69288s) stopped
T02 >> 1463069536.01978898 Hartree integrate/restrict (61.82337s) started
T02 << 1463069536.06557798 Hartree integrate/restrict (61.86916s) stopped
T02 >> 1463069536.06566501 Hartree integrate/restrict (61.86921s) started
T02 << 1463069536.38647389 Hartree integrate/restrict (62.19002s) stopped
T02 >> 1463069536.38657689 Atomic (1304.48228s) started
T02 >> 1463069536.38944507 XC Correction (0.00588s) started
T02 << 1463069536.38946605 XC Correction (0.00590s) stopped
T02 << 1463069547.15816593 Atomic (1315.25387s) stopped
T02 >> 1463069547.15826011 Communicate (894.32648s) started
T02 << 1463069555.13885498 Communicate (902.30708s) stopped
T02 << 1463069555.13888192 Hamiltonian (7805.37547s) stopped
T02 >> 1463069555.13895893 LCAO eigensolver (13554.78245s) started
T02 >> 1463069555.13897491 Potential matrix (290.91715s) started
T02 << 1463069556.57644606 Potential matrix (292.35462s) stopped
T02 >> 1463069556.57654810 DistributedAtomicCorrection (153.02641s) started
T02 << 1463069557.38203907 DistributedAtomicCorrection (153.83190s) stopped
T02 >> 1463069557.38209295 Distribute overlap matrix (1378.52716s) started
T02 >> 1463069557.38214707 blocked summation (969.04239s) started
T02 << 1463069562.66632390 blocked summation (974.32657s) stopped
T02 >> 1463069562.67584300 Scalapack redistribute (407.52248s) started
T02 << 1463069564.51874304 Scalapack redistribute (409.36538s) stopped
T02 << 1463069564.51887608 Distribute overlap matrix (1385.66394s) stopped
T02 >> 1463069564.52331305 Blacs Orbital Layouts (11173.51758s) started
T02 >> 1463069564.53200412 General diagonalize (11111.77194s) started
T02 << 1463069621.53290391 General diagonalize (11168.77284s) stopped
T02 >> 1463069621.53295588 Redistribute coefs (0.90531s) started
T02 << 1463069621.53815389 Redistribute coefs (0.91051s) stopped
T02 >> 1463069621.53820205 Send coefs to domains (59.10536s) started
T02 << 1463069621.67677689 Send coefs to domains (59.24394s) stopped
T02 << 1463069621.67724204 Blacs Orbital Layouts (11230.67151s) stopped
T02 >> 1463069621.67727709 Calculate projections (557.82328s) started
T02 << 1463069624.40552592 Calculate projections (560.55153s) stopped
T02 << 1463069624.40589809 LCAO eigensolver (13624.04939s) stopped
T02 >> 1463069625.66123199 Density (3114.56897s) started
T02 >> 1463069625.66124797 Pseudo density (2571.23798s) started
T02 >> 1463069625.66332293 Calculate density matrix (2345.92128s) started
T02 << 1463069640.14661288 Calculate density matrix (2360.40457s) stopped
T02 >> 1463069640.14671111 Construct density (221.97434s) started
T02 << 1463069641.47722006 Construct density (223.30485s) stopped
T02 >> 1463069641.49132490 Symmetrize density (0.01410s) started
T02 << 1463069641.49139500 Symmetrize density (0.01417s) stopped
T02 << 1463069641.49327207 Pseudo density (2587.07001s) stopped
T02 >> 1463069641.49333906 Atomic density matrices (477.09481s) started
T02 << 1463069644.40204096 Atomic density matrices (480.00351s) stopped
T02 >> 1463069644.40207791 Multipole moments (1.67370s) started
T02 << 1463069644.41352105 Multipole moments (1.68514s) stopped
T02 >> 1463069644.41354609 Normalize (1.06064s) started
T02 << 1463069644.41930103 Normalize (1.06639s) stopped
T02 >> 1463069644.41938400 Mix (63.48928s) started
T02 << 1463069644.77071095 Mix (63.84060s) stopped
T02 << 1463069644.77077103 Density (3133.67851s) stopped
T02 >> 1463069644.77079701 Hamiltonian (7805.37548s) started
T02 >> 1463069644.77081203 vbar (4.12050s) started
T02 << 1463069644.79343796 vbar (4.14312s) stopped
T02 >> 1463069644.79350901 XC 3D grid (4605.76622s) started
T02 >> 1463069645.26238990 van der Waals (4456.09253s) started
T02 >> 1463069645.36633110 semilocal (897.12988s) started
T02 << 1463069650.82620502 semilocal (902.58976s) stopped
T02 >> 1463069650.89824390 redistribute (452.76327s) started
T02 << 1463069651.83465099 redistribute (453.69967s) stopped
T02 >> 1463069651.83470011 libvdwxc nonlocal (3076.76640s) started
T02 << 1463069670.66645694 libvdwxc nonlocal (3095.59815s) stopped
T02 >> 1463069670.66651511 redistribute (453.69971s) started
T02 << 1463069672.27410698 redistribute (455.30730s) stopped
T02 << 1463069672.27544403 van der Waals (4483.10559s) stopped
T02 << 1463069672.69231391 XC 3D grid (4633.66502s) stopped
T02 >> 1463069672.69237208 Poisson (915.69293s) started
T02 << 1463069677.10827899 Poisson (920.10884s) stopped
T02 >> 1463069677.10835290 Hartree integrate/restrict (62.19007s) started
T02 << 1463069677.14998507 Hartree integrate/restrict (62.23170s) stopped
T02 >> 1463069677.15011001 Hartree integrate/restrict (62.23178s) started
T02 << 1463069677.48318601 Hartree integrate/restrict (62.56486s) stopped
T02 >> 1463069677.48327708 Atomic (1315.25390s) started
T02 >> 1463069677.48612690 XC Correction (0.00592s) started
T02 << 1463069677.48614907 XC Correction (0.00594s) stopped
T02 << 1463069687.82394695 Atomic (1325.59457s) stopped
T02 >> 1463069687.82408094 Communicate (902.30710s) started
T02 << 1463069695.35624909 Communicate (909.83926s) stopped
T02 << 1463069695.35627604 Hamiltonian (7855.96096s) stopped
T02 >> 1463069695.35629892 LCAO eigensolver (13624.04941s) started
T02 >> 1463069695.35631204 Potential matrix (292.35468s) started
T02 << 1463069696.79781795 Potential matrix (293.79618s) stopped
T02 >> 1463069696.79791999 DistributedAtomicCorrection (153.83194s) started
T02 << 1463069697.58604097 DistributedAtomicCorrection (154.62006s) stopped
T02 >> 1463069697.58609390 Distribute overlap matrix (1385.66395s) started
T02 >> 1463069697.58614707 blocked summation (974.32661s) started
T02 << 1463069702.93855405 blocked summation (979.67901s) stopped
T02 >> 1463069702.94811010 Scalapack redistribute (409.36545s) started
T02 << 1463069704.72609901 Scalapack redistribute (411.14344s) stopped
T02 << 1463069704.72619700 Distribute overlap matrix (1392.80405s) stopped
T02 >> 1463069704.73025107 Blacs Orbital Layouts (11230.67153s) started
T02 >> 1463069704.73856902 General diagonalize (11168.77288s) started
T02 << 1463069760.59608006 General diagonalize (11224.63039s) stopped
T02 >> 1463069760.59613299 Redistribute coefs (0.91055s) started
T02 << 1463069760.60126901 Redistribute coefs (0.91568s) stopped
T02 >> 1463069760.60131598 Send coefs to domains (59.24401s) started
T02 << 1463069760.76964903 Send coefs to domains (59.41234s) stopped
T02 << 1463069760.77005911 Blacs Orbital Layouts (11286.71134s) stopped
T02 >> 1463069760.77009511 Calculate projections (560.55160s) started
T02 << 1463069763.49948096 Calculate projections (563.28098s) stopped
T02 << 1463069763.49985290 LCAO eigensolver (13692.19297s) stopped
T02 >> 1463069764.75229406 Density (3133.67852s) started
T02 >> 1463069764.75231004 Pseudo density (2587.07006s) started
T02 >> 1463069764.75434899 Calculate density matrix (2360.40464s) started
T02 << 1463069779.00810599 Calculate density matrix (2374.65839s) stopped
T02 >> 1463069779.00817704 Construct density (223.30491s) started
T02 << 1463069780.34118891 Construct density (224.63792s) stopped
T02 >> 1463069780.35536599 Symmetrize density (0.01419s) started
T02 << 1463069780.35543394 Symmetrize density (0.01425s) stopped
T02 << 1463069780.35732293 Pseudo density (2602.67507s) stopped
T02 >> 1463069780.35739112 Atomic density matrices (480.00354s) started
T02 << 1463069783.30583906 Atomic density matrices (482.95199s) stopped
T02 >> 1463069783.30588508 Multipole moments (1.68516s) started
T02 << 1463069783.31879401 Multipole moments (1.69807s) stopped
T02 >> 1463069783.31881809 Normalize (1.06645s) started
T02 << 1463069783.32476497 Normalize (1.07240s) stopped
T02 >> 1463069783.32489204 Mix (63.84066s) started
T02 << 1463069783.75095010 Mix (64.26672s) stopped
T02 << 1463069783.75101995 Density (3152.67725s) stopped
T02 >> 1463069783.75105095 Hamiltonian (7855.96097s) started
T02 >> 1463069783.75106692 vbar (4.14316s) started
T02 << 1463069783.77542996 vbar (4.16752s) stopped
T02 >> 1463069783.77554488 XC 3D grid (4633.66507s) started
T02 >> 1463069784.29594588 van der Waals (4483.10564s) started
T02 >> 1463069784.39874697 semilocal (902.58981s) started
T02 << 1463069789.75590301 semilocal (907.94697s) stopped
T02 >> 1463069789.82712698 redistribute (455.30740s) started
T02 << 1463069790.87559295 redistribute (456.35587s) stopped
T02 >> 1463069790.87570596 libvdwxc nonlocal (3095.59820s) started
T02 << 1463069809.65595007 libvdwxc nonlocal (3114.37844s) stopped
T02 >> 1463069809.65603590 redistribute (456.35591s) started
T02 << 1463069811.25173306 redistribute (457.95160s) stopped
T02 << 1463069811.25319195 van der Waals (4510.06289s) stopped
T02 << 1463069811.66731000 XC 3D grid (4661.55683s) stopped
T02 >> 1463069811.66737604 Poisson (920.10890s) started
T02 << 1463069816.06830907 Poisson (924.50983s) stopped
T02 >> 1463069816.06840992 Hartree integrate/restrict (62.56490s) started
T02 << 1463069816.11423206 Hartree integrate/restrict (62.61072s) stopped
T02 >> 1463069816.11434603 Hartree integrate/restrict (62.61081s) started
T02 << 1463069816.43178105 Hartree integrate/restrict (62.92824s) stopped
T02 >> 1463069816.43187690 Atomic (1325.59459s) started
T02 >> 1463069816.43528104 XC Correction (0.00595s) started
T02 << 1463069816.43530607 XC Correction (0.00598s) stopped
T02 << 1463069826.49541092 Atomic (1335.65813s) stopped
T02 >> 1463069826.49553895 Communicate (909.83928s) started
T02 << 1463069833.55791712 Communicate (916.90166s) stopped
T02 << 1463069833.55795503 Hamiltonian (7905.76788s) stopped
T02 >> 1463069833.55798006 LCAO eigensolver (13692.19299s) started
T02 >> 1463069833.55799389 Potential matrix (293.79624s) started
T02 << 1463069834.99387097 Potential matrix (295.23212s) stopped
T02 >> 1463069834.99395704 DistributedAtomicCorrection (154.62011s) started
T02 << 1463069835.80280495 DistributedAtomicCorrection (155.42896s) stopped
T02 >> 1463069835.80292892 Distribute overlap matrix (1392.80407s) started
T02 >> 1463069835.80295491 blocked summation (979.67905s) started
T02 << 1463069841.19002104 blocked summation (985.06612s) stopped
T02 >> 1463069841.19993997 Scalapack redistribute (411.14348s) started
T02 << 1463069842.91836596 Scalapack redistribute (412.86191s) stopped
T02 << 1463069842.91846800 Distribute overlap matrix (1399.91961s) stopped
T02 >> 1463069842.92267895 Blacs Orbital Layouts (11286.71136s) started
T02 >> 1463069842.93122005 General diagonalize (11224.63044s) started
T02 << 1463069900.51935506 General diagonalize (11282.21857s) stopped
T02 >> 1463069900.51940608 Redistribute coefs (0.91572s) started
T02 << 1463069900.52454090 Redistribute coefs (0.92085s) stopped
T02 >> 1463069900.52458906 Send coefs to domains (59.41239s) started
T02 << 1463069900.61633205 Send coefs to domains (59.50413s) stopped
T02 << 1463069900.61680698 Blacs Orbital Layouts (11344.40549s) stopped
T02 >> 1463069900.61684394 Calculate projections (563.28104s) started
T02 << 1463069903.34639502 Calculate projections (566.01059s) stopped
T02 << 1463069903.34674406 LCAO eigensolver (13761.98175s) stopped
T02 << 1463069904.61979389 SCF-cycle (25108.77712s) stopped
T02 >> 1463069908.94730496 Force calculation (3086.70743s) started
T02 >> 1463069908.94741011 LCAO forces (2492.19428s) started
T02 >> 1463069908.94779897 Initial (0.00083s) started
T02 << 1463069908.94780993 Initial (0.00084s) stopped
T02 >> 1463069908.95465589 Get density matrix (1334.76410s) started
T02 << 1463069918.15598607 Get density matrix (1343.96543s) stopped
T02 >> 1463069918.15605092 Potential (350.07586s) started
T02 << 1463069927.88913608 Potential (359.80894s) stopped
T02 >> 1463069927.88920403 Get density matrix (1343.96548s) started
T02 << 1463069955.79082799 Get density matrix (1371.86711s) stopped
T02 >> 1463069955.79091406 Prepare TCI loop (86.25199s) started
T02 >> 1463069955.79156089 Get neighbors (77.35733s) started
T02 << 1463069958.10372996 Get neighbors (79.66950s) stopped
T02 >> 1463069958.10409188 broadcast dH (8.85430s) started
T02 << 1463069958.55119109 broadcast dH (9.30139s) stopped
T02 << 1463069958.55124211 Prepare TCI loop (89.01232s) stopped
T02 >> 1463069958.55126190 Not so complicated loop (230.39129s) started
T02 << 1463069965.20710897 Not so complicated loop (237.04714s) stopped
T02 >> 1463069965.35646510 Complicated loop (485.26938s) started
T02 << 1463069979.15902400 Complicated loop (499.07194s) stopped
T02 >> 1463069979.16914606 Wait for sum (0.00388s) started
T02 << 1463069979.16923690 Wait for sum (0.00397s) stopped
T02 << 1463069979.16925097 LCAO forces (2562.41612s) stopped
T02 << 1463069995.81406903 Force calculation (3173.57419s) stopped
T02 >> 1463069995.83326888 Initialization (4640.07882s) started
T02 << 1463069995.83350205 Initialization (4640.07906s) stopped
T02 >> 1463069995.83397889 Initialization (4640.07908s) started
T02 << 1463069995.83412695 Initialization (4640.07922s) stopped
T02 >> 1463069995.83427405 Initialization (4640.07924s) started
T02 << 1463069995.83441806 Initialization (4640.07938s) stopped
T02 >> 1463070016.17994690 Initialization (4640.07940s) started
T02 >> 1463070016.29208899 Basic WFS set positions (4.11024s) started
T02 >> 1463070016.29211593 Redistribute (0.01166s) started
T02 << 1463070016.29224801 Redistribute (0.01179s) stopped
T02 << 1463070016.42906404 Basic WFS set positions (4.24721s) stopped
T02 >> 1463070016.42910409 Basis functions set positions (77.49957s) started
T02 << 1463070018.70379305 Basis functions set positions (79.77426s) stopped
T02 >> 1463070018.70635200 TCI: Calculate S, T, P (715.69703s) started
T02 << 1463070039.59584498 TCI: Calculate S, T, P (736.58652s) stopped
T02 >> 1463070039.59596491 blocked summation (1099.80435s) started
T02 << 1463070078.14155197 blocked summation (1138.34994s) stopped
T02 >> 1463070078.15085506 Scalapack redistribute (171.94390s) started
T02 << 1463070081.29267192 Scalapack redistribute (175.08572s) stopped
T02 >> 1463070081.29376888 blocked summation (1138.34998s) started
T02 << 1463070082.18440199 blocked summation (1139.24061s) stopped
T02 >> 1463070082.19432998 Scalapack redistribute (175.08579s) started
T02 << 1463070082.60203409 Scalapack redistribute (175.49349s) stopped
T02 >> 1463070082.60417008 Redistribute (0.05113s) started
T02 << 1463070082.60496497 Redistribute (0.05192s) stopped
T02 >> 1463070084.46477604 Redistribute (0.05194s) started
T02 << 1463070084.46542001 Redistribute (0.05259s) stopped
T02 >> 1463070084.48086691 LCAO WFS Initialize (2495.60443s) started
T02 >> 1463070084.48090696 Density initialize from wavefunctions (523.72553s) started
T02 >> 1463070084.48543406 Calculate density matrix (360.88441s) started
T02 << 1463070094.35163307 Calculate density matrix (370.75061s) stopped
T02 >> 1463070094.35171795 Construct density (48.17614s) started
T02 << 1463070095.68880796 Construct density (49.51323s) stopped
T02 >> 1463070095.70317507 Symmetrize density (0.00297s) started
T02 << 1463070095.70324492 Symmetrize density (0.00304s) stopped
T02 << 1463070099.00570798 Density initialize from wavefunctions (538.25034s) stopped
T02 >> 1463070099.00600600 Hamiltonian (1970.89106s) started
T02 >> 1463070099.00602293 vbar (0.88255s) started
T02 << 1463070099.02425504 vbar (0.90078s) stopped
T02 >> 1463070099.02436304 XC 3D grid (1025.18403s) started
T02 >> 1463070099.43410397 van der Waals (992.25058s) started
T02 >> 1463070099.54059005 semilocal (202.05115s) started
T02 << 1463070104.98957896 semilocal (207.50014s) stopped
T02 >> 1463070105.06684995 redistribute (98.37056s) started
T02 << 1463070105.98071909 redistribute (99.28443s) stopped
T02 >> 1463070105.98077106 libvdwxc nonlocal (685.30570s) started
T02 << 1463070124.42724395 libvdwxc nonlocal (703.75218s) stopped
T02 >> 1463070124.42732191 redistribute (99.28447s) started
T02 << 1463070126.08954692 redistribute (100.94669s) stopped
T02 << 1463070126.09098697 van der Waals (1018.90746s) stopped
T02 << 1463070126.51851010 XC 3D grid (1052.67817s) stopped
T02 >> 1463070126.51856089 Poisson (397.03863s) started
T02 << 1463070136.21765995 Poisson (406.73773s) stopped
T02 >> 1463070136.21777892 Hartree integrate/restrict (14.23421s) started
T02 << 1463070136.26101899 Hartree integrate/restrict (14.27745s) stopped
T02 >> 1463070136.26112008 Hartree integrate/restrict (14.27752s) started
T02 << 1463070136.58513403 Hartree integrate/restrict (14.60154s) stopped
T02 >> 1463070136.58522010 Atomic (327.35098s) started
T02 >> 1463070136.58888888 XC Correction (0.00140s) started
T02 << 1463070136.58892107 XC Correction (0.00143s) stopped
T02 << 1463070147.61154890 Atomic (338.37730s) stopped
T02 >> 1463070147.61175895 Communicate (206.16561s) started
T02 << 1463070154.88176394 Communicate (213.43562s) stopped
T02 << 1463070154.88179588 Hamiltonian (2026.76685s) stopped
T02 << 1463070154.88180900 LCAO WFS Initialize (2566.00537s) stopped
T02 << 1463070154.89460111 Initialization (4778.79405s) stopped
T02 >> 1463070154.92349911 SCF-cycle (25108.77715s) started
T02 >> 1463070154.92355108 LCAO eigensolver (13761.98177s) started
T02 >> 1463070154.92356491 Potential matrix (295.23217s) started
T02 << 1463070156.36170006 Potential matrix (296.67030s) stopped
T02 >> 1463070156.36178803 DistributedAtomicCorrection (155.42900s) started
T02 << 1463070157.15106797 DistributedAtomicCorrection (156.21828s) stopped
T02 >> 1463070157.15112209 Distribute overlap matrix (1399.91962s) started
T02 >> 1463070157.15117407 blocked summation (985.06615s) started
T02 << 1463070162.37987900 blocked summation (990.29486s) stopped
T02 >> 1463070162.38936305 Scalapack redistribute (412.86197s) started
T02 << 1463070164.24328399 Scalapack redistribute (414.71589s) stopped
T02 << 1463070164.24338698 Distribute overlap matrix (1407.01189s) stopped
T02 >> 1463070164.24752688 Blacs Orbital Layouts (11344.40551s) started
T02 >> 1463070164.25539899 General diagonalize (11282.21861s) started
T02 << 1463070221.06665397 General diagonalize (11339.02987s) stopped
T02 >> 1463070221.06670904 Redistribute coefs (0.92089s) started
T02 << 1463070221.07204890 Redistribute coefs (0.92623s) stopped
T02 >> 1463070221.07209802 Send coefs to domains (59.50418s) started
T02 << 1463070221.25899005 Send coefs to domains (59.69107s) stopped
T02 << 1463070221.25919604 Blacs Orbital Layouts (11401.41718s) stopped
T02 >> 1463070221.25922704 Calculate projections (566.01065s) started
T02 << 1463070223.98885894 Calculate projections (568.74028s) stopped
T02 << 1463070223.98922801 LCAO eigensolver (13831.04745s) stopped
T02 >> 1463070225.26352811 Density (3152.67726s) started
T02 >> 1463070225.26354408 Pseudo density (2602.67513s) started
T02 >> 1463070225.26587510 Calculate density matrix (2374.65844s) started
T02 << 1463070239.39319706 Calculate density matrix (2388.78576s) stopped
T02 >> 1463070239.39327312 Construct density (224.63799s) started
T02 << 1463070240.72926903 Construct density (225.97398s) stopped
T02 >> 1463070240.74392200 Symmetrize density (0.01427s) started
T02 << 1463070240.74399090 Symmetrize density (0.01434s) stopped
T02 << 1463070240.74588490 Pseudo density (2618.15747s) stopped
T02 >> 1463070240.74595094 Atomic density matrices (482.95202s) started
T02 << 1463070243.66912794 Atomic density matrices (485.87519s) stopped
T02 >> 1463070243.66916490 Multipole moments (1.69808s) started
T02 << 1463070243.68165398 Multipole moments (1.71057s) stopped
T02 >> 1463070243.68167901 Normalize (1.07250s) started
T02 << 1463070243.68747711 Normalize (1.07830s) stopped
T02 >> 1463070243.68753505 Mix (64.26679s) started
T02 << 1463070244.05068588 Mix (64.62994s) stopped
T02 << 1463070244.05078006 Density (3171.46451s) stopped
T02 >> 1463070244.05081892 Hamiltonian (7905.76789s) started
T02 >> 1463070244.05083609 vbar (4.16759s) started
T02 << 1463070244.08151007 vbar (4.19826s) stopped
T02 >> 1463070244.08158708 XC 3D grid (4661.55689s) started
T02 >> 1463070244.49834394 van der Waals (4510.06296s) started
T02 >> 1463070244.60528803 semilocal (907.94708s) started
T02 << 1463070250.02478099 semilocal (913.36657s) stopped
T02 >> 1463070250.09407210 redistribute (457.95166s) started
T02 << 1463070251.09615493 redistribute (458.95375s) stopped
T02 >> 1463070251.09620595 libvdwxc nonlocal (3114.37850s) started
T02 << 1463070269.75512409 libvdwxc nonlocal (3133.03742s) stopped
T02 >> 1463070269.75520110 redistribute (458.95379s) started
T02 << 1463070271.44514394 redistribute (460.64373s) stopped
T02 << 1463070271.44637394 van der Waals (4537.01099s) stopped
T02 << 1463070271.86162496 XC 3D grid (4689.33693s) stopped
T02 >> 1463070271.86167502 Poisson (924.50991s) started
T02 << 1463070277.69727397 Poisson (930.34551s) stopped
T02 >> 1463070277.69739795 Hartree integrate/restrict (62.92829s) started
T02 << 1463070277.74422312 Hartree integrate/restrict (62.97511s) stopped
T02 >> 1463070277.74433208 Hartree integrate/restrict (62.97519s) started
T02 << 1463070278.08073092 Hartree integrate/restrict (63.31159s) stopped
T02 >> 1463070278.08081508 Atomic (1335.65815s) started
T02 >> 1463070278.08383203 XC Correction (0.00599s) started
T02 << 1463070278.08386111 XC Correction (0.00602s) stopped
T02 << 1463070289.08607602 Atomic (1346.66341s) stopped
T02 >> 1463070289.08619404 Communicate (916.90168s) started
T02 << 1463070296.48724294 Communicate (924.30273s) stopped
T02 << 1463070296.48728395 Hamiltonian (7958.20436s) stopped
T02 >> 1463070296.48731089 LCAO eigensolver (13831.04746s) started
T02 >> 1463070296.48732495 Potential matrix (296.67035s) started
T02 << 1463070297.92642093 Potential matrix (298.10945s) stopped
T02 >> 1463070297.92650890 DistributedAtomicCorrection (156.21832s) started
T02 << 1463070298.70919895 DistributedAtomicCorrection (157.00101s) stopped
T02 >> 1463070298.70925307 Distribute overlap matrix (1407.01190s) started
T02 >> 1463070298.70930600 blocked summation (990.29489s) started
T02 << 1463070304.01510310 blocked summation (995.60069s) stopped
T02 >> 1463070304.02486110 Scalapack redistribute (414.71596s) started
T02 << 1463070305.95021009 Scalapack redistribute (416.64131s) stopped
T02 << 1463070305.95027900 Distribute overlap matrix (1414.25292s) stopped
T02 >> 1463070305.95514607 Blacs Orbital Layouts (11401.41720s) started
T02 >> 1463070305.96294904 General diagonalize (11339.02991s) started
T02 << 1463070361.72482896 General diagonalize (11394.79179s) stopped
T02 >> 1463070361.72487998 Redistribute coefs (0.92627s) started
T02 << 1463070361.73023510 Redistribute coefs (0.93162s) stopped
T02 >> 1463070361.73028398 Send coefs to domains (59.69111s) started
T02 << 1463070361.83832788 Send coefs to domains (59.79915s) stopped
T02 << 1463070361.83855009 Blacs Orbital Layouts (11457.30060s) stopped
T02 >> 1463070361.83858895 Calculate projections (568.74035s) started
T02 << 1463070364.57266402 Calculate projections (571.47442s) stopped
T02 << 1463070364.57303500 LCAO eigensolver (13899.13319s) stopped
T02 >> 1463070365.82640600 Density (3171.46453s) started
T02 >> 1463070365.82642293 Pseudo density (2618.15752s) started
T02 >> 1463070365.82844496 Calculate density matrix (2388.78582s) started
T02 << 1463070380.11271000 Calculate density matrix (2403.07008s) stopped
T02 >> 1463070380.11277890 Construct density (225.97404s) started
T02 << 1463070381.44649696 Construct density (227.30776s) stopped
T02 >> 1463070381.46098399 Symmetrize density (0.01436s) started
T02 << 1463070381.46105099 Symmetrize density (0.01443s) stopped
T02 << 1463070381.46298695 Pseudo density (2633.79408s) stopped
T02 >> 1463070381.46305609 Atomic density matrices (485.87522s) started
T02 << 1463070384.34725595 Atomic density matrices (488.75942s) stopped
T02 >> 1463070384.34729505 Multipole moments (1.71059s) started
T02 << 1463070384.35938001 Multipole moments (1.72267s) stopped
T02 >> 1463070384.35940409 Normalize (1.07834s) started
T02 << 1463070384.36522198 Normalize (1.08416s) stopped
T02 >> 1463070384.36528897 Mix (64.63003s) started
T02 << 1463070384.75546789 Mix (65.02021s) stopped
T02 << 1463070384.75553012 Density (3190.39365s) stopped
T02 >> 1463070384.75555897 Hamiltonian (7958.20437s) started
T02 >> 1463070384.75557303 vbar (4.19830s) started
T02 << 1463070384.77816391 vbar (4.22090s) stopped
T02 >> 1463070384.77831793 XC 3D grid (4689.33697s) started
T02 >> 1463070385.25893688 van der Waals (4537.01106s) started
T02 >> 1463070385.36608696 semilocal (913.36666s) started
T02 << 1463070390.83249402 semilocal (918.83307s) stopped
T02 >> 1463070390.90008807 redistribute (460.64380s) started
T02 << 1463070391.79386997 redistribute (461.53759s) stopped
T02 >> 1463070391.79392195 libvdwxc nonlocal (3133.03748s) started
T02 << 1463070410.43857908 libvdwxc nonlocal (3151.68214s) stopped
T02 >> 1463070410.43866491 redistribute (461.53763s) started
T02 << 1463070412.08374500 redistribute (463.18271s) stopped
T02 << 1463070412.08557701 van der Waals (4563.83770s) stopped
T02 << 1463070412.49684691 XC 3D grid (4717.05550s) stopped
T02 >> 1463070412.49689698 Poisson (930.34561s) started
T02 << 1463070416.90334296 Poisson (934.75206s) stopped
T02 >> 1463070416.90343595 Hartree integrate/restrict (63.31163s) started
T02 << 1463070416.94479799 Hartree integrate/restrict (63.35299s) stopped
T02 >> 1463070416.94484806 Hartree integrate/restrict (63.35302s) started
T02 << 1463070417.26924610 Hartree integrate/restrict (63.67742s) stopped
T02 >> 1463070417.26934099 Atomic (1346.66345s) started
T02 >> 1463070417.27213597 XC Correction (0.00603s) started
T02 << 1463070417.27216101 XC Correction (0.00606s) stopped
T02 << 1463070428.21804595 Atomic (1357.61215s) stopped
T02 >> 1463070428.21817708 Communicate (924.30276s) started
T02 << 1463070435.66047406 Communicate (931.74506s) stopped
T02 << 1463070435.66050005 Hamiltonian (8009.10931s) stopped
T02 >> 1463070435.66052198 LCAO eigensolver (13899.13321s) started
T02 >> 1463070435.66053510 Potential matrix (298.10950s) started
T02 << 1463070437.10873008 Potential matrix (299.55769s) stopped
T02 >> 1463070437.10881710 DistributedAtomicCorrection (157.00106s) started
T02 << 1463070437.88684702 DistributedAtomicCorrection (157.77909s) stopped
T02 >> 1463070437.88689995 Distribute overlap matrix (1414.25294s) started
T02 >> 1463070437.88695407 blocked summation (995.60073s) started
T02 << 1463070443.27851105 blocked summation (1000.99229s) stopped
T02 >> 1463070443.28796792 Scalapack redistribute (416.64135s) started
T02 << 1463070445.07495093 Scalapack redistribute (418.42833s) stopped
T02 << 1463070445.07504296 Distribute overlap matrix (1421.44108s) stopped
T02 >> 1463070445.07925200 Blacs Orbital Layouts (11457.30063s) started
T02 >> 1463070445.08702397 General diagonalize (11394.79183s) started
T02 << 1463070498.37793708 General diagonalize (11448.08275s) stopped
T02 >> 1463070498.37798905 Redistribute coefs (0.93166s) started
T02 << 1463070498.38315296 Redistribute coefs (0.93682s) stopped
T02 >> 1463070498.38320088 Send coefs to domains (59.79920s) started
T02 << 1463070498.78902698 Send coefs to domains (60.20503s) stopped
T02 << 1463070498.78929996 Blacs Orbital Layouts (11511.01067s) stopped
T02 >> 1463070498.78933597 Calculate projections (571.47448s) started
T02 << 1463070501.51837611 Calculate projections (574.20352s) stopped
T02 << 1463070501.51874399 LCAO eigensolver (13964.99143s) stopped
T02 >> 1463070502.77095103 Density (3190.39367s) started
T02 >> 1463070502.77096701 Pseudo density (2633.79414s) started
T02 >> 1463070502.77312589 Calculate density matrix (2403.07013s) started
T02 << 1463070518.06232905 Calculate density matrix (2418.35934s) stopped
T02 >> 1463070518.06239390 Construct density (227.30782s) started
T02 << 1463070519.39530492 Construct density (228.64073s) stopped
T02 >> 1463070519.40959692 Symmetrize density (0.01445s) started
T02 << 1463070519.40966797 Symmetrize density (0.01452s) stopped
T02 << 1463070519.41155100 Pseudo density (2650.43472s) stopped
T02 >> 1463070519.41161799 Atomic density matrices (488.75945s) started
T02 << 1463070522.28940392 Atomic density matrices (491.63724s) stopped
T02 >> 1463070522.28944206 Multipole moments (1.72269s) started
T02 << 1463070522.30212688 Multipole moments (1.73537s) stopped
T02 >> 1463070522.30215096 Normalize (1.08421s) started
T02 << 1463070522.30791593 Normalize (1.08998s) stopped
T02 >> 1463070522.30799007 Mix (65.02027s) started
T02 << 1463070522.68174100 Mix (65.39402s) stopped
T02 << 1463070522.68185210 Density (3210.30457s) stopped
T02 >> 1463070522.68189502 Hamiltonian (8009.10932s) started
T02 >> 1463070522.68191504 vbar (4.22099s) started
T02 << 1463070522.71305299 vbar (4.25212s) stopped
T02 >> 1463070522.71318102 XC 3D grid (4717.05553s) started
T02 >> 1463070523.21279192 van der Waals (4563.83774s) started
T02 >> 1463070523.31510711 semilocal (918.83315s) started
T02 << 1463070528.79322195 semilocal (924.31126s) stopped
T02 >> 1463070528.86280799 redistribute (463.18275s) started
T02 << 1463070529.75260401 redistribute (464.07255s) stopped
T02 >> 1463070529.75265908 libvdwxc nonlocal (3151.68219s) started
T02 << 1463070548.36979008 libvdwxc nonlocal (3170.29932s) stopped
T02 >> 1463070548.36983895 redistribute (464.07259s) started
T02 << 1463070549.94235492 redistribute (465.64510s) stopped
T02 << 1463070549.94328189 van der Waals (4590.56823s) stopped
T02 << 1463070550.36753511 XC 3D grid (4744.70989s) stopped
T02 >> 1463070550.36758995 Poisson (934.75212s) started
T02 << 1463070554.79899096 Poisson (939.18352s) stopped
T02 >> 1463070554.79910707 Hartree integrate/restrict (63.67746s) started
T02 << 1463070554.84139299 Hartree integrate/restrict (63.71975s) stopped
T02 >> 1463070554.84148788 Hartree integrate/restrict (63.71981s) started
T02 << 1463070555.17945600 Hartree integrate/restrict (64.05778s) stopped
T02 >> 1463070555.17954493 Atomic (1357.61218s) started
T02 >> 1463070555.18232298 XC Correction (0.00607s) started
T02 << 1463070555.18234611 XC Correction (0.00610s) stopped
T02 << 1463070565.61396503 Atomic (1368.04660s) stopped
T02 >> 1463070565.61409497 Communicate (931.74508s) started
T02 << 1463070572.68518710 Communicate (938.81617s) stopped
T02 << 1463070572.68522596 Hamiltonian (8059.11265s) stopped
T02 >> 1463070572.68525195 LCAO eigensolver (13964.99145s) started
T02 >> 1463070572.68526602 Potential matrix (299.55774s) started
T02 << 1463070574.12378407 Potential matrix (300.99626s) stopped
T02 >> 1463070574.12387109 DistributedAtomicCorrection (157.77913s) started
T02 << 1463070574.90365195 DistributedAtomicCorrection (158.55891s) stopped
T02 >> 1463070574.90377092 Distribute overlap matrix (1421.44109s) started
T02 >> 1463070574.90379691 blocked summation (1000.99232s) started
T02 << 1463070580.31214499 blocked summation (1006.40067s) stopped
T02 >> 1463070580.32106304 Scalapack redistribute (418.42839s) started
T02 << 1463070582.04239893 Scalapack redistribute (420.14973s) stopped
T02 << 1463070582.04249406 Distribute overlap matrix (1428.57982s) stopped
T02 >> 1463070582.04720592 Blacs Orbital Layouts (11511.01069s) started
T02 >> 1463070582.05511403 General diagonalize (11448.08279s) started
T02 << 1463070637.09501600 General diagonalize (11503.12269s) stopped
T02 >> 1463070637.09506011 Redistribute coefs (0.93686s) started
T02 << 1463070637.10011911 Redistribute coefs (0.94192s) stopped
T02 >> 1463070637.10015702 Send coefs to domains (60.20507s) started
T02 << 1463070637.45104504 Send coefs to domains (60.55596s) stopped
T02 << 1463070637.45131302 Blacs Orbital Layouts (11566.41480s) stopped
T02 >> 1463070637.45134711 Calculate projections (574.20358s) started
T02 << 1463070640.18748593 Calculate projections (576.93972s) stopped
T02 << 1463070640.18770599 LCAO eigensolver (14032.49390s) stopped
T02 >> 1463070641.45652103 Density (3210.30459s) started
T02 >> 1463070641.45653605 Pseudo density (2650.43478s) started
T02 >> 1463070641.45956802 Calculate density matrix (2418.35938s) started
T02 << 1463070655.58432603 Calculate density matrix (2432.48414s) stopped
T02 >> 1463070655.58438993 Construct density (228.64079s) started
T02 << 1463070656.92011309 Construct density (229.97652s) stopped
T02 >> 1463070656.93629098 Symmetrize density (0.01453s) started
T02 << 1463070656.93634510 Symmetrize density (0.01459s) stopped
T02 << 1463070656.93865991 Pseudo density (2665.91690s) stopped
T02 >> 1463070656.93871403 Atomic density matrices (491.63727s) started
T02 << 1463070659.88313007 Atomic density matrices (494.58169s) stopped
T02 >> 1463070659.88316989 Multipole moments (1.73539s) started
T02 << 1463070659.89538002 Multipole moments (1.74760s) stopped
T02 >> 1463070659.89540291 Normalize (1.09003s) started
T02 << 1463070659.90277195 Normalize (1.09740s) stopped
T02 >> 1463070659.90281296 Mix (65.39413s) started
T02 << 1463070660.32490396 Mix (65.81622s) stopped
T02 << 1463070660.32497191 Density (3229.17304s) stopped
T02 >> 1463070660.32500291 Hamiltonian (8059.11266s) started
T02 >> 1463070660.32502007 vbar (4.25220s) started
T02 << 1463070660.34975696 vbar (4.27693s) stopped
T02 >> 1463070660.34981608 XC 3D grid (4744.70993s) started
T02 >> 1463070660.86267209 van der Waals (4590.56826s) started
T02 >> 1463070660.97202802 semilocal (924.31132s) started
T02 << 1463070666.47640991 semilocal (929.81570s) stopped
T02 >> 1463070666.54317689 redistribute (465.64515s) started
T02 << 1463070667.42494297 redistribute (466.52691s) stopped
T02 >> 1463070667.42503309 libvdwxc nonlocal (3170.29936s) started
T02 << 1463070685.74688411 libvdwxc nonlocal (3188.62121s) stopped
T02 >> 1463070685.74695301 redistribute (466.52694s) started
T02 << 1463070687.60564899 redistribute (468.38564s) stopped
T02 << 1463070687.60668898 van der Waals (4617.31228s) stopped
T02 << 1463070688.03137803 XC 3D grid (4772.39149s) stopped
T02 >> 1463070688.03141999 Poisson (939.18361s) started
T02 << 1463070692.41640806 Poisson (943.56860s) stopped
T02 >> 1463070692.41651797 Hartree integrate/restrict (64.05782s) started
T02 << 1463070692.45949197 Hartree integrate/restrict (64.10080s) stopped
T02 >> 1463070692.45953894 Hartree integrate/restrict (64.10083s) started
T02 << 1463070692.78785110 Hartree integrate/restrict (64.42914s) stopped
T02 >> 1463070692.78792691 Atomic (1368.04662s) started
T02 >> 1463070692.79043794 XC Correction (0.00611s) started
T02 << 1463070692.79046702 XC Correction (0.00614s) stopped
T02 << 1463070702.80012894 Atomic (1378.05883s) stopped
T02 >> 1463070702.80023503 Communicate (938.81619s) started
T02 << 1463070709.84776306 Communicate (945.86372s) stopped
T02 << 1463070709.84779310 Hamiltonian (8108.63546s) stopped
T02 >> 1463070709.84781504 LCAO eigensolver (14032.49392s) started
T02 >> 1463070709.84782696 Potential matrix (300.99631s) started
T02 << 1463070711.28819799 Potential matrix (302.43668s) stopped
T02 >> 1463070711.28826690 DistributedAtomicCorrection (158.55896s) started
T02 << 1463070712.06715488 DistributedAtomicCorrection (159.33785s) stopped
T02 >> 1463070712.06724691 Distribute overlap matrix (1428.57983s) started
T02 >> 1463070712.06727099 blocked summation (1006.40071s) started
T02 << 1463070717.46592999 blocked summation (1011.79937s) stopped
T02 >> 1463070717.47508001 Scalapack redistribute (420.14979s) started
T02 << 1463070719.15889907 Scalapack redistribute (421.83361s) stopped
T02 << 1463070719.15898895 Distribute overlap matrix (1435.67157s) stopped
T02 >> 1463070719.16357589 Blacs Orbital Layouts (11566.41482s) started
T02 >> 1463070719.17140698 General diagonalize (11503.12272s) started
T02 << 1463070777.21079397 General diagonalize (11561.16211s) stopped
T02 >> 1463070777.21084595 Redistribute coefs (0.94195s) started
T02 << 1463070777.21634603 Redistribute coefs (0.94745s) stopped
T02 >> 1463070777.21639991 Send coefs to domains (60.55600s) started
T02 << 1463070777.31234002 Send coefs to domains (60.65194s) stopped
T02 << 1463070777.31258202 Blacs Orbital Layouts (11624.56383s) stopped
T02 >> 1463070777.31262207 Calculate projections (576.93977s) started
T02 << 1463070780.04419208 Calculate projections (579.67134s) stopped
T02 << 1463070780.04443502 LCAO eigensolver (14102.69054s) stopped
T02 << 1463070781.31596208 SCF-cycle (25735.16961s) stopped
T02 >> 1463070785.65227604 Force calculation (3173.57422s) started
T02 >> 1463070785.65237999 LCAO forces (2562.41613s) started
T02 >> 1463070785.65276790 Initial (0.00085s) started
T02 << 1463070785.65277910 Initial (0.00087s) stopped
T02 >> 1463070785.65944409 Get density matrix (1371.86716s) started
T02 << 1463070794.89300299 Get density matrix (1381.10072s) stopped
T02 >> 1463070794.89305592 Potential (359.80900s) started
T02 << 1463070804.61216688 Potential (369.52811s) stopped
T02 >> 1463070804.61223197 Get density matrix (1381.10076s) started
T02 << 1463070832.46807408 Get density matrix (1408.95660s) stopped
T02 >> 1463070832.46814203 Prepare TCI loop (89.01233s) started
T02 >> 1463070832.46874309 Get neighbors (79.66955s) started
T02 << 1463070834.78252101 Get neighbors (81.98332s) stopped
T02 >> 1463070834.78281689 broadcast dH (9.30142s) started
T02 << 1463070835.04993391 broadcast dH (9.56854s) stopped
T02 << 1463070835.04997993 Prepare TCI loop (91.59417s) stopped
T02 >> 1463070835.04999900 Not so complicated loop (237.04718s) started
T02 << 1463070841.69290900 Not so complicated loop (243.69009s) stopped
T02 >> 1463070841.84550905 Complicated loop (499.07202s) started
T02 << 1463070855.71528506 Complicated loop (512.94180s) stopped
T02 >> 1463070855.72813106 Wait for sum (0.00399s) started
T02 << 1463070855.72822595 Wait for sum (0.00408s) stopped
T02 << 1463070855.72824001 LCAO forces (2632.49199s) stopped
T02 << 1463070872.54725409 Force calculation (3260.46920s) stopped
T02 >> 1463070872.56639194 Initialization (4778.79407s) started
T02 << 1463070872.56661201 Initialization (4778.79429s) stopped
T02 >> 1463070872.56691790 Initialization (4778.79431s) started
T02 << 1463070872.56706500 Initialization (4778.79446s) stopped
T02 >> 1463070872.56721210 Initialization (4778.79447s) started
T02 << 1463070872.56735706 Initialization (4778.79462s) stopped
T02 >> 1463070892.92148590 Initialization (4778.79464s) started
T02 >> 1463070893.03831291 Basic WFS set positions (4.24725s) started
T02 >> 1463070893.03834009 Redistribute (0.01181s) started
T02 << 1463070893.03847694 Redistribute (0.01194s) stopped
T02 << 1463070893.17370009 Basic WFS set positions (4.38263s) stopped
T02 >> 1463070893.17372799 Basis functions set positions (79.77430s) started
T02 << 1463070895.42184806 Basis functions set positions (82.02242s) stopped
T02 >> 1463070895.42450690 TCI: Calculate S, T, P (736.58656s) started
T02 << 1463070916.54726601 TCI: Calculate S, T, P (757.70932s) stopped
T02 >> 1463070916.54736209 blocked summation (1139.24065s) started
T02 << 1463070955.43410110 blocked summation (1178.12739s) stopped
T02 >> 1463070955.44333291 Scalapack redistribute (175.49354s) started
T02 << 1463070959.13068199 Scalapack redistribute (179.18089s) stopped
T02 >> 1463070959.13171196 blocked summation (1178.12743s) started
T02 << 1463070960.09320998 blocked summation (1179.08893s) stopped
T02 >> 1463070960.10242105 Scalapack redistribute (179.18096s) started
T02 << 1463070960.58615708 Scalapack redistribute (179.66470s) stopped
T02 >> 1463070960.58841491 Redistribute (0.05261s) started
T02 << 1463070960.58919406 Redistribute (0.05339s) stopped
T02 >> 1463070962.29322791 Redistribute (0.05341s) started
T02 << 1463070962.29389906 Redistribute (0.05408s) stopped
T02 >> 1463070962.31155992 LCAO WFS Initialize (2566.00539s) started
T02 >> 1463070962.31161690 Density initialize from wavefunctions (538.25039s) started
T02 >> 1463070962.31541991 Calculate density matrix (370.75067s) started
T02 << 1463070972.19531894 Calculate density matrix (380.63057s) stopped
T02 >> 1463070972.19539309 Construct density (49.51330s) started
T02 << 1463070973.53185296 Construct density (50.84976s) stopped
T02 >> 1463070973.54541993 Symmetrize density (0.00306s) started
T02 << 1463070973.54549098 Symmetrize density (0.00313s) stopped
T02 << 1463070976.80795789 Density initialize from wavefunctions (552.74673s) stopped
T02 >> 1463070976.80825305 Hamiltonian (2026.76686s) started
T02 >> 1463070976.80827093 vbar (0.90085s) started
T02 << 1463070976.85581589 vbar (0.94839s) stopped
T02 >> 1463070976.85594702 XC 3D grid (1052.67821s) started
T02 >> 1463070977.31650090 van der Waals (1018.90750s) started
T02 >> 1463070977.41391993 semilocal (207.50019s) started
T02 << 1463070982.76744795 semilocal (212.85372s) stopped
T02 >> 1463070982.83892703 redistribute (100.94673s) started
T02 << 1463070983.76735210 redistribute (101.87516s) stopped
T02 >> 1463070983.76740408 libvdwxc nonlocal (703.75223s) started
T02 << 1463071002.86836410 libvdwxc nonlocal (722.85319s) stopped
T02 >> 1463071002.86844301 redistribute (101.87520s) started
T02 << 1463071004.56400490 redistribute (103.57076s) stopped
T02 << 1463071004.56507802 van der Waals (1046.15608s) stopped
T02 << 1463071004.99551702 XC 3D grid (1080.81778s) stopped
T02 >> 1463071004.99557996 Poisson (406.73782s) started
T02 << 1463071014.66938090 Poisson (416.41162s) stopped
T02 >> 1463071014.66945505 Hartree integrate/restrict (14.60157s) started
T02 << 1463071014.71685791 Hartree integrate/restrict (14.64898s) stopped
T02 >> 1463071014.71692204 Hartree integrate/restrict (14.64902s) started
T02 << 1463071015.06215906 Hartree integrate/restrict (14.99425s) stopped
T02 >> 1463071015.06224394 Atomic (338.37733s) started
T02 >> 1463071015.06612492 XC Correction (0.00144s) started
T02 << 1463071015.06615591 XC Correction (0.00147s) stopped
T02 << 1463071026.16436505 Atomic (349.47945s) stopped
T02 >> 1463071026.16456699 Communicate (213.43564s) started
T02 << 1463071033.65514803 Communicate (220.92622s) stopped
T02 << 1463071033.65518188 Hamiltonian (2083.61379s) stopped
T02 << 1463071033.65519595 LCAO WFS Initialize (2637.34903s) stopped
T02 << 1463071033.66803694 Initialization (4919.54119s) stopped
T02 >> 1463071033.69740701 SCF-cycle (25735.16963s) started
T02 >> 1463071033.69746208 LCAO eigensolver (14102.69056s) started
T02 >> 1463071033.69747591 Potential matrix (302.43672s) started
T02 << 1463071035.14717007 Potential matrix (303.88641s) stopped
T02 >> 1463071035.14725900 DistributedAtomicCorrection (159.33788s) started
T02 << 1463071035.93854403 DistributedAtomicCorrection (160.12917s) stopped
T02 >> 1463071035.93859911 Distribute overlap matrix (1435.67158s) started
T02 >> 1463071035.93864298 blocked summation (1011.79940s) started
T02 << 1463071041.17921090 blocked summation (1017.03997s) stopped
T02 >> 1463071041.18926597 Scalapack redistribute (421.83367s) started
T02 << 1463071042.95869303 Scalapack redistribute (423.60310s) stopped
T02 << 1463071042.95881200 Distribute overlap matrix (1442.69180s) stopped
T02 >> 1463071042.96302795 Blacs Orbital Layouts (11624.56385s) started
T02 >> 1463071042.97146511 General diagonalize (11561.16216s) started
T02 << 1463071100.72571301 General diagonalize (11618.91640s) stopped
T02 >> 1463071100.72576404 Redistribute coefs (0.94749s) started
T02 << 1463071100.73105407 Redistribute coefs (0.95278s) stopped
T02 >> 1463071100.73110294 Send coefs to domains (60.65199s) started
T02 << 1463071102.07505488 Send coefs to domains (61.99594s) stopped
T02 << 1463071102.07547212 Blacs Orbital Layouts (11683.67629s) stopped
T02 >> 1463071102.07550001 Calculate projections (579.67141s) started
T02 << 1463071104.81738210 Calculate projections (582.41329s) stopped
T02 << 1463071104.81758904 LCAO eigensolver (14173.81069s) stopped
T02 >> 1463071106.05475998 Density (3229.17305s) started
T02 >> 1463071106.05477500 Pseudo density (2665.91694s) started
T02 >> 1463071106.05777097 Calculate density matrix (2432.48418s) started
T02 << 1463071120.25871897 Calculate density matrix (2446.68512s) stopped
T02 >> 1463071120.25878310 Construct density (229.97657s) started
T02 << 1463071121.59230089 Construct density (231.31008s) stopped
T02 >> 1463071121.60808802 Symmetrize density (0.01461s) started
T02 << 1463071121.60814595 Symmetrize density (0.01466s) stopped
T02 << 1463071121.61043596 Pseudo density (2681.47261s) stopped
T02 >> 1463071121.61048889 Atomic density matrices (494.58171s) started
T02 << 1463071124.47004509 Atomic density matrices (497.44127s) stopped
T02 >> 1463071124.47007799 Multipole moments (1.74762s) started
T02 << 1463071124.48192406 Multipole moments (1.75946s) stopped
T02 >> 1463071124.48194790 Normalize (1.09743s) started
T02 << 1463071124.48849607 Normalize (1.10398s) stopped
T02 >> 1463071124.48853803 Mix (65.81629s) started
T02 << 1463071124.80612803 Mix (66.13388s) stopped
T02 << 1463071124.80617404 Density (3247.92447s) stopped
T02 >> 1463071124.80619597 Hamiltonian (8108.63547s) started
T02 >> 1463071124.80620909 vbar (4.27696s) started
T02 << 1463071124.82216501 vbar (4.29292s) stopped
T02 >> 1463071124.82225609 XC 3D grid (4772.39153s) started
T02 >> 1463071125.60404396 van der Waals (4617.31231s) started
T02 >> 1463071125.68407607 semilocal (929.81576s) started
T02 << 1463071130.88123798 semilocal (935.01292s) stopped
T02 >> 1463071130.94828010 redistribute (468.38568s) started
T02 << 1463071132.07973695 redistribute (469.51714s) stopped
T02 >> 1463071132.07978106 libvdwxc nonlocal (3188.62126s) started
T02 << 1463071150.63981199 libvdwxc nonlocal (3207.18129s) stopped
T02 >> 1463071150.63987899 redistribute (469.51717s) started
T02 << 1463071152.50759792 redistribute (471.38489s) stopped
T02 << 1463071152.50859499 van der Waals (4644.21687s) stopped
T02 << 1463071152.95172310 XC 3D grid (4800.52099s) stopped
T02 >> 1463071152.95176411 Poisson (943.56869s) started
T02 << 1463071158.84051895 Poisson (949.45744s) stopped
T02 >> 1463071158.84057689 Hartree integrate/restrict (64.42917s) started
T02 << 1463071158.87344098 Hartree integrate/restrict (64.46203s) stopped
T02 >> 1463071158.87350297 Hartree integrate/restrict (64.46207s) started
T02 << 1463071159.21111393 Hartree integrate/restrict (64.79968s) stopped
T02 >> 1463071159.21118808 Atomic (1378.05885s) started
T02 >> 1463071159.21373296 XC Correction (0.00615s) started
T02 << 1463071159.21374989 XC Correction (0.00617s) stopped
T02 << 1463071170.32215095 Atomic (1389.16981s) stopped
T02 >> 1463071170.32224011 Communicate (945.86374s) started
T02 << 1463071177.88059902 Communicate (953.42210s) stopped
T02 << 1463071177.88063407 Hamiltonian (8161.70991s) stopped
T02 >> 1463071177.88065696 LCAO eigensolver (14173.81071s) started
T02 >> 1463071177.88067007 Potential matrix (303.88646s) started
T02 << 1463071179.32589197 Potential matrix (305.33169s) stopped
T02 >> 1463071179.32596111 DistributedAtomicCorrection (160.12921s) started
T02 << 1463071180.09805012 DistributedAtomicCorrection (160.90130s) stopped
T02 >> 1463071180.09809303 Distribute overlap matrix (1442.69181s) started
T02 >> 1463071180.09813190 blocked summation (1017.04001s) started
T02 << 1463071185.34798408 blocked summation (1022.28986s) stopped
T02 >> 1463071185.35737610 Scalapack redistribute (423.60316s) started
T02 << 1463071187.15029812 Scalapack redistribute (425.39608s) stopped
T02 << 1463071187.15038109 Distribute overlap matrix (1449.74410s) stopped
T02 >> 1463071187.15503097 Blacs Orbital Layouts (11683.67631s) started
T02 >> 1463071187.16337490 General diagonalize (11618.91644s) started
T02 << 1463071240.96942401 General diagonalize (11672.72249s) stopped
T02 >> 1463071240.96946812 Redistribute coefs (0.95282s) started
T02 << 1463071240.97427297 Redistribute coefs (0.95762s) stopped
T02 >> 1463071240.97431111 Send coefs to domains (61.99597s) started
T02 << 1463071242.21077299 Send coefs to domains (63.23244s) stopped
T02 << 1463071242.21130896 Blacs Orbital Layouts (11738.73259s) stopped
T02 >> 1463071242.21133590 Calculate projections (582.41334s) started
T02 << 1463071244.94906902 Calculate projections (585.15108s) stopped
T02 << 1463071244.94924808 LCAO eigensolver (14240.87930s) stopped
T02 >> 1463071246.21419597 Density (3247.92448s) started
T02 >> 1463071246.21421099 Pseudo density (2681.47265s) started
T02 >> 1463071246.21708298 Calculate density matrix (2446.68517s) started
T02 << 1463071260.35489392 Calculate density matrix (2460.82298s) stopped
T02 >> 1463071260.35499501 Construct density (231.31014s) started
T02 << 1463071261.68907690 Construct density (232.64422s) stopped
T02 >> 1463071261.70517898 Symmetrize density (0.01468s) started
T02 << 1463071261.70523596 Symmetrize density (0.01474s) stopped
T02 << 1463071261.70749998 Pseudo density (2696.96594s) stopped
T02 >> 1463071261.70755506 Atomic density matrices (497.44129s) started
T02 << 1463071264.65251803 Atomic density matrices (500.38626s) stopped
T02 >> 1463071264.65255094 Multipole moments (1.75948s) started
T02 << 1463071264.66491294 Multipole moments (1.77184s) stopped
T02 >> 1463071264.66493702 Normalize (1.10401s) started
T02 << 1463071264.67115688 Normalize (1.11023s) stopped
T02 >> 1463071264.67119598 Mix (66.13392s) started
T02 << 1463071265.03329301 Mix (66.49602s) stopped
T02 << 1463071265.03335690 Density (3266.74364s) stopped
T02 >> 1463071265.03338504 Hamiltonian (8161.70992s) started
T02 >> 1463071265.03340006 vbar (4.29297s) started
T02 << 1463071265.05508709 vbar (4.31466s) stopped
T02 >> 1463071265.05517602 XC 3D grid (4800.52102s) started
T02 >> 1463071265.64717007 van der Waals (4644.21689s) started
T02 >> 1463071265.75057793 semilocal (935.01299s) started
T02 << 1463071271.19637895 semilocal (940.45879s) stopped
T02 >> 1463071271.26750898 redistribute (471.38495s) started
T02 << 1463071272.20238996 redistribute (472.31983s) stopped
T02 >> 1463071272.20243096 libvdwxc nonlocal (3207.18134s) started
T02 << 1463071290.41522288 libvdwxc nonlocal (3225.39413s) stopped
T02 >> 1463071290.41528702 redistribute (472.31986s) started
T02 << 1463071292.40207601 redistribute (474.30665s) stopped
T02 << 1463071292.40339088 van der Waals (4670.97311s) stopped
T02 << 1463071292.82916903 XC 3D grid (4828.29502s) stopped
T02 >> 1463071292.82921004 Poisson (949.45749s) started
T02 << 1463071298.84357905 Poisson (955.47186s) stopped
T02 >> 1463071298.84363294 Hartree integrate/restrict (64.79971s) started
T02 << 1463071298.88134599 Hartree integrate/restrict (64.83743s) stopped
T02 >> 1463071298.88143301 Hartree integrate/restrict (64.83748s) started
T02 << 1463071299.27454901 Hartree integrate/restrict (65.23059s) stopped
T02 >> 1463071299.27464890 Atomic (1389.16984s) started
T02 >> 1463071299.27700210 XC Correction (0.00618s) started
T02 << 1463071299.27702093 XC Correction (0.00620s) stopped
T02 << 1463071310.39171600 Atomic (1400.28690s) stopped
T02 >> 1463071310.39182401 Communicate (953.42212s) started
T02 << 1463071317.94250488 Communicate (960.97280s) stopped
T02 << 1463071317.94253302 Hamiltonian (8214.61907s) stopped
T02 >> 1463071317.94255400 LCAO eigensolver (14240.87932s) started
T02 >> 1463071317.94256711 Potential matrix (305.33173s) started
T02 << 1463071319.39633703 Potential matrix (306.78550s) stopped
T02 >> 1463071319.39640403 DistributedAtomicCorrection (160.90134s) started
T02 << 1463071320.17212105 DistributedAtomicCorrection (161.67705s) stopped
T02 >> 1463071320.17216492 Distribute overlap matrix (1449.74411s) started
T02 >> 1463071320.17220306 blocked summation (1022.28989s) started
T02 << 1463071325.51495409 blocked summation (1027.63264s) stopped
T02 >> 1463071325.52389789 Scalapack redistribute (425.39611s) started
T02 << 1463071327.22333694 Scalapack redistribute (427.09555s) stopped
T02 << 1463071327.22341204 Distribute overlap matrix (1456.79536s) stopped
T02 >> 1463071327.22787499 Blacs Orbital Layouts (11738.73261s) started
T02 >> 1463071327.23610592 General diagonalize (11672.72253s) started
T02 << 1463071383.49702311 General diagonalize (11728.98344s) stopped
T02 >> 1463071383.49707508 Redistribute coefs (0.95765s) started
T02 << 1463071383.50264406 Redistribute coefs (0.96322s) stopped
T02 >> 1463071383.50269389 Send coefs to domains (63.23251s) started
T02 << 1463071383.61052489 Send coefs to domains (63.34034s) stopped
T02 << 1463071383.61108589 Blacs Orbital Layouts (11795.11582s) stopped
T02 >> 1463071383.61112595 Calculate projections (585.15112s) started
T02 << 1463071386.34680295 Calculate projections (587.88680s) stopped
T02 << 1463071386.34703493 LCAO eigensolver (14309.28380s) stopped
T02 >> 1463071387.61401296 Density (3266.74365s) started
T02 >> 1463071387.61402798 Pseudo density (2696.96598s) started
T02 >> 1463071387.61643100 Calculate density matrix (2460.82305s) started
T02 << 1463071401.84297609 Calculate density matrix (2475.04960s) stopped
T02 >> 1463071401.84304690 Construct density (232.64427s) started
T02 << 1463071403.18056011 Construct density (233.98178s) stopped
T02 >> 1463071403.19444704 Symmetrize density (0.01476s) started
T02 << 1463071403.19451499 Symmetrize density (0.01483s) stopped
T02 << 1463071403.19649291 Pseudo density (2712.54845s) stopped
T02 >> 1463071403.19655490 Atomic density matrices (500.38628s) started
T02 << 1463071406.06612301 Atomic density matrices (503.25585s) stopped
T02 >> 1463071406.06616211 Multipole moments (1.77186s) started
T02 << 1463071406.07804608 Multipole moments (1.78374s) stopped
T02 >> 1463071406.07807112 Normalize (1.11026s) started
T02 << 1463071406.08407688 Normalize (1.11626s) stopped
T02 >> 1463071406.08417892 Mix (66.49608s) started
T02 << 1463071406.50387812 Mix (66.91578s) stopped
T02 << 1463071406.50394511 Density (3285.63359s) stopped
T02 >> 1463071406.50397706 Hamiltonian (8214.61908s) started
T02 >> 1463071406.50399399 vbar (4.31471s) started
T02 << 1463071406.52758694 vbar (4.33831s) stopped
T02 >> 1463071406.52771997 XC 3D grid (4828.29505s) started
T02 >> 1463071407.02824497 van der Waals (4670.97317s) started
T02 >> 1463071407.13766289 semilocal (940.45883s) started
T02 << 1463071412.50235009 semilocal (945.82352s) stopped
T02 >> 1463071412.57042289 redistribute (474.30672s) started
T02 << 1463071413.58573389 redistribute (475.32203s) stopped
T02 >> 1463071413.58578300 libvdwxc nonlocal (3225.39418s) started
T02 << 1463071432.54126811 libvdwxc nonlocal (3244.34967s) stopped
T02 >> 1463071432.54131889 redistribute (475.32207s) started
T02 << 1463071434.13997197 redistribute (476.92072s) stopped
T02 << 1463071434.14125299 van der Waals (4698.08617s) stopped
T02 << 1463071434.56180811 XC 3D grid (4856.32914s) stopped
T02 >> 1463071434.56185794 Poisson (955.47190s) started
T02 << 1463071440.42012596 Poisson (961.33016s) stopped
T02 >> 1463071440.42021489 Hartree integrate/restrict (65.23064s) started
T02 << 1463071440.46178794 Hartree integrate/restrict (65.27221s) stopped
T02 >> 1463071440.46183705 Hartree integrate/restrict (65.27225s) started
T02 << 1463071440.78801608 Hartree integrate/restrict (65.59842s) stopped
T02 >> 1463071440.78811002 Atomic (1400.28693s) started
T02 >> 1463071440.79131007 XC Correction (0.00621s) started
T02 << 1463071440.79134607 XC Correction (0.00625s) stopped
T02 << 1463071451.48397708 Atomic (1410.98280s) stopped
T02 >> 1463071451.48410797 Communicate (960.97282s) started
T02 << 1463071458.59525299 Communicate (968.08397s) stopped
T02 << 1463071458.59528399 Hamiltonian (8266.71039s) stopped
T02 >> 1463071458.59530711 LCAO eigensolver (14309.28382s) started
T02 >> 1463071458.59531999 Potential matrix (306.78553s) started
T02 << 1463071460.03739190 Potential matrix (308.22761s) stopped
T02 >> 1463071460.03747797 DistributedAtomicCorrection (161.67709s) started
T02 << 1463071460.84028292 DistributedAtomicCorrection (162.47989s) stopped
T02 >> 1463071460.84038997 Distribute overlap matrix (1456.79537s) started
T02 >> 1463071460.84041595 blocked summation (1027.63267s) started
T02 << 1463071466.16218495 blocked summation (1032.95444s) stopped
T02 >> 1463071466.17163801 Scalapack redistribute (427.09559s) started
T02 << 1463071467.88648009 Scalapack redistribute (428.81043s) stopped
T02 << 1463071467.88658404 Distribute overlap matrix (1463.84156s) stopped
T02 >> 1463071467.89054394 Blacs Orbital Layouts (11795.11584s) started
T02 >> 1463071467.89920211 General diagonalize (11728.98349s) started
T02 << 1463071522.78775597 General diagonalize (11783.87204s) stopped
T02 >> 1463071522.78780603 Redistribute coefs (0.96326s) started
T02 << 1463071522.79322410 Redistribute coefs (0.96868s) stopped
T02 >> 1463071522.79327393 Send coefs to domains (63.34038s) started
T02 << 1463071523.65509701 Send coefs to domains (64.20221s) stopped
T02 << 1463071523.65560889 Blacs Orbital Layouts (11850.88091s) stopped
T02 >> 1463071523.65564799 Calculate projections (587.88686s) started
T02 << 1463071526.39057994 Calculate projections (590.62179s) stopped
T02 << 1463071526.39095402 LCAO eigensolver (14377.07946s) stopped
T02 >> 1463071527.63347697 Density (3285.63360s) started
T02 >> 1463071527.63349295 Pseudo density (2712.54849s) started
T02 >> 1463071527.63611102 Calculate density matrix (2475.04964s) started
T02 << 1463071541.94137692 Calculate density matrix (2489.35491s) stopped
T02 >> 1463071541.94144797 Construct density (233.98184s) started
T02 << 1463071543.27871299 Construct density (235.31911s) stopped
T02 >> 1463071543.29245210 Symmetrize density (0.01485s) started
T02 << 1463071543.29252005 Symmetrize density (0.01491s) stopped
T02 << 1463071543.29450107 Pseudo density (2728.20950s) stopped
T02 >> 1463071543.29456806 Atomic density matrices (503.25588s) started
T02 << 1463071546.03892803 Atomic density matrices (506.00024s) stopped
T02 >> 1463071546.03897405 Multipole moments (1.78376s) started
T02 << 1463071546.05159092 Multipole moments (1.79638s) stopped
T02 >> 1463071546.05161595 Normalize (1.11633s) started
T02 << 1463071546.05744410 Normalize (1.12216s) stopped
T02 >> 1463071546.05754209 Mix (66.91584s) started
T02 << 1463071546.46620202 Mix (67.32450s) stopped
T02 << 1463071546.46626210 Density (3304.46639s) stopped
T02 >> 1463071546.46629000 Hamiltonian (8266.71040s) started
T02 >> 1463071546.46630597 vbar (4.33838s) started
T02 << 1463071546.51162291 vbar (4.38370s) stopped
T02 >> 1463071546.51175404 XC 3D grid (4856.32918s) started
T02 >> 1463071547.01912403 van der Waals (4698.08624s) started
T02 >> 1463071547.12905908 semilocal (945.82363s) started
T02 << 1463071552.47578907 semilocal (951.17036s) stopped
T02 >> 1463071552.54709601 redistribute (476.92076s) started
T02 << 1463071553.58820295 redistribute (477.96187s) stopped
T02 >> 1463071553.58828306 libvdwxc nonlocal (3244.34970s) started
T02 << 1463071572.14111590 libvdwxc nonlocal (3262.90254s) stopped
T02 >> 1463071572.14119196 redistribute (477.96190s) started
T02 << 1463071574.03891492 redistribute (479.85962s) stopped
T02 << 1463071574.04037905 van der Waals (4725.10749s) stopped
T02 << 1463071574.45521307 XC 3D grid (4884.27264s) stopped
T02 >> 1463071574.45525694 Poisson (961.33023s) started
T02 << 1463071578.89849997 Poisson (965.77347s) stopped
T02 >> 1463071578.89862394 Hartree integrate/restrict (65.59847s) started
T02 << 1463071578.93532705 Hartree integrate/restrict (65.63517s) stopped
T02 >> 1463071578.93546009 Hartree integrate/restrict (65.63526s) started
T02 << 1463071579.27701211 Hartree integrate/restrict (65.97681s) stopped
T02 >> 1463071579.27710009 Atomic (1410.98282s) started
T02 >> 1463071579.27968693 XC Correction (0.00626s) started
T02 << 1463071579.27970600 XC Correction (0.00628s) stopped
T02 << 1463071589.56075096 Atomic (1421.26647s) stopped
T02 >> 1463071589.56085610 Communicate (968.08399s) started
T02 << 1463071596.38816190 Communicate (974.91129s) stopped
T02 << 1463071596.38819289 Hamiltonian (8316.63230s) stopped
T02 >> 1463071596.38821602 LCAO eigensolver (14377.07948s) started
T02 >> 1463071596.38822794 Potential matrix (308.22766s) started
T02 << 1463071597.84009695 Potential matrix (309.67952s) stopped
T02 >> 1463071597.84017992 DistributedAtomicCorrection (162.47994s) started
T02 << 1463071598.62918901 DistributedAtomicCorrection (163.26895s) stopped
T02 >> 1463071598.62927890 Distribute overlap matrix (1463.84158s) started
T02 >> 1463071598.62930202 blocked summation (1032.95448s) started
T02 << 1463071603.94879198 blocked summation (1038.27397s) stopped
T02 >> 1463071603.95892310 Scalapack redistribute (428.81049s) started
T02 << 1463071605.60929108 Scalapack redistribute (430.46086s) stopped
T02 << 1463071605.60936809 Distribute overlap matrix (1470.82167s) stopped
T02 >> 1463071605.61393809 Blacs Orbital Layouts (11850.88093s) started
T02 >> 1463071605.62256908 General diagonalize (11783.87208s) started
T02 << 1463071661.08259010 General diagonalize (11839.33210s) stopped
T02 >> 1463071661.08264208 Redistribute coefs (0.96872s) started
T02 << 1463071661.08819604 Redistribute coefs (0.97427s) stopped
T02 >> 1463071661.08824396 Send coefs to domains (64.20225s) started
T02 << 1463071662.21036100 Send coefs to domains (65.32437s) stopped
T02 << 1463071662.21087790 Blacs Orbital Layouts (11907.47787s) stopped
T02 >> 1463071662.21092105 Calculate projections (590.62186s) started
T02 << 1463071664.94278693 Calculate projections (593.35372s) stopped
T02 << 1463071664.94322109 LCAO eigensolver (14445.63449s) stopped
T02 << 1463071666.18717909 SCF-cycle (26367.65940s) stopped
T02 >> 1463071670.53650999 Force calculation (3260.46923s) started
T02 >> 1463071670.53661990 LCAO forces (2632.49200s) started
T02 >> 1463071670.53701210 Initial (0.00088s) started
T02 << 1463071670.53702402 Initial (0.00089s) stopped
T02 >> 1463071670.54394388 Get density matrix (1408.95664s) started
T02 << 1463071679.73471808 Get density matrix (1418.14741s) stopped
T02 >> 1463071679.73483109 Potential (369.52816s) started
T02 << 1463071689.57414007 Potential (379.36747s) stopped
T02 >> 1463071689.57420897 Get density matrix (1418.14751s) started
T02 << 1463071717.32834411 Get density matrix (1445.90164s) stopped
T02 >> 1463071717.32842493 Prepare TCI loop (91.59418s) started
T02 >> 1463071717.32904911 Get neighbors (81.98340s) started
T02 << 1463071719.64098191 Get neighbors (84.29533s) stopped
T02 >> 1463071719.64125109 broadcast dH (9.56856s) started
T02 << 1463071720.06588697 broadcast dH (9.99320s) stopped
T02 << 1463071720.06593800 Prepare TCI loop (94.33169s) stopped
T02 >> 1463071720.06595898 Not so complicated loop (243.69014s) started
T02 << 1463071726.85429692 Not so complicated loop (250.47847s) stopped
T02 >> 1463071727.00404501 Complicated loop (512.94184s) started
T02 << 1463071740.74023604 Complicated loop (526.67803s) stopped
T02 >> 1463071740.75019693 Wait for sum (0.00410s) started
T02 << 1463071740.75028491 Wait for sum (0.00419s) stopped
T02 << 1463071740.75029993 LCAO forces (2702.70568s) stopped
T02 << 1463071756.19557095 Force calculation (3346.12829s) stopped
T02 >> 1463071756.21465898 Initialization (4919.54121s) started
T02 << 1463071756.21486998 Initialization (4919.54142s) stopped
T02 >> 1463071756.21519995 Initialization (4919.54144s) started
T02 << 1463071756.21534705 Initialization (4919.54158s) stopped
T02 >> 1463071756.21549201 Initialization (4919.54160s) started
T02 << 1463071756.21563601 Initialization (4919.54174s) stopped
T02 >> 1463071776.64113808 Initialization (4919.54176s) started
T02 >> 1463071776.64353991 Basic WFS set positions (4.38265s) started
T02 >> 1463071776.64356303 Redistribute (0.01196s) started
T02 << 1463071776.64370489 Redistribute (0.01210s) stopped
T02 << 1463071776.78070807 Basic WFS set positions (4.51982s) stopped
T02 >> 1463071776.78073597 Basis functions set positions (82.02245s) started
T02 << 1463071779.08705401 Basis functions set positions (84.32877s) stopped
T02 >> 1463071779.08984208 TCI: Calculate S, T, P (757.70936s) started
T02 << 1463071800.14654803 TCI: Calculate S, T, P (778.76606s) stopped
T02 >> 1463071800.14664888 blocked summation (1179.08897s) started
T02 << 1463071837.81894112 blocked summation (1216.76126s) stopped
T02 >> 1463071837.82845211 Scalapack redistribute (179.66475s) started
T02 << 1463071843.01593900 Scalapack redistribute (184.85223s) stopped
T02 >> 1463071843.01703906 blocked summation (1216.76130s) started
T02 << 1463071844.15332007 blocked summation (1217.89759s) stopped
T02 >> 1463071844.16348505 Scalapack redistribute (184.85230s) started
T02 << 1463071844.44923401 Scalapack redistribute (185.13804s) stopped
T02 >> 1463071844.45155597 Redistribute (0.05410s) started
T02 << 1463071844.45233893 Redistribute (0.05488s) stopped
T02 >> 1463071846.31944394 Redistribute (0.05490s) started
T02 << 1463071846.32013011 Redistribute (0.05558s) stopped
T02 >> 1463071846.34302807 LCAO WFS Initialize (2637.34905s) started
T02 >> 1463071846.34313011 Density initialize from wavefunctions (552.74678s) started
T02 >> 1463071846.34732389 Calculate density matrix (380.63062s) started
T02 << 1463071856.27589512 Calculate density matrix (390.55919s) stopped
T02 >> 1463071856.27597308 Construct density (50.84982s) started
T02 << 1463071857.61292911 Construct density (52.18677s) stopped
T02 >> 1463071857.62692595 Symmetrize density (0.00315s) started
T02 << 1463071857.62699509 Symmetrize density (0.00322s) stopped
T02 << 1463071860.76524997 Density initialize from wavefunctions (567.16890s) stopped
T02 >> 1463071860.76558089 Hamiltonian (2083.61381s) started
T02 >> 1463071860.76560211 vbar (0.94847s) started
T02 << 1463071860.79248190 vbar (0.97535s) stopped
T02 >> 1463071860.79263711 XC 3D grid (1080.81783s) started
T02 >> 1463071861.21365905 van der Waals (1046.15613s) started
T02 >> 1463071861.31924701 semilocal (212.85382s) started
T02 << 1463071866.78818393 semilocal (218.32276s) stopped
T02 >> 1463071866.85626793 redistribute (103.57081s) started
T02 << 1463071867.74201608 redistribute (104.45656s) stopped
T02 >> 1463071867.74206710 libvdwxc nonlocal (722.85325s) started
T02 << 1463071886.14511395 libvdwxc nonlocal (741.25630s) stopped
T02 >> 1463071886.14519405 redistribute (104.45659s) started
T02 << 1463071887.92677212 redistribute (106.23817s) stopped
T02 << 1463071887.92855692 van der Waals (1072.87102s) stopped
T02 << 1463071888.35424089 XC 3D grid (1108.37944s) stopped
T02 >> 1463071888.35429192 Poisson (416.41167s) started
T02 << 1463071898.49626398 Poisson (426.55365s) stopped
T02 >> 1463071898.49638700 Hartree integrate/restrict (14.99429s) started
T02 << 1463071898.53692794 Hartree integrate/restrict (15.03483s) stopped
T02 >> 1463071898.53700209 Hartree integrate/restrict (15.03488s) started
T02 << 1463071898.86477995 Hartree integrate/restrict (15.36266s) stopped
T02 >> 1463071898.86486411 Atomic (349.47948s) started
T02 >> 1463071898.86876512 XC Correction (0.00149s) started
T02 << 1463071898.86879706 XC Correction (0.00152s) stopped
T02 << 1463071910.33447909 Atomic (360.94909s) stopped
T02 >> 1463071910.33468699 Communicate (220.92624s) started
T02 << 1463071917.87284589 Communicate (228.46440s) stopped
T02 << 1463071917.87288094 Hamiltonian (2140.72111s) stopped
T02 << 1463071917.87289405 LCAO WFS Initialize (2708.87891s) stopped
T02 << 1463071917.88563895 Initialization (5060.78626s) stopped
T02 >> 1463071917.91498399 SCF-cycle (26367.65942s) started
T02 >> 1463071917.91504002 LCAO eigensolver (14445.63451s) started
T02 >> 1463071917.91505408 Potential matrix (309.67957s) started
T02 << 1463071919.36144996 Potential matrix (311.12597s) stopped
T02 >> 1463071919.36153698 DistributedAtomicCorrection (163.26898s) started
T02 << 1463071920.16818094 DistributedAtomicCorrection (164.07563s) stopped
T02 >> 1463071920.16823506 Distribute overlap matrix (1470.82168s) started
T02 >> 1463071920.16828895 blocked summation (1038.27400s) started
T02 << 1463071925.58292890 blocked summation (1043.68864s) stopped
T02 >> 1463071925.59225202 Scalapack redistribute (430.46090s) started
T02 << 1463071927.16071010 Scalapack redistribute (432.02936s) stopped
T02 << 1463071927.16080594 Distribute overlap matrix (1477.81425s) stopped
T02 >> 1463071927.16451693 Blacs Orbital Layouts (11907.47789s) started
T02 >> 1463071927.17227507 General diagonalize (11839.33215s) started
T02 << 1463071982.05827093 General diagonalize (11894.21814s) stopped
T02 >> 1463071982.05832005 Redistribute coefs (0.97431s) started
T02 << 1463071982.06310606 Redistribute coefs (0.97910s) stopped
T02 >> 1463071982.06314492 Send coefs to domains (65.32442s) started
T02 << 1463071982.23700309 Send coefs to domains (65.49828s) stopped
T02 << 1463071982.23731089 Blacs Orbital Layouts (11962.55068s) stopped
T02 >> 1463071982.23734307 Calculate projections (593.35379s) started
T02 << 1463071984.97343993 Calculate projections (596.08988s) stopped
T02 << 1463071984.97386193 LCAO eigensolver (14512.69333s) stopped
T02 >> 1463071986.20609188 Density (3304.46640s) started
T02 >> 1463071986.20610595 Pseudo density (2728.20955s) started
T02 >> 1463071986.20857501 Calculate density matrix (2489.35496s) started
T02 << 1463072000.65881109 Calculate density matrix (2503.80520s) stopped
T02 >> 1463072000.65886688 Construct density (235.31917s) started
T02 << 1463072001.99477506 Construct density (236.65507s) stopped
T02 >> 1463072002.01079702 Symmetrize density (0.01493s) started
T02 << 1463072002.01085091 Symmetrize density (0.01498s) stopped
T02 << 1463072002.01317906 Pseudo density (2744.01663s) stopped
T02 >> 1463072002.01323509 Atomic density matrices (506.00027s) started
T02 << 1463072004.89089298 Atomic density matrices (508.87793s) stopped
T02 >> 1463072004.89092588 Multipole moments (1.79639s) started
T02 << 1463072004.90338898 Multipole moments (1.80886s) stopped
T02 >> 1463072004.90341306 Normalize (1.12224s) started
T02 << 1463072004.90981507 Normalize (1.12864s) stopped
T02 >> 1463072004.90985203 Mix (67.32456s) started
T02 << 1463072005.25279307 Mix (67.66750s) stopped
T02 << 1463072005.25285792 Density (3323.51317s) stopped
T02 >> 1463072005.25291491 Hamiltonian (8316.63231s) started
T02 >> 1463072005.25293112 vbar (4.38378s) started
T02 << 1463072005.28176904 vbar (4.41262s) stopped
T02 >> 1463072005.28185892 XC 3D grid (4884.27267s) started
T02 >> 1463072005.74022007 van der Waals (4725.10754s) started
T02 >> 1463072005.84735298 semilocal (951.17044s) started
T02 << 1463072011.24209905 semilocal (956.56518s) stopped
T02 >> 1463072011.31220293 redistribute (479.85968s) started
T02 << 1463072012.33048391 redistribute (480.87796s) stopped
T02 >> 1463072012.33052707 libvdwxc nonlocal (3262.90259s) started
T02 << 1463072030.92177105 libvdwxc nonlocal (3281.49383s) stopped
T02 >> 1463072030.92183399 redistribute (480.87800s) started
T02 << 1463072032.80438590 redistribute (482.76055s) stopped
T02 << 1463072032.80619788 van der Waals (4752.17352s) stopped
T02 << 1463072033.22518396 XC 3D grid (4912.21599s) stopped
T02 >> 1463072033.22522712 Poisson (965.77356s) started
T02 << 1463072037.60193706 Poisson (970.15027s) stopped
T02 >> 1463072037.60204291 Hartree integrate/restrict (65.97685s) started
T02 << 1463072037.63781190 Hartree integrate/restrict (66.01262s) stopped
T02 >> 1463072037.63787603 Hartree integrate/restrict (66.01266s) started
T02 << 1463072037.97740102 Hartree integrate/restrict (66.35219s) stopped
T02 >> 1463072037.97747898 Atomic (1421.26650s) started
T02 >> 1463072037.97988105 XC Correction (0.00629s) started
T02 << 1463072037.97989607 XC Correction (0.00631s) stopped
T02 << 1463072049.46332693 Atomic (1432.75234s) stopped
T02 >> 1463072049.46341395 Communicate (974.91131s) started
T02 << 1463072057.00761700 Communicate (982.45551s) stopped
T02 << 1463072057.00764394 Hamiltonian (8368.38704s) stopped
T02 >> 1463072057.00766397 LCAO eigensolver (14512.69335s) started
T02 >> 1463072057.00767589 Potential matrix (311.12602s) started
T02 << 1463072058.45681405 Potential matrix (312.57516s) stopped
T02 >> 1463072058.45688295 DistributedAtomicCorrection (164.07567s) started
T02 << 1463072059.25270891 DistributedAtomicCorrection (164.87150s) stopped
T02 >> 1463072059.25275302 Distribute overlap matrix (1477.81426s) started
T02 >> 1463072059.25279903 blocked summation (1043.68867s) started
T02 << 1463072064.65729403 blocked summation (1049.09317s) stopped
T02 >> 1463072064.66687393 Scalapack redistribute (432.02942s) started
T02 << 1463072066.38766909 Scalapack redistribute (433.75021s) stopped
T02 << 1463072066.38775396 Distribute overlap matrix (1484.94926s) stopped
T02 >> 1463072066.39229989 Blacs Orbital Layouts (11962.55070s) started
T02 >> 1463072066.40042806 General diagonalize (11894.21818s) started
T02 << 1463072124.33655095 General diagonalize (11952.15430s) stopped
T02 >> 1463072124.33660197 Redistribute coefs (0.97912s) started
T02 << 1463072124.34216499 Redistribute coefs (0.98469s) stopped
T02 >> 1463072124.34221506 Send coefs to domains (65.49832s) started
T02 << 1463072125.38057995 Send coefs to domains (66.53668s) stopped
T02 << 1463072125.38091493 Blacs Orbital Layouts (12021.53932s) stopped
T02 >> 1463072125.38095307 Calculate projections (596.08993s) started
T02 << 1463072128.11363292 Calculate projections (598.82261s) stopped
T02 << 1463072128.11407590 LCAO eigensolver (14583.79976s) stopped
T02 >> 1463072129.35168004 Density (3323.51321s) started
T02 >> 1463072129.35169697 Pseudo density (2744.01667s) started
T02 >> 1463072129.35336304 Calculate density matrix (2503.80524s) started
T02 << 1463072143.60675097 Calculate density matrix (2518.05863s) stopped
T02 >> 1463072143.60685706 Construct density (236.65513s) started
T02 << 1463072144.94449711 Construct density (237.99277s) stopped
T02 >> 1463072144.95909810 Symmetrize density (0.01500s) started
T02 << 1463072144.95916510 Symmetrize density (0.01507s) stopped
T02 << 1463072144.96116400 Pseudo density (2759.62614s) stopped
T02 >> 1463072144.96122909 Atomic density matrices (508.87795s) started
T02 << 1463072147.78857303 Atomic density matrices (511.70530s) stopped
T02 >> 1463072147.78861094 Multipole moments (1.80887s) started
T02 << 1463072147.80070710 Multipole moments (1.82097s) stopped
T02 >> 1463072147.80073190 Normalize (1.12867s) started
T02 << 1463072147.80653691 Normalize (1.13448s) stopped
T02 >> 1463072147.80662704 Mix (67.66757s) started
T02 << 1463072148.22056007 Mix (68.08150s) stopped
T02 << 1463072148.22062492 Density (3342.38215s) stopped
T02 >> 1463072148.22065306 Hamiltonian (8368.38706s) started
T02 >> 1463072148.22067308 vbar (4.41266s) started
T02 << 1463072148.23932409 vbar (4.43131s) stopped
T02 >> 1463072148.23942399 XC 3D grid (4912.21603s) started
T02 >> 1463072148.70855093 van der Waals (4752.17357s) started
T02 >> 1463072148.81522489 semilocal (956.56524s) started
T02 << 1463072154.27528596 semilocal (962.02530s) stopped
T02 >> 1463072154.34441090 redistribute (482.76059s) started
T02 << 1463072155.26665807 redistribute (483.68284s) stopped
T02 >> 1463072155.26670909 libvdwxc nonlocal (3281.49388s) started
T02 << 1463072173.95916009 libvdwxc nonlocal (3300.18633s) stopped
T02 >> 1463072173.95923901 redistribute (483.68287s) started
T02 << 1463072175.54072309 redistribute (485.26436s) stopped
T02 << 1463072175.54234004 van der Waals (4779.00736s) stopped
T02 << 1463072175.96044803 XC 3D grid (4939.93705s) stopped
T02 >> 1463072175.96049690 Poisson (970.15036s) started
T02 << 1463072180.65181088 Poisson (974.84168s) stopped
T02 >> 1463072180.65194106 Hartree integrate/restrict (66.35222s) started
T02 << 1463072180.69596505 Hartree integrate/restrict (66.39625s) stopped
T02 >> 1463072180.69602108 Hartree integrate/restrict (66.39628s) started
T02 << 1463072181.03199100 Hartree integrate/restrict (66.73225s) stopped
T02 >> 1463072181.03208208 Atomic (1432.75237s) started
T02 >> 1463072181.03482604 XC Correction (0.00632s) started
T02 << 1463072181.03484392 XC Correction (0.00634s) stopped
T02 << 1463072192.43482494 Atomic (1444.15511s) stopped
T02 >> 1463072192.43495798 Communicate (982.45553s) started
T02 << 1463072199.92214799 Communicate (989.94272s) stopped
T02 << 1463072199.92217493 Hamiltonian (8420.08858s) stopped
T02 >> 1463072199.92219806 LCAO eigensolver (14583.79978s) started
T02 >> 1463072199.92221093 Potential matrix (312.57519s) started
T02 << 1463072201.36603904 Potential matrix (314.01902s) stopped
T02 >> 1463072201.36612606 DistributedAtomicCorrection (164.87153s) started
T02 << 1463072202.16617990 DistributedAtomicCorrection (165.67159s) stopped
T02 >> 1463072202.16623306 Distribute overlap matrix (1484.94928s) started
T02 >> 1463072202.16628504 blocked summation (1049.09320s) started
T02 << 1463072207.69244790 blocked summation (1054.61936s) stopped
T02 >> 1463072207.70171309 Scalapack redistribute (433.75027s) started
T02 << 1463072209.33054590 Scalapack redistribute (435.37910s) stopped
T02 << 1463072209.33065510 Distribute overlap matrix (1492.11370s) stopped
T02 >> 1463072209.33478904 Blacs Orbital Layouts (12021.53934s) started
T02 >> 1463072209.34264493 General diagonalize (11952.15435s) started
T02 << 1463072266.80221295 General diagonalize (12009.61392s) stopped
T02 >> 1463072266.80225801 Redistribute coefs (0.98473s) started
T02 << 1463072266.80737305 Redistribute coefs (0.98984s) stopped
T02 >> 1463072266.80743289 Send coefs to domains (66.53676s) started
T02 << 1463072266.90526795 Send coefs to domains (66.63460s) stopped
T02 << 1463072266.90552807 Blacs Orbital Layouts (12079.11008s) stopped
T02 >> 1463072266.90555811 Calculate projections (598.82267s) started
T02 << 1463072269.64215708 Calculate projections (601.55927s) stopped
T02 << 1463072269.64256001 LCAO eigensolver (14653.52014s) stopped
T02 >> 1463072270.90857196 Density (3342.38217s) started
T02 >> 1463072270.90858793 Pseudo density (2759.62619s) started
T02 >> 1463072270.91178298 Calculate density matrix (2518.05870s) started
T02 << 1463072285.06317902 Calculate density matrix (2532.21009s) stopped
T02 >> 1463072285.06323195 Construct density (237.99283s) started
T02 << 1463072286.39807010 Construct density (239.32767s) stopped
T02 >> 1463072286.41478610 Symmetrize density (0.01509s) started
T02 << 1463072286.41484094 Symmetrize density (0.01514s) stopped
T02 << 1463072286.41714096 Pseudo density (2775.13474s) stopped
T02 >> 1463072286.41719508 Atomic density matrices (511.70533s) started
T02 << 1463072289.29557610 Atomic density matrices (514.58371s) stopped
T02 >> 1463072289.29561305 Multipole moments (1.82099s) started
T02 << 1463072289.30812502 Multipole moments (1.83350s) stopped
T02 >> 1463072289.30814910 Normalize (1.13454s) started
T02 << 1463072289.31818199 Normalize (1.14457s) stopped
T02 >> 1463072289.31821990 Mix (68.08156s) started
T02 << 1463072289.75664210 Mix (68.51999s) stopped
T02 << 1463072289.75668907 Density (3361.23029s) stopped
T02 >> 1463072289.75671411 Hamiltonian (8420.08859s) started
T02 >> 1463072289.75672793 vbar (4.43137s) started
T02 << 1463072289.77649999 vbar (4.45114s) stopped
T02 >> 1463072289.77658892 XC 3D grid (4939.93709s) started
T02 >> 1463072290.28701806 van der Waals (4779.00740s) started
T02 >> 1463072290.39460707 semilocal (962.02537s) started
T02 << 1463072295.86513805 semilocal (967.49590s) stopped
T02 >> 1463072295.93363595 redistribute (485.26442s) started
T02 << 1463072296.85328197 redistribute (486.18406s) stopped
T02 >> 1463072296.85332394 libvdwxc nonlocal (3300.18639s) started
T02 << 1463072315.54384208 libvdwxc nonlocal (3318.87691s) stopped
T02 >> 1463072315.54390693 redistribute (486.18409s) started
T02 << 1463072317.42273092 redistribute (488.06292s) stopped
T02 << 1463072317.42456198 van der Waals (4806.14495s) stopped
T02 << 1463072317.84143400 XC 3D grid (4968.00193s) stopped
T02 >> 1463072317.84149289 Poisson (974.84178s) started
T02 << 1463072322.23180795 Poisson (979.23210s) stopped
T02 >> 1463072322.23190999 Hartree integrate/restrict (66.73229s) started
T02 << 1463072322.26997089 Hartree integrate/restrict (66.77036s) stopped
T02 >> 1463072322.27003908 Hartree integrate/restrict (66.77040s) started
T02 << 1463072322.60170794 Hartree integrate/restrict (67.10207s) stopped
T02 >> 1463072322.60178494 Atomic (1444.15514s) started
T02 >> 1463072322.60435510 XC Correction (0.00635s) started
T02 << 1463072322.60437799 XC Correction (0.00637s) stopped
T02 << 1463072333.46624207 Atomic (1455.01959s) stopped
T02 >> 1463072333.46635008 Communicate (989.94274s) started
T02 << 1463072341.24447703 Communicate (997.72087s) stopped
T02 << 1463072341.24451399 Hamiltonian (8471.57639s) stopped
T02 >> 1463072341.24453902 LCAO eigensolver (14653.52016s) started
T02 >> 1463072341.24455190 Potential matrix (314.01907s) started
T02 << 1463072342.69207501 Potential matrix (315.46660s) stopped
T02 >> 1463072342.69215989 DistributedAtomicCorrection (165.67163s) started
T02 << 1463072343.48574901 DistributedAtomicCorrection (166.46522s) stopped
T02 >> 1463072343.48584390 Distribute overlap matrix (1492.11371s) started
T02 >> 1463072343.48586798 blocked summation (1054.61941s) started
T02 << 1463072348.97250891 blocked summation (1060.10605s) stopped
T02 >> 1463072348.98175907 Scalapack redistribute (435.37917s) started
T02 << 1463072350.65751600 Scalapack redistribute (437.05492s) stopped
T02 << 1463072350.65759706 Distribute overlap matrix (1499.28546s) stopped
T02 >> 1463072350.66234803 Blacs Orbital Layouts (12079.11010s) started
T02 >> 1463072350.67000198 General diagonalize (12009.61395s) started
T02 << 1463072404.88463807 General diagonalize (12063.82859s) stopped
T02 >> 1463072404.88468194 Redistribute coefs (0.98989s) started
T02 << 1463072404.88968897 Redistribute coefs (0.99490s) stopped
T02 >> 1463072404.88972998 Send coefs to domains (66.63463s) started
T02 << 1463072405.21748710 Send coefs to domains (66.96239s) stopped
T02 << 1463072405.21770000 Blacs Orbital Layouts (12133.66545s) stopped
T02 >> 1463072405.21773195 Calculate projections (601.55932s) started
T02 << 1463072407.95933890 Calculate projections (604.30093s) stopped
T02 << 1463072407.95968390 LCAO eigensolver (14720.23530s) stopped
T02 >> 1463072409.19924593 Density (3361.23030s) started
T02 >> 1463072409.19926095 Pseudo density (2775.13479s) started
T02 >> 1463072409.20148993 Calculate density matrix (2532.21014s) started
T02 << 1463072424.46866012 Calculate density matrix (2547.47731s) stopped
T02 >> 1463072424.46872401 Construct density (239.32772s) started
T02 << 1463072425.81082702 Construct density (240.66982s) stopped
T02 >> 1463072425.82771397 Symmetrize density (0.01518s) started
T02 << 1463072425.82776999 Symmetrize density (0.01524s) stopped
T02 << 1463072425.83007503 Pseudo density (2791.76560s) stopped
T02 >> 1463072425.83013010 Atomic density matrices (514.58373s) started
T02 << 1463072428.67762494 Atomic density matrices (517.43123s) stopped
T02 >> 1463072428.67766404 Multipole moments (1.83352s) started
T02 << 1463072428.69011593 Multipole moments (1.84597s) stopped
T02 >> 1463072428.69014001 Normalize (1.14460s) started
T02 << 1463072428.69618201 Normalize (1.15064s) stopped
T02 >> 1463072428.69622302 Mix (68.52003s) started
T02 << 1463072429.12245989 Mix (68.94627s) stopped
T02 << 1463072429.12252402 Density (3381.15358s) stopped
T02 >> 1463072429.12255311 Hamiltonian (8471.57640s) started
T02 >> 1463072429.12256789 vbar (4.45119s) started
T02 << 1463072429.14635301 vbar (4.47497s) stopped
T02 >> 1463072429.14647603 XC 3D grid (4968.00198s) started
T02 >> 1463072429.61002898 van der Waals (4806.14503s) started
T02 >> 1463072429.71669507 semilocal (967.49597s) started
T02 << 1463072435.23701096 semilocal (973.01628s) stopped
T02 >> 1463072435.30756307 redistribute (488.06301s) started
T02 << 1463072436.19835997 redistribute (488.95381s) stopped
T02 >> 1463072436.19847488 libvdwxc nonlocal (3318.87696s) started
T02 << 1463072454.74980593 libvdwxc nonlocal (3337.42829s) stopped
T02 >> 1463072454.74988294 redistribute (488.95385s) started
T02 << 1463072456.35559201 redistribute (490.55955s) stopped
T02 << 1463072456.35717297 van der Waals (4832.89217s) stopped
T02 << 1463072456.77192903 XC 3D grid (4995.62744s) stopped
T02 >> 1463072456.77198195 Poisson (979.23217s) started
T02 << 1463072461.15077996 Poisson (983.61097s) stopped
T02 >> 1463072461.15086293 Hartree integrate/restrict (67.10210s) started
T02 << 1463072461.19137907 Hartree integrate/restrict (67.14262s) stopped
T02 >> 1463072461.19146299 Hartree integrate/restrict (67.14268s) started
T02 << 1463072461.53812790 Hartree integrate/restrict (67.48935s) stopped
T02 >> 1463072461.53821397 Atomic (1455.01962s) started
T02 >> 1463072461.54118109 XC Correction (0.00639s) started
T02 << 1463072461.54120398 XC Correction (0.00641s) stopped
T02 << 1463072472.06836009 Atomic (1465.54976s) stopped
T02 >> 1463072472.06848693 Communicate (997.72089s) started
T02 << 1463072479.29793501 Communicate (1004.95034s) stopped
T02 << 1463072479.29796100 Hamiltonian (8521.75181s) stopped
T02 >> 1463072479.29798198 LCAO eigensolver (14720.23532s) started
T02 >> 1463072479.29799509 Potential matrix (315.46665s) started
T02 << 1463072480.74465990 Potential matrix (316.91331s) stopped
T02 >> 1463072480.74474692 DistributedAtomicCorrection (166.46525s) started
T02 << 1463072481.56713200 DistributedAtomicCorrection (167.28764s) stopped
T02 >> 1463072481.56725407 Distribute overlap matrix (1499.28548s) started
T02 >> 1463072481.56728005 blocked summation (1060.10608s) started
T02 << 1463072486.98499799 blocked summation (1065.52379s) stopped
T02 >> 1463072486.99454808 Scalapack redistribute (437.05498s) started
T02 << 1463072488.66506410 Scalapack redistribute (438.72549s) stopped
T02 << 1463072488.66513705 Distribute overlap matrix (1506.38336s) stopped
T02 >> 1463072488.66999292 Blacs Orbital Layouts (12133.66547s) started
T02 >> 1463072488.67794490 General diagonalize (12063.82862s) started
T02 << 1463072545.87334204 General diagonalize (12121.02402s) stopped
T02 >> 1463072545.87339401 Redistribute coefs (0.99493s) started
T02 << 1463072545.87899494 Redistribute coefs (1.00053s) stopped
T02 >> 1463072545.87905002 Send coefs to domains (66.96242s) started
T02 << 1463072545.98582697 Send coefs to domains (67.06920s) stopped
T02 << 1463072545.98608303 Blacs Orbital Layouts (12190.98156s) stopped
T02 >> 1463072545.98612809 Calculate projections (604.30097s) started
T02 << 1463072548.71612000 Calculate projections (607.03097s) stopped
T02 << 1463072548.71651602 LCAO eigensolver (14789.65385s) stopped
T02 << 1463072549.97317505 SCF-cycle (26999.71761s) stopped
T02 >> 1463072554.34550190 Force calculation (3346.12832s) started
T02 >> 1463072554.34560800 LCAO forces (2702.70569s) started
T02 >> 1463072554.34599996 Initial (0.00090s) started
T02 << 1463072554.34601092 Initial (0.00091s) stopped
T02 >> 1463072554.35280299 Get density matrix (1445.90169s) started
T02 << 1463072563.55901599 Get density matrix (1455.10791s) stopped
T02 >> 1463072563.55909491 Potential (379.36752s) started
T02 << 1463072573.28356600 Potential (389.09200s) stopped
T02 >> 1463072573.28363204 Get density matrix (1455.10797s) started
T02 << 1463072601.11482906 Get density matrix (1482.93917s) stopped
T02 >> 1463072601.11491394 Prepare TCI loop (94.33171s) started
T02 >> 1463072601.11554599 Get neighbors (84.29536s) started
T02 << 1463072603.41698503 Get neighbors (86.59680s) stopped
T02 >> 1463072603.41725612 broadcast dH (9.99323s) started
T02 << 1463072603.62972212 broadcast dH (10.20570s) stopped
T02 << 1463072603.62976694 Prepare TCI loop (96.84656s) stopped
T02 >> 1463072603.62978506 Not so complicated loop (250.47852s) started
T02 << 1463072610.39658308 Not so complicated loop (257.24532s) stopped
T02 >> 1463072610.54783201 Complicated loop (526.67808s) started
T02 << 1463072624.24830604 Complicated loop (540.37855s) stopped
T02 >> 1463072624.26122594 Wait for sum (0.00420s) started
T02 << 1463072624.26132607 Wait for sum (0.00430s) stopped
T02 << 1463072624.26133990 LCAO forces (2772.62143s) stopped
T02 << 1463072639.88904810 Force calculation (3431.67186s) stopped
T02 >> 1463072639.90872407 Initialization (5060.78628s) started
T02 << 1463072639.90894508 Initialization (5060.78650s) stopped
T02 >> 1463072639.90926504 Initialization (5060.78652s) started
T02 << 1463072639.90941501 Initialization (5060.78667s) stopped
T02 >> 1463072639.90956497 Initialization (5060.78668s) started
T02 << 1463072639.90971804 Initialization (5060.78683s) stopped
T02 >> 1463072660.24657989 Initialization (5060.78685s) started
T02 >> 1463072660.36161804 Basic WFS set positions (4.51984s) started
T02 >> 1463072660.36164498 Redistribute (0.01211s) started
T02 << 1463072660.36178589 Redistribute (0.01225s) stopped
T02 << 1463072660.50178409 Basic WFS set positions (4.66001s) stopped
T02 >> 1463072660.50185895 Basis functions set positions (84.32880s) started
T02 << 1463072662.75662589 Basis functions set positions (86.58357s) stopped
T02 >> 1463072662.75904894 TCI: Calculate S, T, P (778.76610s) started
T02 << 1463072683.97426796 TCI: Calculate S, T, P (799.98132s) stopped
T02 >> 1463072683.97439599 blocked summation (1217.89764s) started
T02 << 1463072724.86747408 blocked summation (1258.79072s) stopped
T02 >> 1463072724.87609506 Scalapack redistribute (185.13809s) started
T02 << 1463072726.26064992 Scalapack redistribute (186.52265s) stopped
T02 >> 1463072726.26171803 blocked summation (1258.79076s) started
T02 << 1463072727.25857592 blocked summation (1259.78762s) stopped
T02 >> 1463072727.26770806 Scalapack redistribute (186.52270s) started
T02 << 1463072727.55353498 Scalapack redistribute (186.80853s) stopped
T02 >> 1463072727.55555701 Redistribute (0.05560s) started
T02 << 1463072727.55634594 Redistribute (0.05639s) stopped
T02 >> 1463072729.38856292 Redistribute (0.05641s) started
T02 << 1463072729.38928390 Redistribute (0.05713s) stopped
T02 >> 1463072729.40573502 LCAO WFS Initialize (2708.87893s) started
T02 >> 1463072729.40577507 Density initialize from wavefunctions (567.16894s) started
T02 >> 1463072729.40951490 Calculate density matrix (390.55924s) started
T02 << 1463072739.33384490 Calculate density matrix (400.48357s) stopped
T02 >> 1463072739.33392906 Construct density (52.18683s) started
T02 << 1463072740.66251206 Construct density (53.51542s) stopped
T02 >> 1463072740.67686391 Symmetrize density (0.00323s) started
T02 << 1463072740.67693305 Symmetrize density (0.00330s) stopped
T02 << 1463072743.83690190 Density initialize from wavefunctions (581.60006s) stopped
T02 >> 1463072743.83733392 Hamiltonian (2140.72112s) started
T02 >> 1463072743.83735704 vbar (0.97544s) started
T02 << 1463072743.86953998 vbar (1.00762s) stopped
T02 >> 1463072743.86970592 XC 3D grid (1108.37948s) started
T02 >> 1463072744.31733704 van der Waals (1072.87110s) started
T02 >> 1463072744.42081809 semilocal (218.32282s) started
T02 << 1463072749.88027310 semilocal (223.78228s) stopped
T02 >> 1463072749.94870210 redistribute (106.23824s) started
T02 << 1463072750.83918691 redistribute (107.12872s) stopped
T02 >> 1463072750.83924007 libvdwxc nonlocal (741.25636s) started
T02 << 1463072769.19232893 libvdwxc nonlocal (759.60945s) stopped
T02 >> 1463072769.19237900 redistribute (107.12877s) started
T02 << 1463072770.81170988 redistribute (108.74810s) stopped
T02 << 1463072770.81330204 van der Waals (1099.36706s) stopped
T02 << 1463072771.22434902 XC 3D grid (1135.73412s) stopped
T02 >> 1463072771.22440100 Poisson (426.55374s) started
T02 << 1463072782.92864704 Poisson (438.25799s) stopped
T02 >> 1463072782.92874193 Hartree integrate/restrict (15.36270s) started
T02 << 1463072782.96994805 Hartree integrate/restrict (15.40390s) stopped
T02 >> 1463072782.97003698 Hartree integrate/restrict (15.40396s) started
T02 << 1463072783.30822301 Hartree integrate/restrict (15.74215s) stopped
T02 >> 1463072783.30829906 Atomic (360.94912s) started
T02 >> 1463072783.31137109 XC Correction (0.00153s) started
T02 << 1463072783.31139398 XC Correction (0.00156s) stopped
T02 << 1463072794.07049394 Atomic (371.71131s) stopped
T02 >> 1463072794.07063890 Communicate (228.46442s) started
T02 << 1463072802.43517804 Communicate (236.82896s) stopped
T02 << 1463072802.43521094 Hamiltonian (2199.31899s) stopped
T02 << 1463072802.43522406 LCAO WFS Initialize (2781.90842s) stopped
T02 << 1463072802.44755602 Initialization (5202.98783s) stopped
T02 >> 1463072802.47500110 SCF-cycle (26999.71764s) started
T02 >> 1463072802.47504807 LCAO eigensolver (14789.65387s) started
T02 >> 1463072802.47506189 Potential matrix (316.91336s) started
T02 << 1463072803.91552496 Potential matrix (318.35382s) stopped
T02 >> 1463072803.91559505 DistributedAtomicCorrection (167.28768s) started
T02 << 1463072804.68688011 DistributedAtomicCorrection (168.05897s) stopped
T02 >> 1463072804.68692493 Distribute overlap matrix (1506.38337s) started
T02 >> 1463072804.68697000 blocked summation (1065.52383s) started
T02 << 1463072810.07948995 blocked summation (1070.91635s) stopped
T02 >> 1463072810.08918095 Scalapack redistribute (438.72553s) started
T02 << 1463072811.79392600 Scalapack redistribute (440.43028s) stopped
T02 << 1463072811.79403901 Distribute overlap matrix (1513.49049s) stopped
T02 >> 1463072811.79872704 Blacs Orbital Layouts (12190.98158s) started
T02 >> 1463072811.80704689 General diagonalize (12121.02406s) started
T02 << 1463072866.77944303 General diagonalize (12175.99645s) stopped
T02 >> 1463072866.77949500 Redistribute coefs (1.00057s) started
T02 << 1463072866.78491497 Redistribute coefs (1.00599s) stopped
T02 >> 1463072866.78496289 Send coefs to domains (67.06925s) started
T02 << 1463072867.46982002 Send coefs to domains (67.75411s) stopped
T02 << 1463072867.47026896 Blacs Orbital Layouts (12246.65313s) stopped
T02 >> 1463072867.47029901 Calculate projections (607.03106s) started
T02 << 1463072870.20646811 Calculate projections (609.76723s) stopped
T02 << 1463072870.20683002 LCAO eigensolver (14857.38566s) stopped
T02 >> 1463072871.43726397 Density (3381.15359s) started
T02 >> 1463072871.43727899 Pseudo density (2791.76564s) started
T02 >> 1463072871.44041705 Calculate density matrix (2547.47735s) started
T02 << 1463072885.66531992 Calculate density matrix (2561.70225s) stopped
T02 >> 1463072885.66537595 Construct density (240.66987s) started
T02 << 1463072886.99686289 Construct density (242.00136s) stopped
T02 >> 1463072887.01326203 Symmetrize density (0.01525s) started
T02 << 1463072887.01331592 Symmetrize density (0.01531s) stopped
T02 << 1463072887.01558208 Pseudo density (2807.34395s) stopped
T02 >> 1463072887.01564002 Atomic density matrices (517.43125s) started
T02 << 1463072889.87466097 Atomic density matrices (520.29027s) stopped
T02 >> 1463072889.87469292 Multipole moments (1.84598s) started
T02 << 1463072889.88789606 Multipole moments (1.85919s) stopped
T02 >> 1463072889.88791990 Normalize (1.15067s) started
T02 << 1463072889.89533710 Normalize (1.15809s) stopped
T02 >> 1463072889.89538908 Mix (68.94633s) started
T02 << 1463072890.23792601 Mix (69.28887s) stopped
T02 << 1463072890.23798299 Density (3399.95431s) stopped
T02 >> 1463072890.23801208 Hamiltonian (8521.75182s) started
T02 >> 1463072890.23802805 vbar (4.47504s) started
T02 << 1463072890.26468897 vbar (4.50170s) stopped
T02 >> 1463072890.26479506 XC 3D grid (4995.62748s) started
T02 >> 1463072890.73382711 van der Waals (4832.89223s) started
T02 >> 1463072890.84168792 semilocal (973.01636s) started
T02 << 1463072896.19445896 semilocal (978.36913s) stopped
T02 >> 1463072896.26429605 redistribute (490.55961s) started
T02 << 1463072897.26821995 redistribute (491.56353s) stopped
T02 >> 1463072897.26826096 libvdwxc nonlocal (3337.42835s) started
T02 << 1463072915.49214292 libvdwxc nonlocal (3355.65223s) stopped
T02 >> 1463072915.49220204 redistribute (491.56356s) started
T02 << 1463072917.30098796 redistribute (493.37235s) stopped
T02 << 1463072917.30243707 van der Waals (4859.46084s) stopped
T02 << 1463072917.71511507 XC 3D grid (5023.07780s) stopped
T02 >> 1463072917.71515608 Poisson (983.61103s) started
T02 << 1463072923.60172105 Poisson (989.49760s) stopped
T02 >> 1463072923.60181808 Hartree integrate/restrict (67.48938s) started
T02 << 1463072923.63860703 Hartree integrate/restrict (67.52617s) stopped
T02 >> 1463072923.63874793 Hartree integrate/restrict (67.52627s) started
T02 << 1463072923.97605610 Hartree integrate/restrict (67.86358s) stopped
T02 >> 1463072923.97613311 Atomic (1465.54979s) started
T02 >> 1463072923.97874594 XC Correction (0.00642s) started
T02 << 1463072923.97876811 XC Correction (0.00644s) stopped
T02 << 1463072934.70795393 Atomic (1476.28161s) stopped
T02 >> 1463072934.70804191 Communicate (1004.95035s) started
T02 << 1463072943.27727509 Communicate (1013.51959s) stopped
T02 << 1463072943.27729893 Hamiltonian (8574.79111s) stopped
T02 >> 1463072943.27731895 LCAO eigensolver (14857.38567s) started
T02 >> 1463072943.27733207 Potential matrix (318.35386s) started
T02 << 1463072944.71684694 Potential matrix (319.79338s) stopped
T02 >> 1463072944.71691704 DistributedAtomicCorrection (168.05900s) started
T02 << 1463072945.49291801 DistributedAtomicCorrection (168.83500s) stopped
T02 >> 1463072945.49296188 Distribute overlap matrix (1513.49050s) started
T02 >> 1463072945.49300599 blocked summation (1070.91639s) started
T02 << 1463072950.96085310 blocked summation (1076.38423s) stopped
T02 >> 1463072950.96990895 Scalapack redistribute (440.43035s) started
T02 << 1463072952.64358711 Scalapack redistribute (442.10403s) stopped
T02 << 1463072952.64367700 Distribute overlap matrix (1520.64121s) stopped
T02 >> 1463072952.64823008 Blacs Orbital Layouts (12246.65314s) started
T02 >> 1463072952.65654397 General diagonalize (12175.99650s) started
T02 << 1463073008.47104311 General diagonalize (12231.81099s) stopped
T02 >> 1463073008.47109509 Redistribute coefs (1.00603s) started
T02 << 1463073008.47650504 Redistribute coefs (1.01144s) stopped
T02 >> 1463073008.47655296 Send coefs to domains (67.75415s) started
T02 << 1463073009.28191304 Send coefs to domains (68.55951s) stopped
T02 << 1463073009.28247809 Blacs Orbital Layouts (12303.28739s) stopped
T02 >> 1463073009.28251505 Calculate projections (609.76728s) started
T02 << 1463073012.01381898 Calculate projections (612.49858s) stopped
T02 << 1463073012.01407099 LCAO eigensolver (14926.12243s) stopped
T02 >> 1463073013.28775001 Density (3399.95432s) started
T02 >> 1463073013.28776693 Pseudo density (2807.34399s) started
T02 >> 1463073013.29019594 Calculate density matrix (2561.70229s) started
T02 << 1463073027.50234389 Calculate density matrix (2575.91444s) stopped
T02 >> 1463073027.50241494 Construct density (242.00141s) started
T02 << 1463073028.83714008 Construct density (243.33614s) stopped
T02 >> 1463073028.85147691 Symmetrize density (0.01533s) started
T02 << 1463073028.85154390 Symmetrize density (0.01539s) stopped
T02 << 1463073028.85352206 Pseudo density (2822.90975s) stopped
T02 >> 1463073028.85358906 Atomic density matrices (520.29030s) started
T02 << 1463073031.66558695 Atomic density matrices (523.10230s) stopped
T02 >> 1463073031.66562510 Multipole moments (1.85920s) started
T02 << 1463073031.67908812 Multipole moments (1.87267s) stopped
T02 >> 1463073031.67911291 Normalize (1.15813s) started
T02 << 1463073031.68504691 Normalize (1.16406s) stopped
T02 >> 1463073031.68512106 Mix (69.28892s) started
T02 << 1463073032.03962302 Mix (69.64343s) stopped
T02 << 1463073032.03968406 Density (3418.70626s) stopped
T02 >> 1463073032.03971195 Hamiltonian (8574.79112s) started
T02 >> 1463073032.03972793 vbar (4.50176s) started
T02 << 1463073032.06376410 vbar (4.52580s) stopped
T02 >> 1463073032.06387997 XC 3D grid (5023.07783s) started
T02 >> 1463073032.54543805 van der Waals (4859.46090s) started
T02 >> 1463073032.64821506 semilocal (978.36921s) started
T02 << 1463073038.02931309 semilocal (983.75030s) stopped
T02 >> 1463073038.09748793 redistribute (493.37239s) started
T02 << 1463073039.09102988 redistribute (494.36593s) stopped
T02 >> 1463073039.09108090 libvdwxc nonlocal (3355.65228s) started
T02 << 1463073057.84340191 libvdwxc nonlocal (3374.40460s) stopped
T02 >> 1463073057.84345198 redistribute (494.36597s) started
T02 << 1463073059.42428899 redistribute (495.94680s) stopped
T02 << 1463073059.42533398 van der Waals (4886.34079s) stopped
T02 << 1463073059.84815001 XC 3D grid (5050.86210s) stopped
T02 >> 1463073059.84820008 Poisson (989.49767s) started
T02 << 1463073065.63561511 Poisson (995.28509s) stopped
T02 >> 1463073065.63569999 Hartree integrate/restrict (67.86361s) started
T02 << 1463073065.67444897 Hartree integrate/restrict (67.90236s) stopped
T02 >> 1463073065.67456007 Hartree integrate/restrict (67.90244s) started
T02 << 1463073066.01008701 Hartree integrate/restrict (68.23797s) stopped
T02 >> 1463073066.01016212 Atomic (1476.28163s) started
T02 >> 1463073066.01266289 XC Correction (0.00646s) started
T02 << 1463073066.01268291 XC Correction (0.00648s) stopped
T02 << 1463073076.61905694 Atomic (1486.89053s) stopped
T02 >> 1463073076.61916995 Communicate (1013.51960s) started
T02 << 1463073085.24271107 Communicate (1022.14314s) stopped
T02 << 1463073085.24274302 Hamiltonian (8627.99415s) stopped
T02 >> 1463073085.24276590 LCAO eigensolver (14926.12244s) started
T02 >> 1463073085.24277806 Potential matrix (319.79342s) started
T02 << 1463073086.68269205 Potential matrix (321.23333s) stopped
T02 >> 1463073086.68276310 DistributedAtomicCorrection (168.83504s) started
T02 << 1463073087.46732211 DistributedAtomicCorrection (169.61960s) stopped
T02 >> 1463073087.46736693 Distribute overlap matrix (1520.64123s) started
T02 >> 1463073087.46738791 blocked summation (1076.38426s) started
T02 << 1463073092.87130809 blocked summation (1081.78818s) stopped
T02 >> 1463073092.88081598 Scalapack redistribute (442.10409s) started
T02 << 1463073094.62087393 Scalapack redistribute (443.84414s) stopped
T02 << 1463073094.62095499 Distribute overlap matrix (1527.79481s) stopped
T02 >> 1463073094.62511802 Blacs Orbital Layouts (12303.28742s) started
T02 >> 1463073094.63334394 General diagonalize (12231.81103s) started
T02 << 1463073151.30032802 General diagonalize (12288.47802s) stopped
T02 >> 1463073151.30037093 Redistribute coefs (1.01148s) started
T02 << 1463073151.30488205 Redistribute coefs (1.01599s) stopped
T02 >> 1463073151.30492091 Send coefs to domains (68.55956s) started
T02 << 1463073151.67156792 Send coefs to domains (68.92621s) stopped
T02 << 1463073151.67192602 Blacs Orbital Layouts (12360.33422s) stopped
T02 >> 1463073151.67195606 Calculate projections (612.49864s) started
T02 << 1463073154.40903997 Calculate projections (615.23573s) stopped
T02 << 1463073154.40922689 LCAO eigensolver (14995.28891s) stopped
T02 >> 1463073155.67732501 Density (3418.70627s) started
T02 >> 1463073155.67736292 Pseudo density (2822.90980s) started
T02 >> 1463073155.68012905 Calculate density matrix (2575.91448s) started
T02 << 1463073169.88194108 Calculate density matrix (2590.11630s) stopped
T02 >> 1463073169.88200402 Construct density (243.33620s) started
T02 << 1463073171.21358299 Construct density (244.66778s) stopped
T02 >> 1463073171.22923803 Symmetrize density (0.01541s) started
T02 << 1463073171.22929502 Symmetrize density (0.01547s) stopped
T02 << 1463073171.23156095 Pseudo density (2838.46400s) stopped
T02 >> 1463073171.23161697 Atomic density matrices (523.10233s) started
T02 << 1463073174.13938093 Atomic density matrices (526.01009s) stopped
T02 >> 1463073174.13941312 Multipole moments (1.87268s) started
T02 << 1463073174.15263510 Multipole moments (1.88591s) stopped
T02 >> 1463073174.15265894 Normalize (1.16412s) started
T02 << 1463073174.16144800 Normalize (1.17291s) stopped
T02 >> 1463073174.16149807 Mix (69.64349s) started
T02 << 1463073174.55121112 Mix (70.03320s) stopped
T02 << 1463073174.55126595 Density (3437.58021s) stopped
T02 >> 1463073174.55129194 Hamiltonian (8627.99416s) started
T02 >> 1463073174.55130696 vbar (4.52586s) started
T02 << 1463073174.57878590 vbar (4.55334s) stopped
T02 >> 1463073174.57896495 XC 3D grid (5050.86214s) started
T02 >> 1463073175.02559900 van der Waals (4886.34082s) started
T02 >> 1463073175.13433099 semilocal (983.75038s) started
T02 << 1463073180.57765603 semilocal (989.19371s) stopped
T02 >> 1463073180.64578795 redistribute (495.94685s) started
T02 << 1463073181.56025290 redistribute (496.86131s) stopped
T02 >> 1463073181.56029510 libvdwxc nonlocal (3374.40463s) started
T02 << 1463073199.74384904 libvdwxc nonlocal (3392.58819s) stopped
T02 >> 1463073199.74391389 redistribute (496.86134s) started
T02 << 1463073201.58434200 redistribute (498.70177s) stopped
T02 << 1463073201.58561993 van der Waals (4912.90084s) stopped
T02 << 1463073202.00311303 XC 3D grid (5078.28629s) stopped
T02 >> 1463073202.00315404 Poisson (995.28515s) started
T02 << 1463073207.75642300 Poisson (1001.03842s) stopped
T02 >> 1463073207.75652599 Hartree integrate/restrict (68.23800s) started
T02 << 1463073207.79263806 Hartree integrate/restrict (68.27411s) stopped
T02 >> 1463073207.79269195 Hartree integrate/restrict (68.27415s) started
T02 << 1463073208.11996794 Hartree integrate/restrict (68.60142s) stopped
T02 >> 1463073208.12004209 Atomic (1486.89055s) started
T02 >> 1463073208.12248802 XC Correction (0.00649s) started
T02 << 1463073208.12250590 XC Correction (0.00651s) stopped
T02 << 1463073218.23098207 Atomic (1497.00149s) stopped
T02 >> 1463073218.23108912 Communicate (1022.14317s) started
T02 << 1463073226.64289498 Communicate (1030.55497s) stopped
T02 << 1463073226.64292002 Hamiltonian (8680.08579s) stopped
T02 >> 1463073226.64294004 LCAO eigensolver (14995.28892s) started
T02 >> 1463073226.64295197 Potential matrix (321.23337s) started
T02 << 1463073228.07947993 Potential matrix (322.66990s) stopped
T02 >> 1463073228.07954907 DistributedAtomicCorrection (169.61963s) started
T02 << 1463073228.85584593 DistributedAtomicCorrection (170.39593s) stopped
T02 >> 1463073228.85592508 Distribute overlap matrix (1527.79483s) started
T02 >> 1463073228.85594797 blocked summation (1081.78822s) started
T02 << 1463073234.31510091 blocked summation (1087.24737s) stopped
T02 >> 1463073234.32464409 Scalapack redistribute (443.84420s) started
T02 << 1463073236.02239299 Scalapack redistribute (445.54195s) stopped
T02 << 1463073236.02245307 Distribute overlap matrix (1534.96135s) stopped
T02 >> 1463073236.02733397 Blacs Orbital Layouts (12360.33424s) started
T02 >> 1463073236.03565001 General diagonalize (12288.47805s) started
T02 << 1463073292.44158006 General diagonalize (12344.88398s) stopped
T02 >> 1463073292.44162607 Redistribute coefs (1.01602s) started
T02 << 1463073292.44637299 Redistribute coefs (1.02076s) stopped
T02 >> 1463073292.44641209 Send coefs to domains (68.92625s) started
T02 << 1463073292.55853105 Send coefs to domains (69.03837s) stopped
T02 << 1463073292.55888104 Blacs Orbital Layouts (12416.86579s) stopped
T02 >> 1463073292.55899000 Calculate projections (615.23578s) started
T02 << 1463073295.29618502 Calculate projections (617.97297s) stopped
T02 << 1463073295.29636002 LCAO eigensolver (15063.94234s) stopped
T02 >> 1463073296.56254506 Density (3437.58022s) started
T02 >> 1463073296.56256008 Pseudo density (2838.46404s) started
T02 >> 1463073296.56551600 Calculate density matrix (2590.11634s) started
T02 << 1463073310.79633808 Calculate density matrix (2604.34716s) stopped
T02 >> 1463073310.79639697 Construct density (244.66783s) started
T02 << 1463073312.13100505 Construct density (246.00243s) stopped
T02 >> 1463073312.14684701 Symmetrize density (0.01548s) started
T02 << 1463073312.14690304 Symmetrize density (0.01554s) stopped
T02 << 1463073312.14916706 Pseudo density (2854.05065s) stopped
T02 >> 1463073312.14922094 Atomic density matrices (526.01012s) started
T02 << 1463073315.02532101 Atomic density matrices (528.88622s) stopped
T02 >> 1463073315.02536106 Multipole moments (1.88592s) started
T02 << 1463073315.03767991 Multipole moments (1.89824s) stopped
T02 >> 1463073315.03770399 Normalize (1.17294s) started
T02 << 1463073315.04507709 Normalize (1.18032s) stopped
T02 >> 1463073315.04511905 Mix (70.03325s) started
T02 << 1463073315.47480702 Mix (70.46294s) stopped
T02 << 1463073315.47486305 Density (3456.49254s) stopped
T02 >> 1463073315.47488904 Hamiltonian (8680.08580s) started
T02 >> 1463073315.47490311 vbar (4.55344s) started
T02 << 1463073315.50050402 vbar (4.57905s) stopped
T02 >> 1463073315.50065088 XC 3D grid (5078.28632s) started
T02 >> 1463073315.94138408 van der Waals (4912.90090s) started
T02 >> 1463073316.04934406 semilocal (989.19376s) started
T02 << 1463073321.50299096 semilocal (994.64741s) stopped
T02 >> 1463073321.57170510 redistribute (498.70181s) started
T02 << 1463073322.49291110 redistribute (499.62302s) stopped
T02 >> 1463073322.49299312 libvdwxc nonlocal (3392.58824s) started
T02 << 1463073340.96679711 libvdwxc nonlocal (3411.06204s) stopped
T02 >> 1463073340.96686792 redistribute (499.62305s) started
T02 << 1463073342.80366898 redistribute (501.45985s) stopped
T02 << 1463073342.80506992 van der Waals (4939.76459s) stopped
T02 << 1463073343.22397995 XC 3D grid (5106.00965s) stopped
T02 >> 1463073343.22402501 Poisson (1001.03849s) started
T02 << 1463073347.60337996 Poisson (1005.41785s) stopped
T02 >> 1463073347.60348201 Hartree integrate/restrict (68.60145s) started
T02 << 1463073347.64053988 Hartree integrate/restrict (68.63851s) stopped
T02 >> 1463073347.64059806 Hartree integrate/restrict (68.63855s) started
T02 << 1463073347.96853900 Hartree integrate/restrict (68.96649s) stopped
T02 >> 1463073347.96862698 Atomic (1497.00152s) started
T02 >> 1463073347.97110295 XC Correction (0.00652s) started
T02 << 1463073347.97112012 XC Correction (0.00653s) stopped
T02 << 1463073357.80305004 Atomic (1506.83594s) stopped
T02 >> 1463073357.80315495 Communicate (1030.55499s) started
T02 << 1463073365.66858196 Communicate (1038.42042s) stopped
T02 << 1463073365.66860700 Hamiltonian (8730.27952s) stopped
T02 >> 1463073365.66863108 LCAO eigensolver (15063.94236s) started
T02 >> 1463073365.66864300 Potential matrix (322.66994s) started
T02 << 1463073367.11534405 Potential matrix (324.11664s) stopped
T02 >> 1463073367.11541200 DistributedAtomicCorrection (170.39596s) started
T02 << 1463073367.89566803 DistributedAtomicCorrection (171.17622s) stopped
T02 >> 1463073367.89576006 Distribute overlap matrix (1534.96137s) started
T02 >> 1463073367.89578390 blocked summation (1087.24740s) started
T02 << 1463073373.48121190 blocked summation (1092.83283s) stopped
T02 >> 1463073373.49085593 Scalapack redistribute (445.54198s) started
T02 << 1463073375.13938403 Scalapack redistribute (447.19051s) stopped
T02 << 1463073375.13944411 Distribute overlap matrix (1542.20505s) stopped
T02 >> 1463073375.14383698 Blacs Orbital Layouts (12416.86581s) started
T02 >> 1463073375.15231609 General diagonalize (12344.88402s) started
T02 << 1463073429.91148090 General diagonalize (12399.64319s) stopped
T02 >> 1463073429.91153789 Redistribute coefs (1.02079s) started
T02 << 1463073429.91616893 Redistribute coefs (1.02542s) stopped
T02 >> 1463073429.91620803 Send coefs to domains (69.03840s) started
T02 << 1463073430.23061991 Send coefs to domains (69.35282s) stopped
T02 << 1463073430.23102999 Blacs Orbital Layouts (12471.95300s) stopped
T02 >> 1463073430.23106694 Calculate projections (617.97301s) started
T02 << 1463073432.96690297 Calculate projections (620.70885s) stopped
T02 << 1463073432.96722794 LCAO eigensolver (15131.24096s) stopped
T02 >> 1463073434.23532009 Density (3456.49256s) started
T02 >> 1463073434.23533392 Pseudo density (2854.05069s) started
T02 >> 1463073434.23868299 Calculate density matrix (2604.34720s) started
T02 << 1463073448.48797393 Calculate density matrix (2618.59649s) stopped
T02 >> 1463073448.48807096 Construct density (246.00248s) started
T02 << 1463073449.82107711 Construct density (247.33549s) stopped
T02 >> 1463073449.83707309 Symmetrize density (0.01556s) started
T02 << 1463073449.83712912 Symmetrize density (0.01561s) stopped
T02 << 1463073449.83939695 Pseudo density (2869.65476s) stopped
T02 >> 1463073449.83945203 Atomic density matrices (528.88624s) started
T02 << 1463073452.71591592 Atomic density matrices (531.76270s) stopped
T02 >> 1463073452.71595502 Multipole moments (1.89826s) started
T02 << 1463073452.72852111 Multipole moments (1.91082s) stopped
T02 >> 1463073452.72854400 Normalize (1.18035s) started
T02 << 1463073452.73587108 Normalize (1.18767s) stopped
T02 >> 1463073452.73591805 Mix (70.46300s) started
T02 << 1463073453.19499707 Mix (70.92207s) stopped
T02 << 1463073453.19507504 Density (3475.45231s) stopped
T02 >> 1463073453.19511294 Hamiltonian (8730.27954s) started
T02 >> 1463073453.19513202 vbar (4.57913s) started
T02 << 1463073453.22311211 vbar (4.60711s) stopped
T02 >> 1463073453.22320509 XC 3D grid (5106.00968s) started
T02 >> 1463073453.64112091 van der Waals (4939.76463s) started
T02 >> 1463073453.74744010 semilocal (994.64746s) started
T02 << 1463073459.21385098 semilocal (1000.11387s) stopped
T02 >> 1463073459.28197694 redistribute (501.45991s) started
T02 << 1463073460.16548800 redistribute (502.34342s) stopped
T02 >> 1463073460.16557407 libvdwxc nonlocal (3411.06209s) started
T02 << 1463073478.52009392 libvdwxc nonlocal (3429.41661s) stopped
T02 >> 1463073478.52016997 redistribute (502.34345s) started
T02 << 1463073480.43692994 redistribute (504.26021s) stopped
T02 << 1463073480.43859410 van der Waals (4966.56210s) stopped
T02 << 1463073480.84918404 XC 3D grid (5133.63566s) stopped
T02 >> 1463073480.84922695 Poisson (1005.41792s) started
T02 << 1463073485.24272394 Poisson (1009.81142s) stopped
T02 >> 1463073485.24279594 Hartree integrate/restrict (68.96653s) started
T02 << 1463073485.28615308 Hartree integrate/restrict (69.00989s) stopped
T02 >> 1463073485.28620291 Hartree integrate/restrict (69.00992s) started
T02 << 1463073485.62321591 Hartree integrate/restrict (69.34693s) stopped
T02 >> 1463073485.62331200 Atomic (1506.83596s) started
T02 >> 1463073485.62646198 XC Correction (0.00655s) started
T02 << 1463073485.62648296 XC Correction (0.00657s) stopped
T02 << 1463073495.47332692 Atomic (1516.68598s) stopped
T02 >> 1463073495.47345996 Communicate (1038.42043s) started
T02 << 1463073502.96245790 Communicate (1045.90943s) stopped
T02 << 1463073502.96248889 Hamiltonian (8780.04691s) stopped
T02 >> 1463073502.96251297 LCAO eigensolver (15131.24098s) started
T02 >> 1463073502.96252704 Potential matrix (324.11668s) started
T02 << 1463073504.40806603 Potential matrix (325.56222s) stopped
T02 >> 1463073504.40815306 DistributedAtomicCorrection (171.17625s) started
T02 << 1463073505.22587991 DistributedAtomicCorrection (171.99398s) stopped
T02 >> 1463073505.22600102 Distribute overlap matrix (1542.20506s) started
T02 >> 1463073505.22602701 blocked summation (1092.83286s) started
T02 << 1463073510.61711502 blocked summation (1098.22395s) stopped
T02 >> 1463073510.62704611 Scalapack redistribute (447.19054s) started
T02 << 1463073512.36483908 Scalapack redistribute (448.92833s) stopped
T02 << 1463073512.36493611 Distribute overlap matrix (1549.34400s) stopped
T02 >> 1463073512.36923909 Blacs Orbital Layouts (12471.95302s) started
T02 >> 1463073512.37769389 General diagonalize (12399.64324s) started
T02 << 1463073568.29533005 General diagonalize (12455.56087s) stopped
T02 >> 1463073568.29537296 Redistribute coefs (1.02545s) started
T02 << 1463073568.30032897 Redistribute coefs (1.03041s) stopped
T02 >> 1463073568.30036807 Send coefs to domains (69.35289s) started
T02 << 1463073568.39411998 Send coefs to domains (69.44664s) stopped
T02 << 1463073568.39462090 Blacs Orbital Layouts (12527.97840s) stopped
T02 >> 1463073568.39465404 Calculate projections (620.70890s) started
T02 << 1463073571.13667107 Calculate projections (623.45092s) stopped
T02 << 1463073571.13708496 LCAO eigensolver (15199.41555s) stopped
T02 << 1463073572.39592290 SCF-cycle (27769.63856s) stopped
T02 >> 1463073576.74312592 Force calculation (3431.67189s) started
T02 >> 1463073576.74320412 LCAO forces (2772.62144s) started
T02 >> 1463073576.74357295 Initial (0.00092s) started
T02 << 1463073576.74358392 Initial (0.00093s) stopped
T02 >> 1463073576.75041008 Get density matrix (1482.93922s) started
T02 << 1463073585.91599989 Get density matrix (1492.10481s) stopped
T02 >> 1463073585.91604304 Potential (389.09205s) started
T02 << 1463073595.66833806 Potential (398.84434s) stopped
T02 >> 1463073595.66839194 Get density matrix (1492.10484s) started
T02 << 1463073623.37850189 Get density matrix (1519.81495s) stopped
T02 >> 1463073623.37859392 Prepare TCI loop (96.84657s) started
T02 >> 1463073623.37918901 Get neighbors (86.59685s) started
T02 << 1463073625.38348603 Get neighbors (88.60115s) stopped
T02 >> 1463073625.38389802 broadcast dH (10.20572s) started
T02 << 1463073625.88417101 broadcast dH (10.70599s) stopped
T02 << 1463073625.88421512 Prepare TCI loop (99.35219s) stopped
T02 >> 1463073625.88423300 Not so complicated loop (257.24536s) started
T02 << 1463073632.19228506 Not so complicated loop (263.55341s) stopped
T02 >> 1463073632.31848311 Complicated loop (540.37860s) started
T02 << 1463073645.53374290 Complicated loop (553.59386s) stopped
T02 >> 1463073645.54765797 Wait for sum (0.00432s) started
T02 << 1463073645.54774690 Wait for sum (0.00441s) stopped
T02 << 1463073645.54776311 LCAO forces (2841.42600s) stopped
T02 << 1463073662.42573309 Force calculation (3517.35450s) stopped
T02 >> 1463073662.44372892 Initialization (5202.98785s) started
T02 << 1463073662.44393992 Initialization (5202.98806s) stopped
T02 >> 1463073662.44426394 Initialization (5202.98808s) started
T02 << 1463073662.44441295 Initialization (5202.98823s) stopped
T02 >> 1463073662.44455910 Initialization (5202.98824s) started
T02 << 1463073662.44471097 Initialization (5202.98839s) stopped
T02 >> 1463073682.77783799 Initialization (5202.98841s) started
T02 >> 1463073682.91776896 Basic WFS set positions (4.66004s) started
T02 >> 1463073682.91779494 Redistribute (0.01227s) started
T02 << 1463073682.91792989 Redistribute (0.01240s) stopped
T02 << 1463073683.05992794 Basic WFS set positions (4.80220s) stopped
T02 >> 1463073683.05997396 Basis functions set positions (86.58360s) started
T02 << 1463073685.31238508 Basis functions set positions (88.83601s) stopped
T02 >> 1463073685.31493592 TCI: Calculate S, T, P (799.98136s) started
T02 << 1463073706.35777092 TCI: Calculate S, T, P (821.02419s) stopped
T02 >> 1463073706.35787201 blocked summation (1259.78766s) started
T02 << 1463073746.79667401 blocked summation (1300.22646s) stopped
T02 >> 1463073746.80681396 Scalapack redistribute (186.80857s) started
T02 << 1463073748.04064393 Scalapack redistribute (188.04240s) stopped
T02 >> 1463073748.04167700 blocked summation (1300.22650s) started
T02 << 1463073749.00325990 blocked summation (1301.18808s) stopped
T02 >> 1463073749.01272297 Scalapack redistribute (188.04246s) started
T02 << 1463073749.29804301 Scalapack redistribute (188.32778s) stopped
T02 >> 1463073749.29994702 Redistribute (0.05715s) started
T02 << 1463073749.30066991 Redistribute (0.05788s) stopped
T02 >> 1463073751.01687908 Redistribute (0.05792s) started
T02 << 1463073751.01745892 Redistribute (0.05850s) stopped
T02 >> 1463073751.02888393 LCAO WFS Initialize (2781.90843s) started
T02 >> 1463073751.02892303 Density initialize from wavefunctions (581.60014s) started
T02 >> 1463073751.03432202 Calculate density matrix (400.48363s) started
T02 << 1463073760.93522811 Calculate density matrix (410.38454s) stopped
T02 >> 1463073760.93532395 Construct density (53.51548s) started
T02 << 1463073762.26791501 Construct density (54.84807s) stopped
T02 >> 1463073762.28337693 Symmetrize density (0.00332s) started
T02 << 1463073762.28343010 Symmetrize density (0.00337s) stopped
T02 << 1463073765.40448308 Density initialize from wavefunctions (595.97570s) stopped
T02 >> 1463073765.40468407 Hamiltonian (2199.31901s) started
T02 >> 1463073765.40470099 vbar (1.00771s) started
T02 << 1463073765.43055201 vbar (1.03356s) stopped
T02 >> 1463073765.43067193 XC 3D grid (1135.73416s) started
T02 >> 1463073765.89402199 van der Waals (1099.36715s) started
T02 >> 1463073765.99756289 semilocal (223.78232s) started
T02 << 1463073771.44336796 semilocal (229.22813s) stopped
T02 >> 1463073771.51241589 redistribute (108.74814s) started
T02 << 1463073772.44696403 redistribute (109.68269s) stopped
T02 >> 1463073772.44700789 libvdwxc nonlocal (759.60948s) started
T02 << 1463073790.65222001 libvdwxc nonlocal (777.81470s) stopped
T02 >> 1463073790.65229106 redistribute (109.68272s) started
T02 << 1463073792.58081293 redistribute (111.61125s) stopped
T02 << 1463073792.58217192 van der Waals (1126.05530s) stopped
T02 << 1463073793.00332403 XC 3D grid (1163.30681s) stopped
T02 >> 1463073793.00336695 Poisson (438.25806s) started
T02 << 1463073802.68098092 Poisson (447.93567s) stopped
T02 >> 1463073802.68106699 Hartree integrate/restrict (15.74218s) started
T02 << 1463073802.71889305 Hartree integrate/restrict (15.78001s) stopped
T02 >> 1463073802.71895909 Hartree integrate/restrict (15.78005s) started
T02 << 1463073803.05760789 Hartree integrate/restrict (16.11870s) stopped
T02 >> 1463073803.05769491 Atomic (371.71133s) started
T02 >> 1463073803.06107998 XC Correction (0.00157s) started
T02 << 1463073803.06110406 XC Correction (0.00159s) stopped
T02 << 1463073814.45605493 Atomic (383.10969s) stopped
T02 >> 1463073814.45619297 Communicate (236.82898s) started
T02 << 1463073822.17191195 Communicate (244.54470s) stopped
T02 << 1463073822.17194200 Hamiltonian (2256.08627s) stopped
T02 << 1463073822.17195511 LCAO WFS Initialize (2853.05150s) stopped
T02 << 1463073822.18414092 Initialization (5342.39472s) stopped
T02 >> 1463073822.21145797 SCF-cycle (27769.63858s) started
T02 >> 1463073822.21150208 LCAO eigensolver (15199.41557s) started
T02 >> 1463073822.21151590 Potential matrix (325.56227s) started
T02 << 1463073823.64190197 Potential matrix (326.99265s) stopped
T02 >> 1463073823.64197111 DistributedAtomicCorrection (171.99402s) started
T02 << 1463073824.43222594 DistributedAtomicCorrection (172.78428s) stopped
T02 >> 1463073824.43227100 Distribute overlap matrix (1549.34401s) started
T02 >> 1463073824.43231606 blocked summation (1098.22399s) started
T02 << 1463073829.85269499 blocked summation (1103.64437s) stopped
T02 >> 1463073829.86253095 Scalapack redistribute (448.92839s) started
T02 << 1463073831.62025690 Scalapack redistribute (450.68612s) stopped
T02 << 1463073831.62033010 Distribute overlap matrix (1556.53207s) stopped
T02 >> 1463073831.62423301 Blacs Orbital Layouts (12527.97842s) started
T02 >> 1463073831.63240600 General diagonalize (12455.56091s) started
T02 << 1463073886.32874298 General diagonalize (12510.25724s) stopped
T02 >> 1463073886.32878590 Redistribute coefs (1.03044s) started
T02 << 1463073886.33349991 Redistribute coefs (1.03515s) stopped
T02 >> 1463073886.33353901 Send coefs to domains (69.44671s) started
T02 << 1463073886.66427803 Send coefs to domains (69.77745s) stopped
T02 << 1463073886.66466904 Blacs Orbital Layouts (12583.01886s) stopped
T02 >> 1463073886.66470003 Calculate projections (623.45097s) started
T02 << 1463073889.40031004 Calculate projections (626.18658s) stopped
T02 << 1463073889.40066099 LCAO eigensolver (15266.60473s) stopped
T02 >> 1463073890.66260695 Density (3475.45233s) started
T02 >> 1463073890.66262197 Pseudo density (2869.65480s) started
T02 >> 1463073890.66465807 Calculate density matrix (2618.59656s) started
T02 << 1463073904.81597495 Calculate density matrix (2632.74788s) stopped
T02 >> 1463073904.81606698 Construct density (247.33554s) started
T02 << 1463073906.15376210 Construct density (248.67323s) stopped
T02 >> 1463073906.16829991 Symmetrize density (0.01563s) started
T02 << 1463073906.16835594 Symmetrize density (0.01569s) stopped
T02 << 1463073906.17026401 Pseudo density (2885.16244s) stopped
T02 >> 1463073906.17032099 Atomic density matrices (531.76273s) started
T02 << 1463073909.03140998 Atomic density matrices (534.62382s) stopped
T02 >> 1463073909.03144312 Multipole moments (1.91084s) started
T02 << 1463073909.04373693 Multipole moments (1.92313s) stopped
T02 >> 1463073909.04376101 Normalize (1.18771s) started
T02 << 1463073909.04965496 Normalize (1.19360s) stopped
T02 >> 1463073909.04970098 Mix (70.92215s) started
T02 << 1463073909.38215899 Mix (71.25461s) stopped
T02 << 1463073909.38222790 Density (3494.17195s) stopped
T02 >> 1463073909.38225794 Hamiltonian (8780.04693s) started
T02 >> 1463073909.38227296 vbar (4.60716s) started
T02 << 1463073909.40381908 vbar (4.62871s) stopped
T02 >> 1463073909.40393305 XC 3D grid (5133.63569s) started
T02 >> 1463073909.93266702 van der Waals (4966.56217s) started
T02 >> 1463073910.03780198 semilocal (1000.11392s) started
T02 << 1463073915.50676489 semilocal (1005.58289s) stopped
T02 >> 1463073915.57519603 redistribute (504.26027s) started
T02 << 1463073916.49253511 redistribute (505.17761s) stopped
T02 >> 1463073916.49257898 libvdwxc nonlocal (3429.41667s) started
T02 << 1463073934.74770808 libvdwxc nonlocal (3447.67179s) stopped
T02 >> 1463073934.74777007 redistribute (505.17764s) started
T02 << 1463073936.56595492 redistribute (506.99583s) stopped
T02 << 1463073936.56770301 van der Waals (4993.19721s) stopped
T02 << 1463073936.97945499 XC 3D grid (5161.21121s) stopped
T02 >> 1463073936.97949600 Poisson (1009.81147s) started
T02 << 1463073941.38871908 Poisson (1014.22069s) stopped
T02 >> 1463073941.38878894 Hartree integrate/restrict (69.34697s) started
T02 << 1463073941.42473793 Hartree integrate/restrict (69.38292s) stopped
T02 >> 1463073941.42481208 Hartree integrate/restrict (69.38297s) started
T02 << 1463073941.91312408 Hartree integrate/restrict (69.87128s) stopped
T02 >> 1463073941.91321111 Atomic (1516.68601s) started
T02 >> 1463073941.91624188 XC Correction (0.00658s) started
T02 << 1463073941.91627002 XC Correction (0.00661s) stopped
T02 << 1463073953.28937793 Atomic (1528.06217s) stopped
T02 >> 1463073953.28949499 Communicate (1045.90945s) started
T02 << 1463073961.02665401 Communicate (1053.64661s) stopped
T02 << 1463073961.02668190 Hamiltonian (8831.69135s) stopped
T02 >> 1463073961.02670407 LCAO eigensolver (15266.60474s) started
T02 >> 1463073961.02671599 Potential matrix (326.99269s) started
T02 << 1463073962.46619701 Potential matrix (328.43217s) stopped
T02 >> 1463073962.46628189 DistributedAtomicCorrection (172.78432s) started
T02 << 1463073963.25291300 DistributedAtomicCorrection (173.57095s) stopped
T02 >> 1463073963.25295496 Distribute overlap matrix (1556.53208s) started
T02 >> 1463073963.25299692 blocked summation (1103.64440s) started
T02 << 1463073968.69271207 blocked summation (1109.08411s) stopped
T02 >> 1463073968.70195198 Scalapack redistribute (450.68617s) started
T02 << 1463073970.44338012 Scalapack redistribute (452.42760s) stopped
T02 << 1463073970.44350410 Distribute overlap matrix (1563.72263s) stopped
T02 >> 1463073970.44886303 Blacs Orbital Layouts (12583.01888s) started
T02 >> 1463073970.45753098 General diagonalize (12510.25728s) started
T02 << 1463074024.14485097 General diagonalize (12563.94460s) stopped
T02 >> 1463074024.14489508 Redistribute coefs (1.03518s) started
T02 << 1463074024.14985108 Redistribute coefs (1.04014s) stopped
T02 >> 1463074024.14990997 Send coefs to domains (69.77751s) started
T02 << 1463074024.28072500 Send coefs to domains (69.90832s) stopped
T02 << 1463074024.28130388 Blacs Orbital Layouts (12636.85132s) stopped
T02 >> 1463074024.28133297 Calculate projections (626.18663s) started
T02 << 1463074027.00947690 Calculate projections (628.91477s) stopped
T02 << 1463074027.00990701 LCAO eigensolver (15332.58795s) stopped
T02 >> 1463074028.26923108 Density (3494.17197s) started
T02 >> 1463074028.26924610 Pseudo density (2885.16249s) started
T02 >> 1463074028.27151799 Calculate density matrix (2632.74794s) started
T02 << 1463074042.50162792 Calculate density matrix (2646.97805s) stopped
T02 >> 1463074042.50168490 Construct density (248.67329s) started
T02 << 1463074043.83660412 Construct density (250.00821s) stopped
T02 >> 1463074043.85252500 Symmetrize density (0.01570s) started
T02 << 1463074043.85258102 Symmetrize density (0.01576s) stopped
T02 << 1463074043.85452700 Pseudo density (2900.74777s) stopped
T02 >> 1463074043.85458112 Atomic density matrices (534.62384s) started
T02 << 1463074046.76042509 Atomic density matrices (537.52969s) stopped
T02 >> 1463074046.76045799 Multipole moments (1.92315s) started
T02 << 1463074046.77264690 Multipole moments (1.93534s) stopped
T02 >> 1463074046.77267098 Normalize (1.19364s) started
T02 << 1463074046.77869391 Normalize (1.19966s) stopped
T02 >> 1463074046.77878904 Mix (71.25467s) started
T02 << 1463074047.13425803 Mix (71.61014s) stopped
T02 << 1463074047.13431811 Density (3513.03706s) stopped
T02 >> 1463074047.13434601 Hamiltonian (8831.69136s) started
T02 >> 1463074047.13436103 vbar (4.62878s) started
T02 << 1463074047.15361810 vbar (4.64803s) stopped
T02 >> 1463074047.15372705 XC 3D grid (5161.21125s) started
T02 >> 1463074047.62666512 van der Waals (4993.19729s) started
T02 >> 1463074047.72971201 semilocal (1005.58296s) started
T02 << 1463074053.19749689 semilocal (1011.05074s) stopped
T02 >> 1463074053.26639795 redistribute (506.99589s) started
T02 << 1463074054.17520905 redistribute (507.90471s) stopped
T02 >> 1463074054.17525101 libvdwxc nonlocal (3447.67184s) started
T02 << 1463074072.95613408 libvdwxc nonlocal (3466.45272s) stopped
T02 >> 1463074072.95619988 redistribute (507.90474s) started
T02 << 1463074074.84151506 redistribute (509.79005s) stopped
T02 << 1463074074.84295392 van der Waals (5020.41358s) stopped
T02 << 1463074075.25957203 XC 3D grid (5189.31709s) stopped
T02 >> 1463074075.25961089 Poisson (1014.22075s) started
T02 << 1463074079.72107601 Poisson (1018.68221s) stopped
T02 >> 1463074079.72117400 Hartree integrate/restrict (69.87132s) started
T02 << 1463074079.75580192 Hartree integrate/restrict (69.90595s) stopped
T02 >> 1463074079.75590706 Hartree integrate/restrict (69.90602s) started
T02 << 1463074080.11809993 Hartree integrate/restrict (70.26821s) stopped
T02 >> 1463074080.11823893 Atomic (1528.06220s) started
T02 >> 1463074080.12140012 XC Correction (0.00662s) started
T02 << 1463074080.12142110 XC Correction (0.00665s) stopped
T02 << 1463074091.51769090 Atomic (1539.46165s) stopped
T02 >> 1463074091.51779890 Communicate (1053.64663s) started
T02 << 1463074099.29197598 Communicate (1061.42081s) stopped
T02 << 1463074099.29200292 Hamiltonian (8883.84902s) stopped
T02 >> 1463074099.29202390 LCAO eigensolver (15332.58797s) started
T02 >> 1463074099.29203606 Potential matrix (328.43222s) started
T02 << 1463074100.73742795 Potential matrix (329.87761s) stopped
T02 >> 1463074100.73749804 DistributedAtomicCorrection (173.57098s) started
T02 << 1463074101.54448700 DistributedAtomicCorrection (174.37797s) stopped
T02 >> 1463074101.54453206 Distribute overlap matrix (1563.72264s) started
T02 >> 1463074101.54457903 blocked summation (1109.08415s) started
T02 << 1463074106.94437408 blocked summation (1114.48395s) stopped
T02 >> 1463074106.95401692 Scalapack redistribute (452.42768s) started
T02 << 1463074108.74288106 Scalapack redistribute (454.21654s) stopped
T02 << 1463074108.74296308 Distribute overlap matrix (1570.92107s) stopped
T02 >> 1463074108.74685907 Blacs Orbital Layouts (12636.85134s) started
T02 >> 1463074108.75510907 General diagonalize (12563.94463s) started
T02 << 1463074166.89955091 General diagonalize (12622.08907s) stopped
T02 >> 1463074166.89959502 Redistribute coefs (1.04019s) started
T02 << 1463074166.90396905 Redistribute coefs (1.04456s) stopped
T02 >> 1463074166.90401006 Send coefs to domains (69.90836s) started
T02 << 1463074167.02764797 Send coefs to domains (70.03200s) stopped
T02 << 1463074167.02798891 Blacs Orbital Layouts (12695.13247s) stopped
T02 >> 1463074167.02801704 Calculate projections (628.91482s) started
T02 << 1463074169.75415611 Calculate projections (631.64096s) stopped
T02 << 1463074169.75449300 LCAO eigensolver (15403.05043s) stopped
T02 >> 1463074171.01244307 Density (3513.03707s) started
T02 >> 1463074171.01245904 Pseudo density (2900.74781s) started
T02 >> 1463074171.01468396 Calculate density matrix (2646.97809s) started
T02 << 1463074185.35397792 Calculate density matrix (2661.31738s) stopped
T02 >> 1463074185.35402799 Construct density (250.00826s) started
T02 << 1463074186.68274403 Construct density (251.33698s) stopped
T02 >> 1463074186.69730711 Symmetrize density (0.01578s) started
T02 << 1463074186.69736290 Symmetrize density (0.01583s) stopped
T02 << 1463074186.69929790 Pseudo density (2916.43465s) stopped
T02 >> 1463074186.69934893 Atomic density matrices (537.52971s) started
T02 << 1463074189.62203312 Atomic density matrices (540.45240s) stopped
T02 >> 1463074189.62207389 Multipole moments (1.93535s) started
T02 << 1463074189.63557291 Multipole moments (1.94885s) stopped
T02 >> 1463074189.63559699 Normalize (1.19974s) started
T02 << 1463074189.64175391 Normalize (1.20589s) stopped
T02 >> 1463074189.64184308 Mix (71.61020s) started
T02 << 1463074190.01983404 Mix (71.98819s) stopped
T02 << 1463074190.01989102 Density (3532.04452s) stopped
T02 >> 1463074190.01992011 Hamiltonian (8883.84903s) started
T02 >> 1463074190.01993608 vbar (4.64809s) started
T02 << 1463074190.04225612 vbar (4.67041s) stopped
T02 >> 1463074190.04233694 XC 3D grid (5189.31712s) started
T02 >> 1463074190.52055597 van der Waals (5020.41364s) started
T02 >> 1463074190.62417102 semilocal (1011.05083s) started
T02 << 1463074195.94734502 semilocal (1016.37400s) stopped
T02 >> 1463074196.02347803 redistribute (509.79014s) started
T02 << 1463074197.08375597 redistribute (510.85041s) stopped
T02 >> 1463074197.08384395 libvdwxc nonlocal (3466.45277s) started
T02 << 1463074215.64190698 libvdwxc nonlocal (3485.01084s) stopped
T02 >> 1463074215.64197993 redistribute (510.85045s) started
T02 << 1463074217.56838393 redistribute (512.77685s) stopped
T02 << 1463074217.56994605 van der Waals (5047.46303s) stopped
T02 << 1463074217.99122596 XC 3D grid (5217.26601s) stopped
T02 >> 1463074217.99126911 Poisson (1018.68229s) started
T02 << 1463074222.58098006 Poisson (1023.27200s) stopped
T02 >> 1463074222.58103299 Hartree integrate/restrict (70.26829s) started
T02 << 1463074222.61836410 Hartree integrate/restrict (70.30562s) stopped
T02 >> 1463074222.61842895 Hartree integrate/restrict (70.30566s) started
T02 << 1463074222.94741392 Hartree integrate/restrict (70.63465s) stopped
T02 >> 1463074222.94749904 Atomic (1539.46167s) started
T02 >> 1463074222.95000792 XC Correction (0.00666s) started
T02 << 1463074222.95003200 XC Correction (0.00668s) stopped
T02 << 1463074233.94721389 Atomic (1550.46139s) stopped
T02 >> 1463074233.94732594 Communicate (1061.42082s) started
T02 << 1463074241.56734490 Communicate (1069.04084s) stopped
T02 << 1463074241.56738210 Hamiltonian (8935.39649s) stopped
T02 >> 1463074241.56740689 LCAO eigensolver (15403.05045s) started
T02 >> 1463074241.56742001 Potential matrix (329.87765s) started
T02 << 1463074243.00992608 Potential matrix (331.32016s) stopped
T02 >> 1463074243.00999689 DistributedAtomicCorrection (174.37801s) started
T02 << 1463074243.83003092 DistributedAtomicCorrection (175.19804s) stopped
T02 >> 1463074243.83013105 Distribute overlap matrix (1570.92109s) started
T02 >> 1463074243.83015394 blocked summation (1114.48398s) started
T02 << 1463074249.32614398 blocked summation (1119.97997s) stopped
T02 >> 1463074249.33576298 Scalapack redistribute (454.21659s) started
T02 << 1463074251.00290990 Scalapack redistribute (455.88374s) stopped
T02 << 1463074251.00299096 Distribute overlap matrix (1578.09395s) stopped
T02 >> 1463074251.00725698 Blacs Orbital Layouts (12695.13249s) started
T02 >> 1463074251.01568508 General diagonalize (12622.08911s) started
T02 << 1463074307.66328692 General diagonalize (12678.73671s) stopped
T02 >> 1463074307.66333890 Redistribute coefs (1.04460s) started
T02 << 1463074307.66895604 Redistribute coefs (1.05021s) stopped
T02 >> 1463074307.66901112 Send coefs to domains (70.03203s) started
T02 << 1463074308.12591290 Send coefs to domains (70.48893s) stopped
T02 << 1463074308.12645292 Blacs Orbital Layouts (12752.25168s) stopped
T02 >> 1463074308.12648892 Calculate projections (631.64101s) started
T02 << 1463074310.86073804 Calculate projections (634.37526s) stopped
T02 << 1463074310.86116695 LCAO eigensolver (15472.34421s) stopped
T02 >> 1463074312.10608101 Density (3532.04453s) started
T02 >> 1463074312.10609794 Pseudo density (2916.43469s) started
T02 >> 1463074312.10894394 Calculate density matrix (2661.31742s) started
T02 << 1463074326.46564198 Calculate density matrix (2675.67412s) stopped
T02 >> 1463074326.46571803 Construct density (251.33703s) started
T02 << 1463074327.79922390 Construct density (252.67053s) stopped
T02 >> 1463074327.81742501 Symmetrize density (0.01585s) started
T02 << 1463074327.81749392 Symmetrize density (0.01592s) stopped
T02 << 1463074327.81978011 Pseudo density (2932.14837s) stopped
T02 >> 1463074327.81984711 Atomic density matrices (540.45242s) started
T02 << 1463074330.69519591 Atomic density matrices (543.32777s) stopped
T02 >> 1463074330.69524193 Multipole moments (1.94887s) started
T02 << 1463074330.70801902 Multipole moments (1.96165s) stopped
T02 >> 1463074330.70804310 Normalize (1.20596s) started
T02 << 1463074330.71679497 Normalize (1.21471s) stopped
T02 >> 1463074330.71686101 Mix (71.98825s) started
T02 << 1463074331.16081810 Mix (72.43220s) stopped
T02 << 1463074331.16088510 Density (3551.09933s) stopped
T02 >> 1463074331.16091609 Hamiltonian (8935.39650s) started
T02 >> 1463074331.16093302 vbar (4.67045s) started
T02 << 1463074331.18392205 vbar (4.69344s) stopped
T02 >> 1463074331.18403506 XC 3D grid (5217.26604s) started
T02 >> 1463074331.68686390 van der Waals (5047.46311s) started
T02 >> 1463074331.79416203 semilocal (1016.37410s) started
T02 << 1463074337.27953410 semilocal (1021.85947s) stopped
T02 >> 1463074337.34645891 redistribute (512.77692s) started
T02 << 1463074338.23275208 redistribute (513.66321s) stopped
T02 >> 1463074338.23287296 libvdwxc nonlocal (3485.01089s) started
T02 << 1463074356.91152692 libvdwxc nonlocal (3503.68954s) stopped
T02 >> 1463074356.91160798 redistribute (513.66325s) started
T02 << 1463074358.52046108 redistribute (515.27210s) stopped
T02 << 1463074358.52188706 van der Waals (5074.29814s) stopped
T02 << 1463074358.93829489 XC 3D grid (5245.02030s) stopped
T02 >> 1463074358.93834496 Poisson (1023.27204s) started
T02 << 1463074363.34075403 Poisson (1027.67444s) stopped
T02 >> 1463074363.34086204 Hartree integrate/restrict (70.63469s) started
T02 << 1463074363.38238907 Hartree integrate/restrict (70.67621s) stopped
T02 >> 1463074363.38243699 Hartree integrate/restrict (70.67624s) started
T02 << 1463074363.70858097 Hartree integrate/restrict (71.00239s) stopped
T02 >> 1463074363.70867395 Atomic (1550.46142s) started
T02 >> 1463074363.71167493 XC Correction (0.00670s) started
T02 << 1463074363.71170592 XC Correction (0.00673s) stopped
T02 << 1463074374.27467489 Atomic (1561.02742s) stopped
T02 >> 1463074374.27479911 Communicate (1069.04087s) started
T02 << 1463074381.52650809 Communicate (1076.29258s) stopped
T02 << 1463074381.52654696 Hamiltonian (8985.76214s) stopped
T02 >> 1463074381.52657294 LCAO eigensolver (15472.34423s) started
T02 >> 1463074381.52658606 Potential matrix (331.32020s) started
T02 << 1463074382.97064805 Potential matrix (332.76426s) stopped
T02 >> 1463074382.97073603 DistributedAtomicCorrection (175.19808s) started
T02 << 1463074383.85555291 DistributedAtomicCorrection (176.08289s) stopped
T02 >> 1463074383.85567689 Distribute overlap matrix (1578.09396s) started
T02 >> 1463074383.85570407 blocked summation (1119.98000s) started
T02 << 1463074389.25905609 blocked summation (1125.38335s) stopped
T02 >> 1463074389.27005911 Scalapack redistribute (455.88379s) started
T02 << 1463074390.92785692 Scalapack redistribute (457.54159s) stopped
T02 << 1463074390.92796302 Distribute overlap matrix (1585.16624s) stopped
T02 >> 1463074390.93242598 Blacs Orbital Layouts (12752.25170s) started
T02 >> 1463074390.94085002 General diagonalize (12678.73675s) started
T02 << 1463074447.57851291 General diagonalize (12735.37442s) stopped
T02 >> 1463074447.57856488 Redistribute coefs (1.05026s) started
T02 << 1463074447.58430910 Redistribute coefs (1.05600s) stopped
T02 >> 1463074447.58436489 Send coefs to domains (70.48899s) started
T02 << 1463074447.70116210 Send coefs to domains (70.60579s) stopped
T02 << 1463074447.70157695 Blacs Orbital Layouts (12809.02085s) stopped
T02 >> 1463074447.70161891 Calculate projections (634.37533s) started
T02 << 1463074450.43594694 Calculate projections (637.10965s) stopped
T02 << 1463074450.43630600 LCAO eigensolver (15541.25396s) stopped
T02 << 1463074451.70593405 SCF-cycle (28399.13306s) stopped
T02 >> 1463074456.10650802 Force calculation (3517.35453s) started
T02 >> 1463074456.10660601 LCAO forces (2841.42601s) started
T02 >> 1463074456.10698891 Initial (0.00094s) started
T02 << 1463074456.10700011 Initial (0.00096s) stopped
T02 >> 1463074456.11396194 Get density matrix (1519.81501s) started
T02 << 1463074465.30571103 Get density matrix (1529.00675s) stopped
T02 >> 1463074465.30576491 Potential (398.84438s) started
T02 << 1463074475.04005504 Potential (408.57867s) stopped
T02 >> 1463074475.04012489 Get density matrix (1529.00680s) started
T02 << 1463074502.94888806 Get density matrix (1556.91556s) stopped
T02 >> 1463074502.94897795 Prepare TCI loop (99.35220s) started
T02 >> 1463074502.94962502 Get neighbors (88.60120s) started
T02 << 1463074505.22872305 Get neighbors (90.88030s) stopped
T02 >> 1463074505.22922111 broadcast dH (10.70602s) started
T02 << 1463074505.74142694 broadcast dH (11.21822s) stopped
T02 << 1463074505.74147606 Prepare TCI loop (102.14470s) stopped
T02 >> 1463074505.74149704 Not so complicated loop (263.55345s) started
T02 << 1463074512.50437593 Not so complicated loop (270.31633s) stopped
T02 >> 1463074512.65421796 Complicated loop (553.59389s) started
T02 << 1463074526.53124595 Complicated loop (567.47092s) stopped
T02 >> 1463074526.55647111 Wait for sum (0.00442s) started
T02 << 1463074526.55658197 Wait for sum (0.00453s) stopped
T02 << 1463074526.55659890 LCAO forces (2911.87600s) stopped
T02 << 1463074543.08964396 Force calculation (3604.33766s) stopped
T02 >> 1463074543.10889411 Initialization (5342.39474s) started
T02 << 1463074543.10911798 Initialization (5342.39496s) stopped
T02 >> 1463074543.10941410 Initialization (5342.39498s) started
T02 << 1463074543.10955906 Initialization (5342.39513s) stopped
T02 >> 1463074543.10970902 Initialization (5342.39514s) started
T02 << 1463074543.10985398 Initialization (5342.39528s) stopped
T02 >> 1463074563.48486710 Initialization (5342.39530s) started
T02 >> 1463074563.56747603 Basic WFS set positions (4.80223s) started
T02 >> 1463074563.56750298 Redistribute (0.01242s) started
T02 << 1463074563.56763697 Redistribute (0.01255s) stopped
T02 << 1463074563.70412397 Basic WFS set positions (4.93888s) stopped
T02 >> 1463074563.70416498 Basis functions set positions (88.83604s) started
T02 << 1463074566.02400708 Basis functions set positions (91.15588s) stopped
T02 >> 1463074566.02742791 TCI: Calculate S, T, P (821.02423s) started
T02 << 1463074587.25620794 TCI: Calculate S, T, P (842.25301s) stopped
T02 >> 1463074587.25633693 blocked summation (1301.18811s) started
T02 << 1463074629.60475612 blocked summation (1343.53653s) stopped
T02 >> 1463074629.61366200 Scalapack redistribute (188.32783s) started
T02 << 1463074632.59907389 Scalapack redistribute (191.31324s) stopped
T02 >> 1463074632.60011101 blocked summation (1343.53657s) started
T02 << 1463074633.54626489 blocked summation (1344.48272s) stopped
T02 >> 1463074633.55586505 Scalapack redistribute (191.31328s) started
T02 << 1463074633.84966111 Scalapack redistribute (191.60708s) stopped
T02 >> 1463074633.85221195 Redistribute (0.05851s) started
T02 << 1463074633.85300493 Redistribute (0.05931s) stopped
T02 >> 1463074635.60785890 Redistribute (0.05932s) started
T02 << 1463074635.60857296 Redistribute (0.06004s) stopped
T02 >> 1463074635.62498593 LCAO WFS Initialize (2853.05151s) started
T02 >> 1463074635.62503195 Density initialize from wavefunctions (595.97572s) started
T02 >> 1463074635.63015795 Calculate density matrix (410.38461s) started
T02 << 1463074645.49309993 Calculate density matrix (420.24755s) stopped
T02 >> 1463074645.49316907 Construct density (54.84812s) started
T02 << 1463074646.83020401 Construct density (56.18516s) stopped
T02 >> 1463074646.84460998 Symmetrize density (0.00339s) started
T02 << 1463074646.84468102 Symmetrize density (0.00346s) stopped
T02 << 1463074649.99811697 Density initialize from wavefunctions (610.34881s) stopped
T02 >> 1463074649.99859405 Hamiltonian (2256.08628s) started
T02 >> 1463074649.99862909 vbar (1.03364s) started
T02 << 1463074650.02315593 vbar (1.05817s) stopped
T02 >> 1463074650.02324891 XC 3D grid (1163.30685s) started
T02 >> 1463074650.48948503 van der Waals (1126.05534s) started
T02 >> 1463074650.59416699 semilocal (229.22820s) started
T02 << 1463074656.00177407 semilocal (234.63581s) stopped
T02 >> 1463074656.07472897 redistribute (111.61129s) started
T02 << 1463074657.04581308 redistribute (112.58237s) stopped
T02 >> 1463074657.04586411 libvdwxc nonlocal (777.81475s) started
T02 << 1463074675.87628603 libvdwxc nonlocal (796.64517s) stopped
T02 >> 1463074675.87633610 redistribute (112.58241s) started
T02 << 1463074677.44545197 redistribute (114.15153s) stopped
T02 << 1463074677.44706297 van der Waals (1153.01292s) stopped
T02 << 1463074677.85729289 XC 3D grid (1191.14089s) stopped
T02 >> 1463074677.85734296 Poisson (447.93574s) started
T02 << 1463074687.70119405 Poisson (457.77959s) stopped
T02 >> 1463074687.70129204 Hartree integrate/restrict (16.11874s) started
T02 << 1463074687.74982691 Hartree integrate/restrict (16.16727s) stopped
T02 >> 1463074687.74994612 Hartree integrate/restrict (16.16736s) started
T02 << 1463074688.06894588 Hartree integrate/restrict (16.48636s) stopped
T02 >> 1463074688.06903100 Atomic (383.10972s) started
T02 >> 1463074688.07282996 XC Correction (0.00161s) started
T02 << 1463074688.07286096 XC Correction (0.00164s) stopped
T02 << 1463074699.04300499 Atomic (394.08369s) stopped
T02 >> 1463074699.04321003 Communicate (244.54472s) started
T02 << 1463074706.90093088 Communicate (252.40244s) stopped
T02 << 1463074706.90097404 Hamiltonian (2312.98866s) stopped
T02 << 1463074706.90098810 LCAO WFS Initialize (2924.32752s) stopped
T02 << 1463074706.91416693 Initialization (5485.82460s) stopped
T02 >> 1463074706.94339108 SCF-cycle (28399.13308s) started
T02 >> 1463074706.94344592 LCAO eigensolver (15541.25398s) started
T02 >> 1463074706.94345999 Potential matrix (332.76431s) started
T02 << 1463074708.37851906 Potential matrix (334.19937s) stopped
T02 >> 1463074708.37862301 DistributedAtomicCorrection (176.08294s) started
T02 << 1463074709.14908195 DistributedAtomicCorrection (176.85339s) stopped
T02 >> 1463074709.14913511 Distribute overlap matrix (1585.16626s) started
T02 >> 1463074709.14918900 blocked summation (1125.38339s) started
T02 << 1463074714.64351892 blocked summation (1130.87772s) stopped
T02 >> 1463074714.65368295 Scalapack redistribute (457.54166s) started
T02 << 1463074716.27498293 Scalapack redistribute (459.16296s) stopped
T02 << 1463074716.27508307 Distribute overlap matrix (1592.29220s) stopped
T02 >> 1463074716.27940607 Blacs Orbital Layouts (12809.02087s) started
T02 >> 1463074716.28764105 General diagonalize (12735.37446s) started
T02 << 1463074771.91371202 General diagonalize (12791.00053s) stopped
T02 >> 1463074771.91376305 Redistribute coefs (1.05604s) started
T02 << 1463074771.91901898 Redistribute coefs (1.06130s) stopped
T02 >> 1463074771.91906691 Send coefs to domains (70.60583s) started
T02 << 1463074772.23758411 Send coefs to domains (70.92435s) stopped
T02 << 1463074772.23804688 Blacs Orbital Layouts (12864.97951s) stopped
T02 >> 1463074772.23808289 Calculate projections (637.10972s) started
T02 << 1463074774.96484303 Calculate projections (639.83648s) stopped
T02 << 1463074774.96521592 LCAO eigensolver (15609.27575s) stopped
T02 >> 1463074776.21575689 Density (3551.09935s) started
T02 >> 1463074776.21577406 Pseudo density (2932.14843s) started
T02 >> 1463074776.21798491 Calculate density matrix (2675.67417s) started
T02 << 1463074790.46571803 Calculate density matrix (2689.92191s) stopped
T02 >> 1463074790.46582103 Construct density (252.67059s) started
T02 << 1463074791.80080795 Construct density (254.00558s) stopped
T02 >> 1463074791.81533790 Symmetrize density (0.01594s) started
T02 << 1463074791.81540799 Symmetrize density (0.01601s) stopped
T02 << 1463074791.81731296 Pseudo density (2947.74996s) stopped
T02 >> 1463074791.81738091 Atomic density matrices (543.32780s) started
T02 << 1463074794.61738491 Atomic density matrices (546.12781s) stopped
T02 >> 1463074794.61742306 Multipole moments (1.96166s) started
T02 << 1463074794.63101292 Multipole moments (1.97525s) stopped
T02 >> 1463074794.63103700 Normalize (1.21477s) started
T02 << 1463074794.63690805 Normalize (1.22064s) stopped
T02 >> 1463074794.63698196 Mix (72.43227s) started
T02 << 1463074795.01044989 Mix (72.80574s) stopped
T02 << 1463074795.01051497 Density (3569.89411s) stopped
T02 >> 1463074795.01054692 Hamiltonian (8985.76215s) started
T02 >> 1463074795.01056194 vbar (4.69350s) started
T02 << 1463074795.03429389 vbar (4.71723s) stopped
T02 >> 1463074795.03439689 XC 3D grid (5245.02034s) started
T02 >> 1463074795.54641199 van der Waals (5074.29820s) started
T02 >> 1463074795.65011096 semilocal (1021.85955s) started
T02 << 1463074801.11088204 semilocal (1027.32032s) stopped
T02 >> 1463074801.17999101 redistribute (515.27215s) started
T02 << 1463074802.11293793 redistribute (516.20510s) stopped
T02 >> 1463074802.11298895 libvdwxc nonlocal (3503.68960s) started
T02 << 1463074821.09629703 libvdwxc nonlocal (3522.67291s) stopped
T02 >> 1463074821.09634709 redistribute (516.20514s) started
T02 << 1463074822.71255994 redistribute (517.82135s) stopped
T02 << 1463074822.71422410 van der Waals (5101.46601s) stopped
T02 << 1463074823.12726903 XC 3D grid (5273.11321s) stopped
T02 >> 1463074823.12731910 Poisson (1027.67453s) started
T02 << 1463074827.51646590 Poisson (1032.06368s) stopped
T02 >> 1463074827.51654291 Hartree integrate/restrict (71.00243s) started
T02 << 1463074827.56239700 Hartree integrate/restrict (71.04828s) stopped
T02 >> 1463074827.56244993 Hartree integrate/restrict (71.04831s) started
T02 << 1463074827.95782900 Hartree integrate/restrict (71.44369s) stopped
T02 >> 1463074827.95791411 Atomic (1561.02744s) started
T02 >> 1463074827.96110106 XC Correction (0.00674s) started
T02 << 1463074827.96113205 XC Correction (0.00677s) stopped
T02 << 1463074838.93393612 Atomic (1572.00346s) stopped
T02 >> 1463074838.93405104 Communicate (1076.29260s) started
T02 << 1463074846.86294699 Communicate (1084.22150s) stopped
T02 << 1463074846.86298895 Hamiltonian (9037.61459s) stopped
T02 >> 1463074846.86301589 LCAO eigensolver (15609.27577s) started
T02 >> 1463074846.86302996 Potential matrix (334.19943s) started
T02 << 1463074848.31139112 Potential matrix (335.64779s) stopped
T02 >> 1463074848.31149101 DistributedAtomicCorrection (176.85344s) started
T02 << 1463074849.07922101 DistributedAtomicCorrection (177.62117s) stopped
T02 >> 1463074849.07927299 Distribute overlap matrix (1592.29222s) started
T02 >> 1463074849.07932591 blocked summation (1130.87776s) started
T02 << 1463074854.56144190 blocked summation (1136.35987s) stopped
T02 >> 1463074854.57142711 Scalapack redistribute (459.16300s) started
T02 << 1463074856.22548699 Scalapack redistribute (460.81706s) stopped
T02 << 1463074856.22559500 Distribute overlap matrix (1599.43854s) stopped
T02 >> 1463074856.22992110 Blacs Orbital Layouts (12864.97953s) started
T02 >> 1463074856.23829293 General diagonalize (12791.00057s) started
T02 << 1463074913.57837510 General diagonalize (12848.34065s) stopped
T02 >> 1463074913.57842708 Redistribute coefs (1.06134s) started
T02 << 1463074913.58381391 Redistribute coefs (1.06673s) stopped
T02 >> 1463074913.58386397 Send coefs to domains (70.92443s) started
T02 << 1463074914.11813307 Send coefs to domains (71.45870s) stopped
T02 << 1463074914.11853790 Blacs Orbital Layouts (12922.86815s) stopped
T02 >> 1463074914.11857605 Calculate projections (639.83654s) started
T02 << 1463074916.84461308 Calculate projections (642.56257s) stopped
T02 << 1463074916.84498596 LCAO eigensolver (15679.25774s) stopped
T02 >> 1463074918.12068295 Density (3569.89412s) started
T02 >> 1463074918.12069893 Pseudo density (2947.75002s) started
T02 >> 1463074918.12313104 Calculate density matrix (2689.92198s) started
T02 << 1463074932.27407598 Calculate density matrix (2704.07293s) stopped
T02 >> 1463074932.27414703 Construct density (254.00564s) started
T02 << 1463074933.60371304 Construct density (255.33520s) stopped
T02 >> 1463074933.61812305 Symmetrize density (0.01603s) started
T02 << 1463074933.61819100 Symmetrize density (0.01610s) stopped
T02 << 1463074933.62006903 Pseudo density (2963.24939s) stopped
T02 >> 1463074933.62013602 Atomic density matrices (546.12784s) started
T02 << 1463074936.59022307 Atomic density matrices (549.09792s) stopped
T02 >> 1463074936.59026003 Multipole moments (1.97527s) started
T02 << 1463074936.60366297 Multipole moments (1.98867s) stopped
T02 >> 1463074936.60368609 Normalize (1.22069s) started
T02 << 1463074936.60949206 Normalize (1.22650s) stopped
T02 >> 1463074936.60957789 Mix (72.80580s) started
T02 << 1463074936.93857098 Mix (73.13479s) stopped
T02 << 1463074936.93861389 Density (3588.71205s) stopped
T02 >> 1463074936.93864989 Hamiltonian (9037.61460s) started
T02 >> 1463074936.93866611 vbar (4.71729s) started
T02 << 1463074936.96629310 vbar (4.74491s) stopped
T02 >> 1463074936.96643996 XC 3D grid (5273.11325s) started
T02 >> 1463074937.45867300 van der Waals (5101.46611s) started
T02 >> 1463074937.56285000 semilocal (1027.32040s) started
T02 << 1463074942.95460105 semilocal (1032.71215s) stopped
T02 >> 1463074943.02444696 redistribute (517.82141s) started
T02 << 1463074944.01400495 redistribute (518.81097s) stopped
T02 >> 1463074944.01405692 libvdwxc nonlocal (3522.67295s) started
T02 << 1463074962.75565910 libvdwxc nonlocal (3541.41455s) stopped
T02 >> 1463074962.75573802 redistribute (518.81101s) started
T02 << 1463074964.36229110 redistribute (520.41756s) stopped
T02 << 1463074964.36362600 van der Waals (5128.37107s) stopped
T02 << 1463074964.77331209 XC 3D grid (5300.92013s) stopped
T02 >> 1463074964.77336192 Poisson (1032.06373s) started
T02 << 1463074969.21804190 Poisson (1036.50841s) stopped
T02 >> 1463074969.21814990 Hartree integrate/restrict (71.44373s) started
T02 << 1463074969.26068711 Hartree integrate/restrict (71.48627s) stopped
T02 >> 1463074969.26074910 Hartree integrate/restrict (71.48631s) started
T02 << 1463074969.58436203 Hartree integrate/restrict (71.80992s) stopped
T02 >> 1463074969.58444691 Atomic (1572.00349s) started
T02 >> 1463074969.58732009 XC Correction (0.00679s) started
T02 << 1463074969.58735108 XC Correction (0.00682s) stopped
T02 << 1463074980.55271411 Atomic (1582.97176s) stopped
T02 >> 1463074980.55285096 Communicate (1084.22153s) started
T02 << 1463074988.45973706 Communicate (1092.12841s) stopped
T02 << 1463074988.45976496 Hamiltonian (9089.13572s) stopped
T02 >> 1463074988.45978904 LCAO eigensolver (15679.25776s) started
T02 >> 1463074988.45980191 Potential matrix (335.64785s) started
T02 << 1463074989.90002799 Potential matrix (337.08808s) stopped
T02 >> 1463074989.90012789 DistributedAtomicCorrection (177.62121s) started
T02 << 1463074990.69547200 DistributedAtomicCorrection (178.41656s) stopped
T02 >> 1463074990.69552493 Distribute overlap matrix (1599.43856s) started
T02 >> 1463074990.69557905 blocked summation (1136.35991s) started
T02 << 1463074996.12142301 blocked summation (1141.78576s) stopped
T02 >> 1463074996.13125300 Scalapack redistribute (460.81710s) started
T02 << 1463074997.85542488 Scalapack redistribute (462.54127s) stopped
T02 << 1463074997.85556889 Distribute overlap matrix (1606.59860s) stopped
T02 >> 1463074997.86017799 Blacs Orbital Layouts (12922.86817s) started
T02 >> 1463074997.86910105 General diagonalize (12848.34070s) started
T02 << 1463075052.50685501 General diagonalize (12902.97845s) stopped
T02 >> 1463075052.50690603 Redistribute coefs (1.06677s) started
T02 << 1463075052.51215911 Redistribute coefs (1.07202s) stopped
T02 >> 1463075052.51220608 Send coefs to domains (71.45876s) started
T02 << 1463075052.64192390 Send coefs to domains (71.58848s) stopped
T02 << 1463075052.64241695 Blacs Orbital Layouts (12977.65041s) stopped
T02 >> 1463075052.64244795 Calculate projections (642.56264s) started
T02 << 1463075055.36892796 Calculate projections (645.28912s) stopped
T02 << 1463075055.36928606 LCAO eigensolver (15746.16726s) stopped
T02 >> 1463075056.62371302 Density (3588.71207s) started
T02 >> 1463075056.62372899 Pseudo density (2963.24944s) started
T02 >> 1463075056.62614989 Calculate density matrix (2704.07297s) started
T02 << 1463075070.82892203 Calculate density matrix (2718.27575s) stopped
T02 >> 1463075070.82900691 Construct density (255.33527s) started
T02 << 1463075072.16339111 Construct density (256.66965s) stopped
T02 >> 1463075072.17777896 Symmetrize density (0.01612s) started
T02 << 1463075072.17784595 Symmetrize density (0.01618s) stopped
T02 << 1463075072.17975497 Pseudo density (2978.80547s) stopped
T02 >> 1463075072.17982292 Atomic density matrices (549.09795s) started
T02 << 1463075075.04911208 Atomic density matrices (551.96724s) stopped
T02 >> 1463075075.04915810 Multipole moments (1.98869s) started
T02 << 1463075075.06154299 Multipole moments (2.00107s) stopped
T02 >> 1463075075.06156802 Normalize (1.22656s) started
T02 << 1463075075.06737900 Normalize (1.23238s) stopped
T02 >> 1463075075.06743789 Mix (73.13483s) started
T02 << 1463075075.43526101 Mix (73.50266s) stopped
T02 << 1463075075.43532801 Density (3607.52368s) stopped
T02 >> 1463075075.43535900 Hamiltonian (9089.13573s) started
T02 >> 1463075075.43537498 vbar (4.74500s) started
T02 << 1463075075.45823598 vbar (4.76786s) stopped
T02 >> 1463075075.45840096 XC 3D grid (5300.92016s) started
T02 >> 1463075075.92386603 van der Waals (5128.37114s) started
T02 >> 1463075076.02724695 semilocal (1032.71225s) started
T02 << 1463075081.48085403 semilocal (1038.16586s) stopped
T02 >> 1463075081.55040503 redistribute (520.41764s) started
T02 << 1463075082.49222803 redistribute (521.35946s) stopped
T02 >> 1463075082.49234390 libvdwxc nonlocal (3541.41461s) started
T02 << 1463075100.71782899 libvdwxc nonlocal (3559.64009s) stopped
T02 >> 1463075100.71790504 redistribute (521.35950s) started
T02 << 1463075102.48655605 redistribute (523.12815s) stopped
T02 << 1463075102.48846698 van der Waals (5154.93574s) stopped
T02 << 1463075102.90195894 XC 3D grid (5328.36372s) stopped
T02 >> 1463075102.90199804 Poisson (1036.50850s) started
T02 << 1463075107.23257899 Poisson (1040.83908s) stopped
T02 >> 1463075107.23266196 Hartree integrate/restrict (71.80996s) started
T02 << 1463075107.27252007 Hartree integrate/restrict (71.84982s) stopped
T02 >> 1463075107.27258110 Hartree integrate/restrict (71.84986s) started
T02 << 1463075107.60653996 Hartree integrate/restrict (72.18382s) stopped
T02 >> 1463075107.60661888 Atomic (1582.97178s) started
T02 >> 1463075107.60915303 XC Correction (0.00683s) started
T02 << 1463075107.60917091 XC Correction (0.00685s) stopped
T02 << 1463075118.17342901 Atomic (1593.53859s) stopped
T02 >> 1463075118.17353892 Communicate (1092.12843s) started
T02 << 1463075125.87079597 Communicate (1099.82569s) stopped
T02 << 1463075125.87083411 Hamiltonian (9139.57121s) stopped
T02 >> 1463075125.87087607 LCAO eigensolver (15746.16728s) started
T02 >> 1463075125.87088990 Potential matrix (337.08814s) started
T02 << 1463075127.31188607 Potential matrix (338.52913s) stopped
T02 >> 1463075127.31195688 DistributedAtomicCorrection (178.41660s) started
T02 << 1463075128.06889296 DistributedAtomicCorrection (179.17354s) stopped
T02 >> 1463075128.06898689 Distribute overlap matrix (1606.59861s) started
T02 >> 1463075128.06901002 blocked summation (1141.78580s) started
T02 << 1463075133.55203605 blocked summation (1147.26882s) stopped
T02 >> 1463075133.56176591 Scalapack redistribute (462.54135s) started
T02 << 1463075135.23428011 Scalapack redistribute (464.21387s) stopped
T02 << 1463075135.23437691 Distribute overlap matrix (1613.76400s) stopped
T02 >> 1463075135.23883104 Blacs Orbital Layouts (12977.65043s) started
T02 >> 1463075135.24709392 General diagonalize (12902.97849s) started
T02 << 1463075189.91944695 General diagonalize (12957.65084s) stopped
T02 >> 1463075189.91949010 Redistribute coefs (1.07206s) started
T02 << 1463075189.92427301 Redistribute coefs (1.07684s) stopped
T02 >> 1463075189.92431092 Send coefs to domains (71.58852s) started
T02 << 1463075190.07018089 Send coefs to domains (71.73439s) stopped
T02 << 1463075190.07054305 Blacs Orbital Layouts (13032.48214s) stopped
T02 >> 1463075190.07057691 Calculate projections (645.28917s) started
T02 << 1463075192.81061912 Calculate projections (648.02922s) stopped
T02 << 1463075192.81096601 LCAO eigensolver (15813.10737s) stopped
T02 >> 1463075194.05096292 Density (3607.52370s) started
T02 >> 1463075194.05097795 Pseudo density (2978.80552s) started
T02 >> 1463075194.05378795 Calculate density matrix (2718.27580s) started
T02 << 1463075208.25646806 Calculate density matrix (2732.47848s) stopped
T02 >> 1463075208.25652504 Construct density (256.66971s) started
T02 << 1463075209.59899998 Construct density (258.01219s) stopped
T02 >> 1463075209.61487603 Symmetrize density (0.01620s) started
T02 << 1463075209.61493111 Symmetrize density (0.01626s) stopped
T02 << 1463075209.61722112 Pseudo density (2994.37177s) stopped
T02 >> 1463075209.61727309 Atomic density matrices (551.96727s) started
T02 << 1463075212.51661110 Atomic density matrices (554.86661s) stopped
T02 >> 1463075212.51665807 Multipole moments (2.00109s) started
T02 << 1463075212.53008008 Multipole moments (2.01451s) stopped
T02 >> 1463075212.53010392 Normalize (1.23242s) started
T02 << 1463075212.53742504 Normalize (1.23974s) stopped
T02 >> 1463075212.53747892 Mix (73.50272s) started
T02 << 1463075212.96502900 Mix (73.93027s) stopped
T02 << 1463075212.96508789 Density (3626.43782s) stopped
T02 >> 1463075212.96511602 Hamiltonian (9139.57124s) started
T02 >> 1463075212.96513200 vbar (4.76796s) started
T02 << 1463075212.98555803 vbar (4.78839s) stopped
T02 >> 1463075212.98564005 XC 3D grid (5328.36375s) started
T02 >> 1463075213.47500610 van der Waals (5154.93584s) started
T02 >> 1463075213.57915497 semilocal (1038.16595s) started
T02 << 1463075218.95424104 semilocal (1043.54103s) stopped
T02 >> 1463075219.02580690 redistribute (523.12823s) started
T02 << 1463075220.02694011 redistribute (524.12936s) stopped
T02 >> 1463075220.02702808 libvdwxc nonlocal (3559.64015s) started
T02 << 1463075238.61217690 libvdwxc nonlocal (3578.22530s) stopped
T02 >> 1463075238.61224508 redistribute (524.12940s) started
T02 << 1463075240.40716696 redistribute (525.92432s) stopped
T02 << 1463075240.40827394 van der Waals (5181.86910s) stopped
T02 << 1463075240.83413005 XC 3D grid (5356.21224s) stopped
T02 >> 1463075240.83417201 Poisson (1040.83914s) started
T02 << 1463075245.22843289 Poisson (1045.23341s) stopped
T02 >> 1463075245.22852492 Hartree integrate/restrict (72.18385s) started
T02 << 1463075245.26549292 Hartree integrate/restrict (72.22082s) stopped
T02 >> 1463075245.26558089 Hartree integrate/restrict (72.22088s) started
T02 << 1463075245.59868598 Hartree integrate/restrict (72.55399s) stopped
T02 >> 1463075245.59875703 Atomic (1593.53861s) started
T02 >> 1463075245.60123706 XC Correction (0.00686s) started
T02 << 1463075245.60126209 XC Correction (0.00689s) stopped
T02 << 1463075255.77717805 Atomic (1603.71704s) stopped
T02 >> 1463075255.77729011 Communicate (1099.82571s) started
T02 << 1463075263.07871199 Communicate (1107.12713s) stopped
T02 << 1463075263.07874799 Hamiltonian (9189.68487s) stopped
T02 >> 1463075263.07877207 LCAO eigensolver (15813.10739s) started
T02 >> 1463075263.07878494 Potential matrix (338.52917s) started
T02 << 1463075264.52498198 Potential matrix (339.97537s) stopped
T02 >> 1463075264.52505112 DistributedAtomicCorrection (179.17357s) started
T02 << 1463075265.29645109 DistributedAtomicCorrection (179.94497s) stopped
T02 >> 1463075265.29654908 Distribute overlap matrix (1613.76402s) started
T02 >> 1463075265.29657197 blocked summation (1147.26885s) started
T02 << 1463075270.74089408 blocked summation (1152.71318s) stopped
T02 >> 1463075270.75099206 Scalapack redistribute (464.21392s) started
T02 << 1463075272.41182899 Scalapack redistribute (465.87475s) stopped
T02 << 1463075272.41192794 Distribute overlap matrix (1620.87940s) stopped
T02 >> 1463075272.41665602 Blacs Orbital Layouts (13032.48216s) started
T02 >> 1463075272.42490602 General diagonalize (12957.65088s) started
T02 << 1463075328.39991403 General diagonalize (13013.62588s) stopped
T02 >> 1463075328.39996505 Redistribute coefs (1.07687s) started
T02 << 1463075328.40554404 Redistribute coefs (1.08245s) stopped
T02 >> 1463075328.40560794 Send coefs to domains (71.73443s) started
T02 << 1463075328.69357705 Send coefs to domains (72.02240s) stopped
T02 << 1463075328.69399309 Blacs Orbital Layouts (13088.75950s) stopped
T02 >> 1463075328.69403291 Calculate projections (648.02927s) started
T02 << 1463075331.42377901 Calculate projections (650.75902s) stopped
T02 << 1463075331.42401505 LCAO eigensolver (15881.45263s) stopped
T02 << 1463075332.69840193 SCF-cycle (29024.88809s) stopped
T02 >> 1463075337.03014588 Force calculation (3604.33769s) started
T02 >> 1463075337.03024793 LCAO forces (2911.87601s) started
T02 >> 1463075337.03063011 Initial (0.00097s) started
T02 << 1463075337.03064489 Initial (0.00098s) stopped
T02 >> 1463075337.03740191 Get density matrix (1556.91561s) started
T02 << 1463075346.22408295 Get density matrix (1566.10229s) stopped
T02 >> 1463075346.22413802 Potential (408.57873s) started
T02 << 1463075355.90381002 Potential (418.25840s) stopped
T02 >> 1463075355.90387511 Get density matrix (1566.10234s) started
T02 << 1463075383.65987396 Get density matrix (1593.85834s) stopped
T02 >> 1463075383.65994406 Prepare TCI loop (102.14471s) started
T02 >> 1463075383.66055298 Get neighbors (90.88036s) started
T02 << 1463075385.93550491 Get neighbors (93.15531s) stopped
T02 >> 1463075385.93711209 broadcast dH (11.21825s) started
T02 << 1463075386.22025108 broadcast dH (11.50139s) stopped
T02 << 1463075386.22030210 Prepare TCI loop (104.70507s) stopped
T02 >> 1463075386.22032309 Not so complicated loop (270.31637s) started
T02 << 1463075392.97993302 Not so complicated loop (277.07598s) stopped
T02 >> 1463075393.12762094 Complicated loop (567.47097s) started
T02 << 1463075407.04491210 Complicated loop (581.38826s) stopped
T02 >> 1463075407.05488992 Wait for sum (0.00455s) started
T02 << 1463075407.05499911 Wait for sum (0.00466s) stopped
T02 << 1463075407.05501390 LCAO forces (2981.90078s) stopped
T02 << 1463075422.69218707 Force calculation (3689.99973s) stopped
T02 >> 1463075422.70992708 Initialization (5485.82462s) started
T02 << 1463075422.71010900 Initialization (5485.82480s) stopped
T02 >> 1463075422.71036100 Initialization (5485.82482s) started
T02 << 1463075422.71050692 Initialization (5485.82496s) stopped
T02 >> 1463075422.71065497 Initialization (5485.82498s) started
T02 << 1463075422.71079803 Initialization (5485.82512s) stopped
T02 >> 1463075443.11574411 Initialization (5485.82514s) started
T02 >> 1463075443.12322807 Basic WFS set positions (4.93891s) started
T02 >> 1463075443.12325096 Redistribute (0.01257s) started
T02 << 1463075443.12338090 Redistribute (0.01270s) stopped
T02 << 1463075443.25690794 Basic WFS set positions (5.07259s) stopped
T02 >> 1463075443.25695801 Basis functions set positions (91.15592s) started
T02 << 1463075445.50172806 Basis functions set positions (93.40069s) stopped
T02 >> 1463075445.50494194 TCI: Calculate S, T, P (842.25305s) started
T02 << 1463075466.68676209 TCI: Calculate S, T, P (863.43487s) stopped
T02 >> 1463075466.68689895 blocked summation (1344.48276s) started
T02 << 1463075507.19531107 blocked summation (1384.99118s) stopped
T02 >> 1463075507.20503497 Scalapack redistribute (191.60714s) started
T02 << 1463075510.99996710 Scalapack redistribute (195.40207s) stopped
T02 >> 1463075511.00099111 blocked summation (1384.99122s) started
T02 << 1463075511.85499501 blocked summation (1385.84522s) stopped
T02 >> 1463075511.86512804 Scalapack redistribute (195.40213s) started
T02 << 1463075512.20917702 Scalapack redistribute (195.74618s) stopped
T02 >> 1463075512.21160507 Redistribute (0.06005s) started
T02 << 1463075512.21239805 Redistribute (0.06085s) stopped
T02 >> 1463075514.07866597 Redistribute (0.06086s) started
T02 << 1463075514.07932305 Redistribute (0.06152s) stopped
T02 >> 1463075514.10016608 LCAO WFS Initialize (2924.32753s) started
T02 >> 1463075514.10024500 Density initialize from wavefunctions (610.34886s) started
T02 >> 1463075514.10476995 Calculate density matrix (420.24760s) started
T02 << 1463075523.92268109 Calculate density matrix (430.06551s) stopped
T02 >> 1463075523.92274308 Construct density (56.18521s) started
T02 << 1463075525.25954890 Construct density (57.52202s) stopped
T02 >> 1463075525.27407193 Symmetrize density (0.00348s) started
T02 << 1463075525.27414203 Symmetrize density (0.00355s) stopped
T02 << 1463075528.49333596 Density initialize from wavefunctions (624.74195s) stopped
T02 >> 1463075528.49366593 Hamiltonian (2312.98867s) started
T02 >> 1463075528.49368501 vbar (1.05822s) started
T02 << 1463075528.52859902 vbar (1.09313s) stopped
T02 >> 1463075528.52871299 XC 3D grid (1191.14093s) started
T02 >> 1463075528.97181106 van der Waals (1153.01299s) started
T02 >> 1463075529.07712698 semilocal (234.63595s) started
T02 << 1463075534.55638790 semilocal (240.11521s) stopped
T02 >> 1463075534.62537789 redistribute (114.15158s) started
T02 << 1463075535.52099705 redistribute (115.04720s) stopped
T02 >> 1463075535.52104998 libvdwxc nonlocal (796.64521s) started
T02 << 1463075554.23318005 libvdwxc nonlocal (815.35734s) stopped
T02 >> 1463075554.23325992 redistribute (115.04724s) started
T02 << 1463075556.01648092 redistribute (116.83046s) stopped
T02 << 1463075556.01748705 van der Waals (1180.05867s) stopped
T02 << 1463075556.43955112 XC 3D grid (1219.05177s) stopped
T02 >> 1463075556.43962193 Poisson (457.77967s) started
T02 << 1463075565.92600107 Poisson (467.26605s) stopped
T02 >> 1463075565.92612290 Hartree integrate/restrict (16.48639s) started
T02 << 1463075565.96968007 Hartree integrate/restrict (16.52995s) stopped
T02 >> 1463075565.96973491 Hartree integrate/restrict (16.52998s) started
T02 << 1463075566.29701209 Hartree integrate/restrict (16.85726s) stopped
T02 >> 1463075566.29710293 Atomic (394.08371s) started
T02 >> 1463075566.30114102 XC Correction (0.00165s) started
T02 << 1463075566.30117607 XC Correction (0.00169s) stopped
T02 << 1463075577.37345600 Atomic (405.16007s) stopped
T02 >> 1463075577.37366009 Communicate (252.40247s) started
T02 << 1463075585.81910992 Communicate (260.84792s) stopped
T02 << 1463075585.81913805 Hamiltonian (2370.31415s) stopped
T02 << 1463075585.81915092 LCAO WFS Initialize (2996.04652s) stopped
T02 << 1463075585.83197093 Initialization (5628.54136s) stopped
T02 >> 1463075585.86102509 SCF-cycle (29024.88811s) started
T02 >> 1463075585.86107993 LCAO eigensolver (15881.45265s) started
T02 >> 1463075585.86109400 Potential matrix (339.97541s) started
T02 << 1463075587.30455589 Potential matrix (341.41887s) stopped
T02 >> 1463075587.30466294 DistributedAtomicCorrection (179.94501s) started
T02 << 1463075588.12071800 DistributedAtomicCorrection (180.76106s) stopped
T02 >> 1463075588.12077188 Distribute overlap matrix (1620.87941s) started
T02 >> 1463075588.12082505 blocked summation (1152.71321s) started
T02 << 1463075593.64494395 blocked summation (1158.23733s) stopped
T02 >> 1463075593.65523291 Scalapack redistribute (465.87481s) started
T02 << 1463075595.26720905 Scalapack redistribute (467.48679s) stopped
T02 << 1463075595.26729298 Distribute overlap matrix (1628.02593s) stopped
T02 >> 1463075595.27118802 Blacs Orbital Layouts (13088.75952s) started
T02 >> 1463075595.27976394 General diagonalize (13013.62593s) started
T02 << 1463075651.62502599 General diagonalize (13069.97119s) stopped
T02 >> 1463075651.62507010 Redistribute coefs (1.08250s) started
T02 << 1463075651.63026500 Redistribute coefs (1.08769s) stopped
T02 >> 1463075651.63030696 Send coefs to domains (72.02244s) started
T02 << 1463075652.10469699 Send coefs to domains (72.49683s) stopped
T02 << 1463075652.10510492 Blacs Orbital Layouts (13145.59344s) stopped
T02 >> 1463075652.10513711 Calculate projections (650.75908s) started
T02 << 1463075654.85326695 Calculate projections (653.50721s) stopped
T02 << 1463075654.85372210 LCAO eigensolver (15950.44529s) stopped
T02 >> 1463075656.08826494 Density (3626.43783s) started
T02 >> 1463075656.08827996 Pseudo density (2994.37181s) started
T02 >> 1463075656.09122396 Calculate density matrix (2732.47852s) started
T02 << 1463075670.23025107 Calculate density matrix (2746.61754s) stopped
T02 >> 1463075670.23030400 Construct density (258.01224s) started
T02 << 1463075671.62202597 Construct density (259.40396s) stopped
T02 >> 1463075671.63801098 Symmetrize density (0.01627s) started
T02 << 1463075671.63806701 Symmetrize density (0.01633s) stopped
T02 << 1463075671.64036489 Pseudo density (3009.92389s) stopped
T02 >> 1463075671.64041901 Atomic density matrices (554.86664s) started
T02 << 1463075674.41853309 Atomic density matrices (557.64475s) stopped
T02 >> 1463075674.41856599 Multipole moments (2.01452s) started
T02 << 1463075674.43130589 Multipole moments (2.02726s) stopped
T02 >> 1463075674.43132997 Normalize (1.23978s) started
T02 << 1463075674.43877411 Normalize (1.24722s) stopped
T02 >> 1463075674.43881392 Mix (73.93033s) started
T02 << 1463075674.78299499 Mix (74.27451s) stopped
T02 << 1463075674.78303099 Density (3645.13260s) stopped
T02 >> 1463075674.78305697 Hamiltonian (9189.68488s) started
T02 >> 1463075674.78307295 vbar (4.78843s) started
T02 << 1463075674.80749202 vbar (4.81285s) stopped
T02 >> 1463075674.80758405 XC 3D grid (5356.21227s) started
T02 >> 1463075675.31540990 van der Waals (5181.86914s) started
T02 >> 1463075675.42445302 semilocal (1043.54111s) started
T02 << 1463075680.78337502 semilocal (1048.90003s) stopped
T02 >> 1463075680.84976006 redistribute (525.92436s) started
T02 << 1463075681.86998105 redistribute (526.94458s) stopped
T02 >> 1463075681.87002301 libvdwxc nonlocal (3578.22534s) started
T02 << 1463075700.04505205 libvdwxc nonlocal (3596.40037s) stopped
T02 >> 1463075700.04510593 redistribute (526.94461s) started
T02 << 1463075701.78565311 redistribute (528.68516s) stopped
T02 << 1463075701.78677297 van der Waals (5208.34050s) stopped
T02 << 1463075702.20283198 XC 3D grid (5383.60752s) stopped
T02 >> 1463075702.20287609 Poisson (1045.23348s) started
T02 << 1463075708.08415794 Poisson (1051.11476s) stopped
T02 >> 1463075708.08425808 Hartree integrate/restrict (72.55402s) started
T02 << 1463075708.12044406 Hartree integrate/restrict (72.59020s) stopped
T02 >> 1463075708.12049890 Hartree integrate/restrict (72.59024s) started
T02 << 1463075708.47165394 Hartree integrate/restrict (72.94139s) stopped
T02 >> 1463075708.47173500 Atomic (1603.71706s) started
T02 >> 1463075708.47460508 XC Correction (0.00690s) started
T02 << 1463075708.47462392 XC Correction (0.00692s) stopped
T02 << 1463075719.49979711 Atomic (1614.74512s) stopped
T02 >> 1463075719.49988794 Communicate (1107.12716s) started
T02 << 1463075728.22512603 Communicate (1115.85240s) stopped
T02 << 1463075728.22516203 Hamiltonian (9243.12699s) stopped
T02 >> 1463075728.22518611 LCAO eigensolver (15950.44531s) started
T02 >> 1463075728.22519803 Potential matrix (341.41893s) started
T02 << 1463075729.66190004 Potential matrix (342.85564s) stopped
T02 >> 1463075729.66197109 DistributedAtomicCorrection (180.76111s) started
T02 << 1463075730.45171595 DistributedAtomicCorrection (181.55085s) stopped
T02 >> 1463075730.45176005 Distribute overlap matrix (1628.02594s) started
T02 >> 1463075730.45180607 blocked summation (1158.23736s) started
T02 << 1463075735.92251897 blocked summation (1163.70808s) stopped
T02 >> 1463075735.93168712 Scalapack redistribute (467.48685s) started
T02 << 1463075737.68029499 Scalapack redistribute (469.23545s) stopped
T02 << 1463075737.68039894 Distribute overlap matrix (1635.25458s) stopped
T02 >> 1463075737.68485188 Blacs Orbital Layouts (13145.59346s) started
T02 >> 1463075737.69324207 General diagonalize (13069.97122s) started
T02 << 1463075797.63314700 General diagonalize (13129.91113s) stopped
T02 >> 1463075797.63318992 Redistribute coefs (1.08772s) started
T02 << 1463075797.63774800 Redistribute coefs (1.09228s) stopped
T02 >> 1463075797.63778806 Send coefs to domains (72.49686s) started
T02 << 1463075797.73846102 Send coefs to domains (72.59754s) stopped
T02 << 1463075797.73887801 Blacs Orbital Layouts (13205.64748s) stopped
T02 >> 1463075797.73890805 Calculate projections (653.50726s) started
T02 << 1463075800.48039794 Calculate projections (656.24875s) stopped
T02 << 1463075800.48058510 LCAO eigensolver (16022.70071s) stopped
T02 >> 1463075801.74587798 Density (3645.13261s) started
T02 >> 1463075801.74589300 Pseudo density (3009.92393s) started
T02 >> 1463075801.74930692 Calculate density matrix (2746.61758s) started
T02 << 1463075815.91888809 Calculate density matrix (2760.78716s) stopped
T02 >> 1463075815.91894388 Construct density (259.40401s) started
T02 << 1463075817.30572200 Construct density (260.79079s) stopped
T02 >> 1463075817.32186294 Symmetrize density (0.01635s) started
T02 << 1463075817.32191801 Symmetrize density (0.01640s) stopped
T02 << 1463075817.32417011 Pseudo density (3025.50221s) stopped
T02 >> 1463075817.32422400 Atomic density matrices (557.64478s) started
T02 << 1463075820.07878304 Atomic density matrices (560.39934s) stopped
T02 >> 1463075820.07881498 Multipole moments (2.02728s) started
T02 << 1463075820.09183311 Multipole moments (2.04030s) stopped
T02 >> 1463075820.09185696 Normalize (1.24725s) started
T02 << 1463075820.09916997 Normalize (1.25457s) stopped
T02 >> 1463075820.09920597 Mix (74.27454s) started
T02 << 1463075820.50109696 Mix (74.67643s) stopped
T02 << 1463075820.50115705 Density (3663.88789s) stopped
T02 >> 1463075820.50118303 Hamiltonian (9243.12700s) started
T02 >> 1463075820.50119805 vbar (4.81290s) started
T02 << 1463075820.52974510 vbar (4.84145s) stopped
T02 >> 1463075820.52988195 XC 3D grid (5383.60755s) started
T02 >> 1463075821.00375390 van der Waals (5208.34053s) started
T02 >> 1463075821.11000800 semilocal (1048.90013s) started
T02 << 1463075826.60893607 semilocal (1054.39905s) stopped
T02 >> 1463075826.67891502 redistribute (528.68519s) started
T02 << 1463075827.56417108 redistribute (529.57045s) stopped
T02 >> 1463075827.56421304 libvdwxc nonlocal (3596.40041s) started
T02 << 1463075846.24474907 libvdwxc nonlocal (3615.08095s) stopped
T02 >> 1463075846.24480391 redistribute (529.57048s) started
T02 << 1463075848.15789199 redistribute (531.48357s) stopped
T02 << 1463075848.15914106 van der Waals (5235.49592s) stopped
T02 << 1463075848.58507395 XC 3D grid (5411.66275s) stopped
T02 >> 1463075848.58511710 Poisson (1051.11484s) started
T02 << 1463075854.41515589 Poisson (1056.94487s) stopped
T02 >> 1463075854.41522288 Hartree integrate/restrict (72.94143s) started
T02 << 1463075854.45131612 Hartree integrate/restrict (72.97752s) stopped
T02 >> 1463075854.45142698 Hartree integrate/restrict (72.97760s) started
T02 << 1463075854.78052092 Hartree integrate/restrict (73.30669s) stopped
T02 >> 1463075854.78060889 Atomic (1614.74515s) started
T02 >> 1463075854.78336406 XC Correction (0.00694s) started
T02 << 1463075854.78339291 XC Correction (0.00696s) stopped
T02 << 1463075865.83246207 Atomic (1625.79700s) stopped
T02 >> 1463075865.83257294 Communicate (1115.85242s) started
T02 << 1463075874.34620404 Communicate (1124.36605s) stopped
T02 << 1463075874.34623790 Hamiltonian (9296.97205s) stopped
T02 >> 1463075874.34626102 LCAO eigensolver (16022.70073s) started
T02 >> 1463075874.34627390 Potential matrix (342.85568s) started
T02 << 1463075875.79102492 Potential matrix (344.30043s) stopped
T02 >> 1463075875.79109812 DistributedAtomicCorrection (181.55089s) started
T02 << 1463075876.58247089 DistributedAtomicCorrection (182.34226s) stopped
T02 >> 1463075876.58251691 Distribute overlap matrix (1635.25459s) started
T02 >> 1463075876.58256292 blocked summation (1163.70811s) started
T02 << 1463075882.04433489 blocked summation (1169.16988s) stopped
T02 >> 1463075882.05383706 Scalapack redistribute (469.23551s) started
T02 << 1463075883.81725597 Scalapack redistribute (470.99893s) stopped
T02 << 1463075883.81734800 Distribute overlap matrix (1642.48943s) stopped
T02 >> 1463075883.82171893 Blacs Orbital Layouts (13205.64750s) started
T02 >> 1463075883.83006907 General diagonalize (13129.91117s) started
T02 << 1463075941.45677090 General diagonalize (13187.53787s) stopped
T02 >> 1463075941.45681500 Redistribute coefs (1.09231s) started
T02 << 1463075941.46128511 Redistribute coefs (1.09678s) stopped
T02 >> 1463075941.46132803 Send coefs to domains (72.59758s) started
T02 << 1463075941.77289796 Send coefs to domains (72.90915s) stopped
T02 << 1463075941.77330208 Blacs Orbital Layouts (13263.59908s) stopped
T02 >> 1463075941.77333212 Calculate projections (656.24880s) started
T02 << 1463075944.51272202 Calculate projections (658.98819s) stopped
T02 << 1463075944.51289701 LCAO eigensolver (16092.86736s) stopped
T02 >> 1463075945.75890589 Density (3663.88790s) started
T02 >> 1463075945.75892091 Pseudo density (3025.50225s) started
T02 >> 1463075945.76195312 Calculate density matrix (2760.78719s) started
T02 << 1463075959.95196390 Calculate density matrix (2774.97721s) stopped
T02 >> 1463075959.95201492 Construct density (260.79084s) started
T02 << 1463075961.34039807 Construct density (262.17922s) stopped
T02 >> 1463075961.35724998 Symmetrize density (0.01642s) started
T02 << 1463075961.35730696 Symmetrize density (0.01648s) stopped
T02 << 1463075961.35956597 Pseudo density (3041.10290s) stopped
T02 >> 1463075961.35962105 Atomic density matrices (560.39936s) started
T02 << 1463075964.13122797 Atomic density matrices (563.17097s) stopped
T02 >> 1463075964.13126802 Multipole moments (2.04032s) started
T02 << 1463075964.14413500 Multipole moments (2.05318s) stopped
T02 >> 1463075964.14415908 Normalize (1.25459s) started
T02 << 1463075964.15146494 Normalize (1.26190s) stopped
T02 >> 1463075964.15150809 Mix (74.67649s) started
T02 << 1463075964.55465007 Mix (75.07964s) stopped
T02 << 1463075964.55468988 Density (3682.68369s) stopped
T02 >> 1463075964.55471301 Hamiltonian (9296.97206s) started
T02 >> 1463075964.55472589 vbar (4.84152s) started
T02 << 1463075964.58115792 vbar (4.86795s) stopped
T02 >> 1463075964.58129692 XC 3D grid (5411.66278s) started
T02 >> 1463075965.04204893 van der Waals (5235.49594s) started
T02 >> 1463075965.14866400 semilocal (1054.39911s) started
T02 << 1463075970.49819589 semilocal (1059.74864s) stopped
T02 >> 1463075970.56989288 redistribute (531.48362s) started
T02 << 1463075971.59316993 redistribute (532.50690s) stopped
T02 >> 1463075971.59325504 libvdwxc nonlocal (3615.08099s) started
T02 << 1463075990.20195293 libvdwxc nonlocal (3633.68969s) stopped
T02 >> 1463075990.20200396 redistribute (532.50693s) started
T02 << 1463075992.19961190 redistribute (534.50453s) stopped
T02 << 1463075992.20092893 van der Waals (5262.65482s) stopped
T02 << 1463075992.62538600 XC 3D grid (5439.70687s) stopped
T02 >> 1463075992.62543201 Poisson (1056.94492s) started
T02 << 1463075997.07318902 Poisson (1061.39268s) stopped
T02 >> 1463075997.07328296 Hartree integrate/restrict (73.30673s) started
T02 << 1463075997.10939288 Hartree integrate/restrict (73.34284s) stopped
T02 >> 1463075997.10950494 Hartree integrate/restrict (73.34292s) started
T02 << 1463075997.45667696 Hartree integrate/restrict (73.69010s) stopped
T02 >> 1463075997.45675611 Atomic (1625.79703s) started
T02 >> 1463075997.45924902 XC Correction (0.00698s) started
T02 << 1463075997.45926690 XC Correction (0.00699s) stopped
T02 << 1463076008.14805603 Atomic (1636.48833s) stopped
T02 >> 1463076008.14816594 Communicate (1124.36607s) started
T02 << 1463076016.28020811 Communicate (1132.49812s) stopped
T02 << 1463076016.28024411 Hamiltonian (9348.69760s) stopped
T02 >> 1463076016.28026795 LCAO eigensolver (16092.86738s) started
T02 >> 1463076016.28028107 Potential matrix (344.30047s) started
T02 << 1463076017.72372007 Potential matrix (345.74391s) stopped
T02 >> 1463076017.72379303 DistributedAtomicCorrection (182.34230s) started
T02 << 1463076018.52566290 DistributedAtomicCorrection (183.14417s) stopped
T02 >> 1463076018.52576399 Distribute overlap matrix (1642.48944s) started
T02 >> 1463076018.52578807 blocked summation (1169.16991s) started
T02 << 1463076023.99358702 blocked summation (1174.63771s) stopped
T02 >> 1463076024.00311494 Scalapack redistribute (470.99898s) started
T02 << 1463076025.71713495 Scalapack redistribute (472.71300s) stopped
T02 << 1463076025.71723604 Distribute overlap matrix (1649.68091s) stopped
T02 >> 1463076025.72152400 Blacs Orbital Layouts (13263.59911s) started
T02 >> 1463076025.73002195 General diagonalize (13187.53790s) started
T02 << 1463076080.57829595 General diagonalize (13242.38618s) stopped
T02 >> 1463076080.57833910 Redistribute coefs (1.09682s) started
T02 << 1463076080.58282208 Redistribute coefs (1.10130s) stopped
T02 >> 1463076080.58286190 Send coefs to domains (72.90919s) started
T02 << 1463076080.70426798 Send coefs to domains (73.03059s) stopped
T02 << 1463076080.70458007 Blacs Orbital Layouts (13318.58216s) stopped
T02 >> 1463076080.70461392 Calculate projections (658.98823s) started
T02 << 1463076083.44414902 Calculate projections (661.72777s) stopped
T02 << 1463076083.44450307 LCAO eigensolver (16160.03161s) stopped
T02 >> 1463076084.68304110 Density (3682.68370s) started
T02 >> 1463076084.68305612 Pseudo density (3041.10294s) started
T02 >> 1463076084.68586397 Calculate density matrix (2774.97724s) started
T02 << 1463076098.97771811 Calculate density matrix (2789.26909s) stopped
T02 >> 1463076098.97777200 Construct density (262.17927s) started
T02 << 1463076100.36812901 Construct density (263.56963s) stopped
T02 >> 1463076100.38633490 Symmetrize density (0.01650s) started
T02 << 1463076100.38638902 Symmetrize density (0.01655s) stopped
T02 << 1463076100.38864112 Pseudo density (3056.80853s) stopped
T02 >> 1463076100.38869309 Atomic density matrices (563.17099s) started
T02 << 1463076103.20107698 Atomic density matrices (565.98338s) stopped
T02 >> 1463076103.20111704 Multipole moments (2.05320s) started
T02 << 1463076103.21460104 Multipole moments (2.06668s) stopped
T02 >> 1463076103.21462488 Normalize (1.26193s) started
T02 << 1463076103.22099090 Normalize (1.26830s) stopped
T02 >> 1463076103.22103095 Mix (75.07967s) started
T02 << 1463076103.66847491 Mix (75.52712s) stopped
T02 << 1463076103.66852307 Density (3701.66918s) stopped
T02 >> 1463076103.66854811 Hamiltonian (9348.69761s) started
T02 >> 1463076103.66856194 vbar (4.86803s) started
T02 << 1463076103.69611096 vbar (4.89558s) stopped
T02 >> 1463076103.69628310 XC 3D grid (5439.70690s) started
T02 >> 1463076104.13669205 van der Waals (5262.65487s) started
T02 >> 1463076104.24564004 semilocal (1059.74871s) started
T02 << 1463076109.55100203 semilocal (1065.05407s) stopped
T02 >> 1463076109.62271404 redistribute (534.50460s) started
T02 << 1463076110.70858192 redistribute (535.59046s) stopped
T02 >> 1463076110.70867205 libvdwxc nonlocal (3633.68973s) started
T02 << 1463076129.04178596 libvdwxc nonlocal (3652.02284s) stopped
T02 >> 1463076129.04184389 redistribute (535.59050s) started
T02 << 1463076130.86126804 redistribute (537.40992s) stopped
T02 << 1463076130.86355591 van der Waals (5289.38173s) stopped
T02 << 1463076131.27799010 XC 3D grid (5467.28861s) stopped
T02 >> 1463076131.27803302 Poisson (1061.39275s) started
T02 << 1463076135.66349292 Poisson (1065.77821s) stopped
T02 >> 1463076135.66355705 Hartree integrate/restrict (73.69013s) started
T02 << 1463076135.69907999 Hartree integrate/restrict (73.72565s) stopped
T02 >> 1463076135.69921708 Hartree integrate/restrict (73.72574s) started
T02 << 1463076136.03757095 Hartree integrate/restrict (74.06410s) stopped
T02 >> 1463076136.03766298 Atomic (1636.48835s) started
T02 >> 1463076136.04027700 XC Correction (0.00701s) started
T02 << 1463076136.04030204 XC Correction (0.00703s) stopped
T02 << 1463076146.31856203 Atomic (1646.76925s) stopped
T02 >> 1463076146.31867695 Communicate (1132.49814s) started
T02 << 1463076154.15929198 Communicate (1140.33876s) stopped
T02 << 1463076154.15932488 Hamiltonian (9399.18838s) stopped
T02 >> 1463076154.15934706 LCAO eigensolver (16160.03163s) started
T02 >> 1463076154.15935993 Potential matrix (345.74395s) started
T02 << 1463076155.61353111 Potential matrix (347.19812s) stopped
T02 >> 1463076155.61360502 DistributedAtomicCorrection (183.14421s) started
T02 << 1463076156.41367292 DistributedAtomicCorrection (183.94427s) stopped
T02 >> 1463076156.41377306 Distribute overlap matrix (1649.68093s) started
T02 >> 1463076156.41379595 blocked summation (1174.63775s) started
T02 << 1463076161.94608903 blocked summation (1180.17004s) stopped
T02 >> 1463076161.95596790 Scalapack redistribute (472.71306s) started
T02 << 1463076163.56520796 Scalapack redistribute (474.32230s) stopped
T02 << 1463076163.56530809 Distribute overlap matrix (1656.83246s) stopped
T02 >> 1463076163.56977701 Blacs Orbital Layouts (13318.58218s) started
T02 >> 1463076163.57821488 General diagonalize (13242.38621s) started
T02 << 1463076220.19574594 General diagonalize (13299.00374s) stopped
T02 >> 1463076220.19579101 Redistribute coefs (1.10133s) started
T02 << 1463076220.20019293 Redistribute coefs (1.10573s) stopped
T02 >> 1463076220.20023298 Send coefs to domains (73.03063s) started
T02 << 1463076220.60331202 Send coefs to domains (73.43370s) stopped
T02 << 1463076220.60371995 Blacs Orbital Layouts (13375.61612s) stopped
T02 >> 1463076220.60375690 Calculate projections (661.72781s) started
T02 << 1463076223.34143305 Calculate projections (664.46549s) stopped
T02 << 1463076223.34177208 LCAO eigensolver (16229.21406s) stopped
T02 << 1463076224.60795808 SCF-cycle (29663.63504s) stopped
T02 >> 1463076228.93152690 Force calculation (3689.99977s) started
T02 >> 1463076228.93160105 LCAO forces (2981.90079s) started
T02 >> 1463076228.93196893 Initial (0.00099s) started
T02 << 1463076228.93197989 Initial (0.00100s) stopped
T02 >> 1463076228.93886304 Get density matrix (1593.85837s) started
T02 << 1463076238.11520791 Get density matrix (1603.03472s) stopped
T02 >> 1463076238.11526990 Potential (418.25845s) started
T02 << 1463076247.89981294 Potential (428.04299s) stopped
T02 >> 1463076247.89986992 Get density matrix (1603.03477s) started
T02 << 1463076275.51440191 Get density matrix (1630.64930s) stopped
T02 >> 1463076275.51447392 Prepare TCI loop (104.70508s) started
T02 >> 1463076275.51502204 Get neighbors (93.15538s) started
T02 << 1463076277.48704100 Get neighbors (95.12740s) stopped
T02 >> 1463076277.48738503 broadcast dH (11.50142s) started
T02 << 1463076278.08258104 broadcast dH (12.09662s) stopped
T02 << 1463076278.08262706 Prepare TCI loop (107.27323s) stopped
T02 >> 1463076278.08264589 Not so complicated loop (277.07602s) started
T02 << 1463076284.39349294 Not so complicated loop (283.38686s) stopped
T02 >> 1463076284.51536298 Complicated loop (581.38831s) started
T02 << 1463076297.76144505 Complicated loop (594.63439s) stopped
T02 >> 1463076297.77151990 Wait for sum (0.00468s) started
T02 << 1463076297.77161193 Wait for sum (0.00477s) stopped
T02 << 1463076297.77163100 LCAO forces (3050.74082s) stopped
T02 << 1463076314.62423301 Force calculation (3775.69248s) stopped
T02 >> 1463076314.64246202 Initialization (5628.54138s) started
T02 << 1463076314.64266992 Initialization (5628.54159s) stopped
T02 >> 1463076314.64298201 Initialization (5628.54161s) started
T02 << 1463076314.64314508 Initialization (5628.54177s) stopped
T02 >> 1463076314.64329004 Initialization (5628.54179s) started
T02 << 1463076314.64343405 Initialization (5628.54193s) stopped
T02 >> 1463076335.01077008 Initialization (5628.54195s) started
T02 >> 1463076335.06947803 Basic WFS set positions (5.07263s) started
T02 >> 1463076335.06950307 Redistribute (0.01271s) started
T02 << 1463076335.06964302 Redistribute (0.01285s) stopped
T02 << 1463076335.20923305 Basic WFS set positions (5.21239s) stopped
T02 >> 1463076335.20927310 Basis functions set positions (93.40072s) started
T02 << 1463076337.43527198 Basis functions set positions (95.62672s) stopped
T02 >> 1463076337.43815494 TCI: Calculate S, T, P (863.43491s) started
T02 << 1463076358.52058911 TCI: Calculate S, T, P (884.51734s) stopped
T02 >> 1463076358.52067995 blocked summation (1385.84527s) started
T02 << 1463076399.78608894 blocked summation (1427.11067s) stopped
T02 >> 1463076399.79527712 Scalapack redistribute (195.74622s) started
T02 << 1463076405.50943995 Scalapack redistribute (201.46039s) stopped
T02 >> 1463076405.51041102 blocked summation (1427.11071s) started
T02 << 1463076406.63462305 blocked summation (1428.23492s) stopped
T02 >> 1463076406.64435506 Scalapack redistribute (201.46044s) started
T02 << 1463076406.93927908 Scalapack redistribute (201.75536s) stopped
T02 >> 1463076406.94150805 Redistribute (0.06154s) started
T02 << 1463076406.94223309 Redistribute (0.06226s) stopped
T02 >> 1463076408.83838606 Redistribute (0.06228s) started
T02 << 1463076408.83896303 Redistribute (0.06286s) stopped
T02 >> 1463076408.85359311 LCAO WFS Initialize (2996.04653s) started
T02 >> 1463076408.85365510 Density initialize from wavefunctions (624.74199s) started
T02 >> 1463076408.85894108 Calculate density matrix (430.06556s) started
T02 << 1463076418.78372192 Calculate density matrix (439.99034s) stopped
T02 >> 1463076418.78377891 Construct density (57.52208s) started
T02 << 1463076420.11198711 Construct density (58.85029s) stopped
T02 >> 1463076420.12769508 Symmetrize density (0.00357s) started
T02 << 1463076420.12774897 Symmetrize density (0.00362s) stopped
T02 << 1463076423.17599893 Density initialize from wavefunctions (639.06434s) stopped
T02 >> 1463076423.17626500 Hamiltonian (2370.31416s) started
T02 >> 1463076423.17628288 vbar (1.09320s) started
T02 << 1463076423.19777799 vbar (1.11469s) stopped
T02 >> 1463076423.19787908 XC 3D grid (1219.05182s) started
T02 >> 1463076423.68428302 van der Waals (1180.05870s) started
T02 >> 1463076423.78542995 semilocal (240.11528s) started
T02 << 1463076429.27696896 semilocal (245.60681s) stopped
T02 >> 1463076429.34974694 redistribute (116.83052s) started
T02 << 1463076430.24694490 redistribute (117.72771s) stopped
T02 >> 1463076430.24703503 libvdwxc nonlocal (815.35740s) started
T02 << 1463076448.46963692 libvdwxc nonlocal (833.58000s) stopped
T02 >> 1463076448.46970296 redistribute (117.72775s) started
T02 << 1463076450.23205996 redistribute (119.49010s) stopped
T02 << 1463076450.23350191 van der Waals (1206.60792s) stopped
T02 << 1463076450.64454699 XC 3D grid (1246.49849s) stopped
T02 >> 1463076450.64458704 Poisson (467.26614s) started
T02 << 1463076461.35716391 Poisson (477.97872s) stopped
T02 >> 1463076461.35724807 Hartree integrate/restrict (16.85730s) started
T02 << 1463076461.40173888 Hartree integrate/restrict (16.90179s) stopped
T02 >> 1463076461.40179801 Hartree integrate/restrict (16.90183s) started
T02 << 1463076461.74089503 Hartree integrate/restrict (17.24093s) stopped
T02 >> 1463076461.74096799 Atomic (405.16009s) started
T02 >> 1463076461.74415898 XC Correction (0.00170s) started
T02 << 1463076461.74418092 XC Correction (0.00172s) stopped
T02 << 1463076472.81492901 Atomic (416.23405s) stopped
T02 >> 1463076472.81507206 Communicate (260.84794s) started
T02 << 1463076481.59664106 Communicate (269.62951s) stopped
T02 << 1463076481.59666991 Hamiltonian (2428.73456s) stopped
T02 << 1463076481.59668303 LCAO WFS Initialize (3068.78962s) stopped
T02 << 1463076481.60892200 Initialization (5775.14010s) stopped
T02 >> 1463076481.63648891 SCF-cycle (29663.63506s) started
T02 >> 1463076481.63653588 LCAO eigensolver (16229.21407s) started
T02 >> 1463076481.63654900 Potential matrix (347.19816s) started
T02 << 1463076483.07155800 Potential matrix (348.63317s) stopped
T02 >> 1463076483.07163310 DistributedAtomicCorrection (183.94431s) started
T02 << 1463076483.84970498 DistributedAtomicCorrection (184.72238s) stopped
T02 >> 1463076483.84975100 Distribute overlap matrix (1656.83247s) started
T02 >> 1463076483.84979606 blocked summation (1180.17007s) started
T02 << 1463076489.37801504 blocked summation (1185.69829s) stopped
T02 >> 1463076489.38733006 Scalapack redistribute (474.32236s) started
T02 << 1463076491.00231791 Scalapack redistribute (475.93735s) stopped
T02 << 1463076491.00237703 Distribute overlap matrix (1663.98510s) stopped
T02 >> 1463076491.00632095 Blacs Orbital Layouts (13375.61614s) started
T02 >> 1463076491.01458597 General diagonalize (13299.00378s) started
T02 << 1463076548.13765192 General diagonalize (13356.12685s) stopped
T02 >> 1463076548.13769388 Redistribute coefs (1.10576s) started
T02 << 1463076548.14251709 Redistribute coefs (1.11059s) stopped
T02 >> 1463076548.14255595 Send coefs to domains (73.43374s) started
T02 << 1463076548.27648497 Send coefs to domains (73.56767s) stopped
T02 << 1463076548.27685595 Blacs Orbital Layouts (13432.88668s) stopped
T02 >> 1463076548.27688599 Calculate projections (664.46554s) started
T02 << 1463076551.00436091 Calculate projections (667.19301s) stopped
T02 << 1463076551.00472593 LCAO eigensolver (16298.58226s) stopped
T02 >> 1463076552.25919700 Density (3701.66919s) started
T02 >> 1463076552.25921202 Pseudo density (3056.80857s) started
T02 >> 1463076552.26195097 Calculate density matrix (2789.26913s) started
T02 << 1463076566.49451089 Calculate density matrix (2803.50169s) stopped
T02 >> 1463076566.49456096 Construct density (263.56968s) started
T02 << 1463076567.82935691 Construct density (264.90447s) stopped
T02 >> 1463076567.84574795 Symmetrize density (0.01657s) started
T02 << 1463076567.84580398 Symmetrize density (0.01662s) stopped
T02 << 1463076567.84769511 Pseudo density (3072.39705s) stopped
T02 >> 1463076567.84775209 Atomic density matrices (565.98340s) started
T02 << 1463076570.81478405 Atomic density matrices (568.95043s) stopped
T02 >> 1463076570.81481600 Multipole moments (2.06670s) started
T02 << 1463076570.82801795 Multipole moments (2.07990s) stopped
T02 >> 1463076570.82804108 Normalize (1.26833s) started
T02 << 1463076570.83365989 Normalize (1.27395s) stopped
T02 >> 1463076570.83377194 Mix (75.52717s) started
T02 << 1463076571.15513897 Mix (75.84853s) stopped
T02 << 1463076571.15520501 Density (3720.56520s) stopped
T02 >> 1463076571.15523291 Hamiltonian (9399.18840s) started
T02 >> 1463076571.15524697 vbar (4.89568s) started
T02 << 1463076571.17569590 vbar (4.91613s) stopped
T02 >> 1463076571.17576599 XC 3D grid (5467.28864s) started
T02 >> 1463076571.64907408 van der Waals (5289.38181s) started
T02 >> 1463076571.74887705 semilocal (1065.05419s) started
T02 << 1463076577.09930491 semilocal (1070.40461s) stopped
T02 >> 1463076577.18094492 redistribute (537.40997s) started
T02 << 1463076578.21322703 redistribute (538.44225s) stopped
T02 >> 1463076578.21326900 libvdwxc nonlocal (3652.02288s) started
T02 << 1463076596.36838698 libvdwxc nonlocal (3670.17800s) stopped
T02 >> 1463076596.36844110 redistribute (538.44228s) started
T02 << 1463076598.35337996 redistribute (540.42722s) stopped
T02 << 1463076598.35487199 van der Waals (5316.08761s) stopped
T02 << 1463076598.77224588 XC 3D grid (5494.88512s) stopped
T02 >> 1463076598.77228498 Poisson (1065.77826s) started
T02 << 1463076604.55590510 Poisson (1071.56188s) stopped
T02 >> 1463076604.55598402 Hartree integrate/restrict (74.06414s) started
T02 << 1463076604.59907293 Hartree integrate/restrict (74.10723s) stopped
T02 >> 1463076604.59912300 Hartree integrate/restrict (74.10726s) started
T02 << 1463076604.95243001 Hartree integrate/restrict (74.46057s) stopped
T02 >> 1463076604.95253205 Atomic (1646.76928s) started
T02 >> 1463076604.95608306 XC Correction (0.00705s) started
T02 << 1463076604.95610309 XC Correction (0.00707s) stopped
T02 << 1463076616.02459311 Atomic (1657.84134s) stopped
T02 >> 1463076616.02470994 Communicate (1140.33878s) started
T02 << 1463076624.96482801 Communicate (1149.27889s) stopped
T02 << 1463076624.96493101 Hamiltonian (9452.99809s) stopped
T02 >> 1463076624.96495605 LCAO eigensolver (16298.58228s) started
T02 >> 1463076624.96497011 Potential matrix (348.63321s) started
T02 << 1463076626.40275002 Potential matrix (350.07099s) stopped
T02 >> 1463076626.40283704 DistributedAtomicCorrection (184.72242s) started
T02 << 1463076627.19155312 DistributedAtomicCorrection (185.51114s) stopped
T02 >> 1463076627.19160604 Distribute overlap matrix (1663.98511s) started
T02 >> 1463076627.19166207 blocked summation (1185.69832s) started
T02 << 1463076632.75643802 blocked summation (1191.26310s) stopped
T02 >> 1463076632.76643991 Scalapack redistribute (475.93738s) started
T02 << 1463076634.54947901 Scalapack redistribute (477.72042s) stopped
T02 << 1463076634.54959512 Distribute overlap matrix (1671.34310s) stopped
T02 >> 1463076634.55415511 Blacs Orbital Layouts (13432.88670s) started
T02 >> 1463076634.56239796 General diagonalize (13356.12688s) started
T02 << 1463076688.26909089 General diagonalize (13409.83357s) stopped
T02 >> 1463076688.26913500 Redistribute coefs (1.11062s) started
T02 << 1463076688.27422595 Redistribute coefs (1.11571s) stopped
T02 >> 1463076688.27426505 Send coefs to domains (73.56770s) started
T02 << 1463076688.47904611 Send coefs to domains (73.77248s) stopped
T02 << 1463076688.47958994 Blacs Orbital Layouts (13486.81213s) stopped
T02 >> 1463076688.47961807 Calculate projections (667.19306s) started
T02 << 1463076691.20831704 Calculate projections (669.92176s) stopped
T02 << 1463076691.20872903 LCAO eigensolver (16364.82605s) stopped
T02 >> 1463076692.48502302 Density (3720.56521s) started
T02 >> 1463076692.48503804 Pseudo density (3072.39710s) started
T02 >> 1463076692.48777103 Calculate density matrix (2803.50172s) started
T02 << 1463076706.71679306 Calculate density matrix (2817.73074s) stopped
T02 >> 1463076706.71687102 Construct density (264.90452s) started
T02 << 1463076708.04681492 Construct density (266.23447s) stopped
T02 >> 1463076708.06249094 Symmetrize density (0.01664s) started
T02 << 1463076708.06254411 Symmetrize density (0.01669s) stopped
T02 << 1463076708.06449604 Pseudo density (3087.97656s) stopped
T02 >> 1463076708.06455112 Atomic density matrices (568.95046s) started
T02 << 1463076710.99909401 Atomic density matrices (571.88500s) stopped
T02 >> 1463076710.99912596 Multipole moments (2.07992s) started
T02 << 1463076711.01228309 Multipole moments (2.09308s) stopped
T02 >> 1463076711.01230693 Normalize (1.27403s) started
T02 << 1463076711.01805592 Normalize (1.27978s) stopped
T02 >> 1463076711.01815891 Mix (75.84860s) started
T02 << 1463076711.36640191 Mix (76.19684s) stopped
T02 << 1463076711.36646795 Density (3739.44666s) stopped
T02 >> 1463076711.36649609 Hamiltonian (9452.99811s) started
T02 >> 1463076711.36651206 vbar (4.91617s) started
T02 << 1463076711.39770889 vbar (4.94737s) stopped
T02 >> 1463076711.39784908 XC 3D grid (5494.88515s) started
T02 >> 1463076711.89182806 van der Waals (5316.08768s) started
T02 >> 1463076711.99031997 semilocal (1070.40476s) started
T02 << 1463076717.42613792 semilocal (1075.84058s) stopped
T02 >> 1463076717.49584794 redistribute (540.42726s) started
T02 << 1463076718.43977690 redistribute (541.37119s) stopped
T02 >> 1463076718.43981910 libvdwxc nonlocal (3670.17804s) started
T02 << 1463076737.10970807 libvdwxc nonlocal (3688.84793s) stopped
T02 >> 1463076737.10977101 redistribute (541.37122s) started
T02 << 1463076739.02083898 redistribute (543.28229s) stopped
T02 << 1463076739.02244496 van der Waals (5343.21830s) stopped
T02 << 1463076739.43303108 XC 3D grid (5522.92033s) stopped
T02 >> 1463076739.43308401 Poisson (1071.56194s) started
T02 << 1463076745.33071589 Poisson (1077.45957s) stopped
T02 >> 1463076745.33081698 Hartree integrate/restrict (74.46061s) started
T02 << 1463076745.36595511 Hartree integrate/restrict (74.49575s) stopped
T02 >> 1463076745.36608911 Hartree integrate/restrict (74.49585s) started
T02 << 1463076745.70317602 Hartree integrate/restrict (74.83293s) stopped
T02 >> 1463076745.70325804 Atomic (1657.84136s) started
T02 >> 1463076745.70580196 XC Correction (0.00708s) started
T02 << 1463076745.70581889 XC Correction (0.00710s) stopped
T02 << 1463076756.77603507 Atomic (1668.91414s) stopped
T02 >> 1463076756.77614307 Communicate (1149.27891s) started
T02 << 1463076765.47425294 Communicate (1157.97702s) stopped
T02 << 1463076765.47428012 Hamiltonian (9507.10589s) stopped
T02 >> 1463076765.47430205 LCAO eigensolver (16364.82607s) started
T02 >> 1463076765.47431397 Potential matrix (350.07104s) started
T02 << 1463076766.92798591 Potential matrix (351.52471s) stopped
T02 >> 1463076766.92805791 DistributedAtomicCorrection (185.51118s) started
T02 << 1463076767.71256590 DistributedAtomicCorrection (186.29569s) stopped
T02 >> 1463076767.71261001 Distribute overlap matrix (1671.34312s) started
T02 >> 1463076767.71266007 blocked summation (1191.26314s) started
T02 << 1463076773.24553490 blocked summation (1196.79601s) stopped
T02 >> 1463076773.25485110 Scalapack redistribute (477.72049s) started
T02 << 1463076775.07619500 Scalapack redistribute (479.54183s) stopped
T02 << 1463076775.07628703 Distribute overlap matrix (1678.70679s) stopped
T02 >> 1463076775.08051705 Blacs Orbital Layouts (13486.81215s) started
T02 >> 1463076775.08875704 General diagonalize (13409.83361s) started
T02 << 1463076830.66549110 General diagonalize (13465.41034s) stopped
T02 >> 1463076830.66553402 Redistribute coefs (1.11574s) started
T02 << 1463076830.67034602 Redistribute coefs (1.12055s) stopped
T02 >> 1463076830.67038393 Send coefs to domains (73.77255s) started
T02 << 1463076830.78676105 Send coefs to domains (73.88893s) stopped
T02 << 1463076830.78711200 Blacs Orbital Layouts (13542.51875s) stopped
T02 >> 1463076830.78714204 Calculate projections (669.92181s) started
T02 << 1463076833.51862907 Calculate projections (672.65330s) stopped
T02 << 1463076833.51896811 LCAO eigensolver (16432.87074s) stopped
T02 >> 1463076834.76941705 Density (3739.44667s) started
T02 >> 1463076834.76943111 Pseudo density (3087.97660s) started
T02 >> 1463076834.77217507 Calculate density matrix (2817.73080s) started
T02 << 1463076849.26024508 Calculate density matrix (2832.21887s) stopped
T02 >> 1463076849.26029897 Construct density (266.23452s) started
T02 << 1463076850.59064102 Construct density (267.56486s) stopped
T02 >> 1463076850.60507894 Symmetrize density (0.01671s) started
T02 << 1463076850.60513401 Symmetrize density (0.01677s) stopped
T02 << 1463076850.60708094 Pseudo density (3103.81425s) stopped
T02 >> 1463076850.60713506 Atomic density matrices (571.88502s) started
T02 << 1463076853.56789088 Atomic density matrices (574.84578s) stopped
T02 >> 1463076853.56792998 Multipole moments (2.09309s) started
T02 << 1463076853.58175707 Multipole moments (2.10692s) stopped
T02 >> 1463076853.58178091 Normalize (1.27986s) started
T02 << 1463076853.58744097 Normalize (1.28552s) stopped
T02 >> 1463076853.58756304 Mix (76.19691s) started
T02 << 1463076853.96891904 Mix (76.57826s) stopped
T02 << 1463076853.96897197 Density (3758.64623s) stopped
T02 >> 1463076853.96899796 Hamiltonian (9507.10591s) started
T02 >> 1463076853.96901202 vbar (4.94745s) started
T02 << 1463076853.98590708 vbar (4.96434s) stopped
T02 >> 1463076853.98600101 XC 3D grid (5522.92038s) started
T02 >> 1463076854.46780705 van der Waals (5343.21835s) started
T02 >> 1463076854.56768990 semilocal (1075.84063s) started
T02 << 1463076859.93512297 semilocal (1081.20806s) stopped
T02 >> 1463076860.01092911 redistribute (543.28235s) started
T02 << 1463076861.03520608 redistribute (544.30662s) stopped
T02 >> 1463076861.03529501 libvdwxc nonlocal (3688.84798s) started
T02 << 1463076879.15045810 libvdwxc nonlocal (3706.96314s) stopped
T02 >> 1463076879.15053511 redistribute (544.30666s) started
T02 << 1463076881.22138906 redistribute (546.37751s) stopped
T02 << 1463076881.22299099 van der Waals (5369.97353s) stopped
T02 << 1463076881.63371611 XC 3D grid (5550.56809s) stopped
T02 >> 1463076881.63377404 Poisson (1077.45965s) started
T02 << 1463076887.64200306 Poisson (1083.46788s) stopped
T02 >> 1463076887.64212203 Hartree integrate/restrict (74.83297s) started
T02 << 1463076887.68069100 Hartree integrate/restrict (74.87154s) stopped
T02 >> 1463076887.68084407 Hartree integrate/restrict (74.87164s) started
T02 << 1463076888.02223706 Hartree integrate/restrict (75.21304s) stopped
T02 >> 1463076888.02231598 Atomic (1668.91416s) started
T02 >> 1463076888.02469707 XC Correction (0.00711s) started
T02 << 1463076888.02471089 XC Correction (0.00712s) stopped
T02 << 1463076898.78344893 Atomic (1679.67529s) stopped
T02 >> 1463076898.78355694 Communicate (1157.97704s) started
T02 << 1463076907.42211509 Communicate (1166.61560s) stopped
T02 << 1463076907.42214704 Hamiltonian (9560.55905s) stopped
T02 >> 1463076907.42216802 LCAO eigensolver (16432.87076s) started
T02 >> 1463076907.42218089 Potential matrix (351.52475s) started
T02 << 1463076908.85125494 Potential matrix (352.95383s) stopped
T02 >> 1463076908.85132504 DistributedAtomicCorrection (186.29572s) started
T02 << 1463076909.64634299 DistributedAtomicCorrection (187.09074s) stopped
T02 >> 1463076909.64642596 Distribute overlap matrix (1678.70681s) started
T02 >> 1463076909.64644909 blocked summation (1196.79604s) started
T02 << 1463076915.12040401 blocked summation (1202.27000s) stopped
T02 >> 1463076915.12959790 Scalapack redistribute (479.54189s) started
T02 << 1463076916.95783091 Scalapack redistribute (481.37013s) stopped
T02 << 1463076916.95790100 Distribute overlap matrix (1686.01828s) stopped
T02 >> 1463076916.96241689 Blacs Orbital Layouts (13542.51876s) started
T02 >> 1463076916.97083902 General diagonalize (13465.41038s) started
T02 << 1463076973.31464911 General diagonalize (13521.75419s) stopped
T02 >> 1463076973.31469297 Redistribute coefs (1.12058s) started
T02 << 1463076973.31923294 Redistribute coefs (1.12512s) stopped
T02 >> 1463076973.31927204 Send coefs to domains (73.88896s) started
T02 << 1463076973.56011295 Send coefs to domains (74.12980s) stopped
T02 << 1463076973.56048489 Blacs Orbital Layouts (13599.11683s) stopped
T02 >> 1463076973.56051993 Calculate projections (672.65335s) started
T02 << 1463076976.28947711 Calculate projections (675.38230s) stopped
T02 << 1463076976.28981590 LCAO eigensolver (16501.73841s) stopped
T02 >> 1463076977.54223800 Density (3758.64624s) started
T02 >> 1463076977.54225302 Pseudo density (3103.81429s) started
T02 >> 1463076977.54451394 Calculate density matrix (2832.21890s) started
T02 << 1463076991.70569205 Calculate density matrix (2846.38008s) stopped
T02 >> 1463076991.70574903 Construct density (267.56491s) started
T02 << 1463076993.04000497 Construct density (268.89916s) stopped
T02 >> 1463076993.05558991 Symmetrize density (0.01678s) started
T02 << 1463076993.05564594 Symmetrize density (0.01684s) stopped
T02 << 1463076993.05758309 Pseudo density (3119.32962s) stopped
T02 >> 1463076993.05763698 Atomic density matrices (574.84580s) started
T02 << 1463076995.94209003 Atomic density matrices (577.73026s) stopped
T02 >> 1463076995.94212890 Multipole moments (2.10694s) started
T02 << 1463076995.95772099 Multipole moments (2.12253s) stopped
T02 >> 1463076995.95774698 Normalize (1.28562s) started
T02 << 1463076995.96438289 Normalize (1.29225s) stopped
T02 >> 1463076995.96445894 Mix (76.57831s) started
T02 << 1463076996.37395406 Mix (76.98781s) stopped
T02 << 1463076996.37399101 Density (3777.47799s) stopped
T02 >> 1463076996.37401795 Hamiltonian (9560.55907s) started
T02 >> 1463076996.37403607 vbar (4.96439s) started
T02 << 1463076996.39189291 vbar (4.98225s) stopped
T02 >> 1463076996.39198899 XC 3D grid (5550.56814s) started
T02 >> 1463076996.87483406 van der Waals (5369.97360s) started
T02 >> 1463076996.97378492 semilocal (1081.20815s) started
T02 << 1463077002.32116294 semilocal (1086.55553s) stopped
T02 >> 1463077002.40329504 redistribute (546.37765s) started
T02 << 1463077003.44281507 redistribute (547.41717s) stopped
T02 >> 1463077003.44290590 libvdwxc nonlocal (3706.96319s) started
T02 << 1463077022.12337589 libvdwxc nonlocal (3725.64366s) stopped
T02 >> 1463077022.12343407 redistribute (547.41720s) started
T02 << 1463077023.98960900 redistribute (549.28337s) stopped
T02 << 1463077023.99086308 van der Waals (5397.08963s) stopped
T02 << 1463077024.40926099 XC 3D grid (5578.58541s) stopped
T02 >> 1463077024.40930009 Poisson (1083.46797s) started
T02 << 1463077028.80536509 Poisson (1087.86404s) stopped
T02 >> 1463077028.80542302 Hartree integrate/restrict (75.21307s) started
T02 << 1463077028.84135294 Hartree integrate/restrict (75.24900s) stopped
T02 >> 1463077028.84142709 Hartree integrate/restrict (75.24904s) started
T02 << 1463077029.17648196 Hartree integrate/restrict (75.58410s) stopped
T02 >> 1463077029.17655706 Atomic (1679.67532s) started
T02 >> 1463077029.17893791 XC Correction (0.00713s) started
T02 << 1463077029.17895508 XC Correction (0.00715s) stopped
T02 << 1463077039.46143603 Atomic (1689.96020s) stopped
T02 >> 1463077039.46154094 Communicate (1166.61562s) started
T02 << 1463077047.74930096 Communicate (1174.90338s) stopped
T02 << 1463077047.74933290 Hamiltonian (9611.93438s) stopped
T02 >> 1463077047.74935699 LCAO eigensolver (16501.73842s) started
T02 >> 1463077047.74936891 Potential matrix (352.95387s) started
T02 << 1463077049.18615508 Potential matrix (354.39065s) stopped
T02 >> 1463077049.18623996 DistributedAtomicCorrection (187.09078s) started
T02 << 1463077049.98204207 DistributedAtomicCorrection (187.88658s) stopped
T02 >> 1463077049.98212194 Distribute overlap matrix (1686.01829s) started
T02 >> 1463077049.98214507 blocked summation (1202.27003s) started
T02 << 1463077055.50484705 blocked summation (1207.79273s) stopped
T02 >> 1463077055.51414490 Scalapack redistribute (481.37017s) started
T02 << 1463077057.18060994 Scalapack redistribute (483.03663s) stopped
T02 << 1463077057.18067288 Distribute overlap matrix (1693.21684s) stopped
T02 >> 1463077057.18508697 Blacs Orbital Layouts (13599.11685s) started
T02 >> 1463077057.19352698 General diagonalize (13521.75422s) started
T02 << 1463077115.27676392 General diagonalize (13579.83746s) stopped
T02 >> 1463077115.27680492 Redistribute coefs (1.12515s) started
T02 << 1463077115.28147006 Redistribute coefs (1.12981s) stopped
T02 >> 1463077115.28151011 Send coefs to domains (74.12984s) started
T02 << 1463077115.41228199 Send coefs to domains (74.26061s) stopped
T02 << 1463077115.41266894 Blacs Orbital Layouts (13657.34443s) stopped
T02 >> 1463077115.41270590 Calculate projections (675.38235s) started
T02 << 1463077118.14041591 Calculate projections (678.11006s) stopped
T02 << 1463077118.14059496 LCAO eigensolver (16572.12966s) stopped
T02 << 1463077119.39593601 SCF-cycle (30301.39451s) stopped
T02 >> 1463077123.74875498 Force calculation (3775.69250s) started
T02 >> 1463077123.74882698 LCAO forces (3050.74083s) started
T02 >> 1463077123.74918604 Initial (0.00101s) started
T02 << 1463077123.74919605 Initial (0.00102s) stopped
T02 >> 1463077123.75624108 Get density matrix (1630.64935s) started
T02 << 1463077132.93020797 Get density matrix (1639.82331s) stopped
T02 >> 1463077132.93024993 Potential (428.04304s) started
T02 << 1463077142.69078994 Potential (437.80358s) stopped
T02 >> 1463077142.69084692 Get density matrix (1639.82334s) started
T02 << 1463077170.52263188 Get density matrix (1667.65513s) stopped
T02 >> 1463077170.52268696 Prepare TCI loop (107.27325s) started
T02 >> 1463077170.52323198 Get neighbors (95.12745s) started
T02 << 1463077172.49838805 Get neighbors (97.10260s) stopped
T02 >> 1463077172.49937105 broadcast dH (12.09664s) started
T02 << 1463077173.32011008 broadcast dH (12.91738s) stopped
T02 << 1463077173.32015300 Prepare TCI loop (110.07071s) stopped
T02 >> 1463077173.32017303 Not so complicated loop (283.38690s) started
T02 << 1463077179.62628508 Not so complicated loop (289.69301s) stopped
T02 >> 1463077179.74785709 Complicated loop (594.63443s) started
T02 << 1463077192.97962499 Complicated loop (607.86620s) stopped
T02 >> 1463077192.99607801 Wait for sum (0.00479s) started
T02 << 1463077192.99617100 Wait for sum (0.00488s) stopped
T02 << 1463077192.99618697 LCAO forces (3119.98819s) stopped
T02 << 1463077209.63724494 Force calculation (3861.58099s) stopped
T02 >> 1463077209.65543008 Initialization (5775.14012s) started
T02 << 1463077209.65563107 Initialization (5775.14032s) stopped
T02 >> 1463077209.65592194 Initialization (5775.14034s) started
T02 << 1463077209.65606594 Initialization (5775.14048s) stopped
T02 >> 1463077209.65621209 Initialization (5775.14050s) started
T02 << 1463077209.65635395 Initialization (5775.14064s) stopped
T02 >> 1463077229.96898198 Initialization (5775.14066s) started
T02 >> 1463077230.16577911 Basic WFS set positions (5.21241s) started
T02 >> 1463077230.16580391 Redistribute (0.01287s) started
T02 << 1463077230.16594100 Redistribute (0.01301s) stopped
T02 << 1463077230.30696893 Basic WFS set positions (5.35360s) stopped
T02 >> 1463077230.30701494 Basis functions set positions (95.62674s) started
T02 << 1463077232.61179495 Basis functions set positions (97.93152s) stopped
T02 >> 1463077232.61506701 TCI: Calculate S, T, P (884.51738s) started
T02 << 1463077253.91170311 TCI: Calculate S, T, P (905.81401s) stopped
T02 >> 1463077253.91180205 blocked summation (1428.23495s) started
T02 << 1463077293.39904904 blocked summation (1467.72220s) stopped
T02 >> 1463077293.40935397 Scalapack redistribute (201.75540s) started
T02 << 1463077297.06333494 Scalapack redistribute (205.40938s) stopped
T02 >> 1463077297.06437492 blocked summation (1467.72223s) started
T02 << 1463077298.03509593 blocked summation (1468.69295s) stopped
T02 >> 1463077298.04389811 Scalapack redistribute (205.40944s) started
T02 << 1463077298.34566998 Scalapack redistribute (205.71121s) stopped
T02 >> 1463077298.34756589 Redistribute (0.06288s) started
T02 << 1463077298.34830403 Redistribute (0.06361s) stopped
T02 >> 1463077300.07731795 Redistribute (0.06363s) started
T02 << 1463077300.07799411 Redistribute (0.06431s) stopped
T02 >> 1463077300.09475803 LCAO WFS Initialize (3068.78964s) started
T02 >> 1463077300.09482908 Density initialize from wavefunctions (639.06440s) started
T02 >> 1463077300.09955192 Calculate density matrix (439.99038s) started
T02 << 1463077310.02456307 Calculate density matrix (449.91539s) stopped
T02 >> 1463077310.02464700 Construct density (58.85034s) started
T02 << 1463077311.36074591 Construct density (60.18644s) stopped
T02 >> 1463077311.37498903 Symmetrize density (0.00364s) started
T02 << 1463077311.37505698 Symmetrize density (0.00371s) stopped
T02 << 1463077314.66864610 Density initialize from wavefunctions (653.63822s) stopped
T02 >> 1463077314.66897893 Hamiltonian (2428.73458s) started
T02 >> 1463077314.66899705 vbar (1.11475s) started
T02 << 1463077314.69057989 vbar (1.13633s) stopped
T02 >> 1463077314.69069600 XC 3D grid (1246.49852s) started
T02 >> 1463077315.13499308 van der Waals (1206.60797s) started
T02 >> 1463077315.24476194 semilocal (245.60689s) started
T02 << 1463077320.61822510 semilocal (250.98035s) stopped
T02 >> 1463077320.68992591 redistribute (119.49014s) started
T02 << 1463077321.62771106 redistribute (120.42793s) stopped
T02 >> 1463077321.62776089 libvdwxc nonlocal (833.58004s) started
T02 << 1463077340.30059195 libvdwxc nonlocal (852.25287s) stopped
T02 >> 1463077340.30065703 redistribute (120.42797s) started
T02 << 1463077341.90461993 redistribute (122.03193s) stopped
T02 << 1463077341.90649796 van der Waals (1233.37947s) stopped
T02 << 1463077342.32934999 XC 3D grid (1274.13718s) stopped
T02 >> 1463077342.32939911 Poisson (477.97878s) started
T02 << 1463077351.74790812 Poisson (487.39729s) stopped
T02 >> 1463077351.74798989 Hartree integrate/restrict (17.24096s) started
T02 << 1463077351.79179001 Hartree integrate/restrict (17.28476s) stopped
T02 >> 1463077351.79184198 Hartree integrate/restrict (17.28479s) started
T02 << 1463077352.13393307 Hartree integrate/restrict (17.62688s) stopped
T02 >> 1463077352.13405704 Atomic (416.23408s) started
T02 >> 1463077352.13882899 XC Correction (0.00174s) started
T02 << 1463077352.13884997 XC Correction (0.00176s) stopped
T02 << 1463077363.22249198 Atomic (427.32251s) stopped
T02 >> 1463077363.22270012 Communicate (269.62953s) started
T02 << 1463077372.37961411 Communicate (278.78644s) stopped
T02 << 1463077372.37964511 Hamiltonian (2486.44524s) stopped
T02 << 1463077372.37965703 LCAO WFS Initialize (3141.07454s) stopped
T02 << 1463077372.39245701 Initialization (5917.56413s) stopped
T02 >> 1463077372.42207193 SCF-cycle (30301.39453s) started
T02 >> 1463077372.42212796 LCAO eigensolver (16572.12968s) started
T02 >> 1463077372.42214203 Potential matrix (354.39070s) started
T02 << 1463077373.87507701 Potential matrix (355.84364s) stopped
T02 >> 1463077373.87517905 DistributedAtomicCorrection (187.88661s) started
T02 << 1463077374.65714502 DistributedAtomicCorrection (188.66858s) stopped
T02 >> 1463077374.65719891 Distribute overlap matrix (1693.21686s) started
T02 >> 1463077374.65725207 blocked summation (1207.79277s) started
T02 << 1463077380.08498096 blocked summation (1213.22049s) stopped
T02 >> 1463077380.09433007 Scalapack redistribute (483.03667s) started
T02 << 1463077381.77048612 Scalapack redistribute (484.71283s) stopped
T02 << 1463077381.77058506 Distribute overlap matrix (1700.33024s) stopped
T02 >> 1463077381.77524304 Blacs Orbital Layouts (13657.34445s) started
T02 >> 1463077381.78384590 General diagonalize (13579.83749s) started
T02 << 1463077440.88168907 General diagonalize (13638.93534s) stopped
T02 >> 1463077440.88174200 Redistribute coefs (1.12984s) started
T02 << 1463077440.88672090 Redistribute coefs (1.13482s) stopped
T02 >> 1463077440.88676906 Send coefs to domains (74.26065s) started
T02 << 1463077441.01666999 Send coefs to domains (74.39055s) stopped
T02 << 1463077441.01713204 Blacs Orbital Layouts (13716.58634s) stopped
T02 >> 1463077441.01716399 Calculate projections (678.11010s) started
T02 << 1463077443.75580692 Calculate projections (680.84875s) stopped
T02 << 1463077443.75617409 LCAO eigensolver (16643.46373s) stopped
T02 >> 1463077444.98937988 Density (3777.47801s) started
T02 >> 1463077444.98939705 Pseudo density (3119.32967s) started
T02 >> 1463077444.99142098 Calculate density matrix (2846.38012s) started
T02 << 1463077459.41308999 Calculate density matrix (2860.80179s) stopped
T02 >> 1463077459.41316509 Construct density (268.89922s) started
T02 << 1463077460.74471307 Construct density (270.23076s) stopped
T02 >> 1463077460.75896907 Symmetrize density (0.01686s) started
T02 << 1463077460.75903606 Symmetrize density (0.01693s) stopped
T02 << 1463077460.76091790 Pseudo density (3135.10119s) stopped
T02 >> 1463077460.76098490 Atomic density matrices (577.73028s) started
T02 << 1463077463.68970108 Atomic density matrices (580.65900s) stopped
T02 >> 1463077463.68973899 Multipole moments (2.12255s) started
T02 << 1463077463.70282102 Multipole moments (2.13563s) stopped
T02 >> 1463077463.70284510 Normalize (1.29232s) started
T02 << 1463077463.70866203 Normalize (1.29813s) stopped
T02 >> 1463077463.70870805 Mix (76.98784s) started
T02 << 1463077464.09460211 Mix (77.37374s) stopped
T02 << 1463077464.09468794 Density (3796.58331s) stopped
T02 >> 1463077464.09472489 Hamiltonian (9611.93439s) started
T02 >> 1463077464.09474301 vbar (4.98231s) started
T02 << 1463077464.12193489 vbar (5.00950s) stopped
T02 >> 1463077464.12208605 XC 3D grid (5578.58544s) started
T02 >> 1463077464.54731894 van der Waals (5397.08970s) started
T02 >> 1463077464.65355492 semilocal (1086.55562s) started
T02 << 1463077470.09592605 semilocal (1091.99799s) stopped
T02 >> 1463077470.16454506 redistribute (549.28342s) started
T02 << 1463077471.09221911 redistribute (550.21109s) stopped
T02 >> 1463077471.09226990 libvdwxc nonlocal (3725.64370s) started
T02 << 1463077489.43527102 libvdwxc nonlocal (3743.98671s) stopped
T02 >> 1463077489.43534803 redistribute (550.21113s) started
T02 << 1463077491.14073992 redistribute (551.91652s) stopped
T02 << 1463077491.14251494 van der Waals (5423.68489s) stopped
T02 << 1463077491.55401111 XC 3D grid (5606.01737s) stopped
T02 >> 1463077491.55409002 Poisson (1087.86408s) started
T02 << 1463077497.36642694 Poisson (1093.67642s) stopped
T02 >> 1463077497.36649704 Hartree integrate/restrict (75.58413s) started
T02 << 1463077497.40825701 Hartree integrate/restrict (75.62589s) stopped
T02 >> 1463077497.40830493 Hartree integrate/restrict (75.62592s) started
T02 << 1463077497.73723602 Hartree integrate/restrict (75.95485s) stopped
T02 >> 1463077497.73732090 Atomic (1689.96022s) started
T02 >> 1463077497.74042892 XC Correction (0.00716s) started
T02 << 1463077497.74046206 XC Correction (0.00720s) stopped
T02 << 1463077508.80041909 Atomic (1701.02332s) stopped
T02 >> 1463077508.80053592 Communicate (1174.90340s) started
T02 << 1463077518.01805902 Communicate (1184.12092s) stopped
T02 << 1463077518.01813006 Hamiltonian (9665.85780s) stopped
T02 >> 1463077518.01815391 LCAO eigensolver (16643.46374s) started
T02 >> 1463077518.01816702 Potential matrix (355.84370s) started
T02 << 1463077519.45299292 Potential matrix (357.27852s) stopped
T02 >> 1463077519.45308089 DistributedAtomicCorrection (188.66862s) started
T02 << 1463077520.22636294 DistributedAtomicCorrection (189.44191s) stopped
T02 >> 1463077520.22641611 Distribute overlap matrix (1700.33026s) started
T02 >> 1463077520.22646689 blocked summation (1213.22053s) started
T02 << 1463077525.74374509 blocked summation (1218.73781s) stopped
T02 >> 1463077525.75327992 Scalapack redistribute (484.71289s) started
T02 << 1463077527.54009604 Scalapack redistribute (486.49970s) stopped
T02 << 1463077527.54022908 Distribute overlap matrix (1707.64407s) stopped
T02 >> 1463077527.54489398 Blacs Orbital Layouts (13716.58636s) started
T02 >> 1463077527.55336094 General diagonalize (13638.93538s) started
T02 << 1463077586.99681306 General diagonalize (13698.37883s) stopped
T02 >> 1463077586.99686408 Redistribute coefs (1.13486s) started
T02 << 1463077587.00187206 Redistribute coefs (1.13987s) stopped
T02 >> 1463077587.00192094 Send coefs to domains (74.39060s) started
T02 << 1463077587.10344505 Send coefs to domains (74.49212s) stopped
T02 << 1463077587.10386610 Blacs Orbital Layouts (13776.14533s) stopped
T02 >> 1463077587.10389805 Calculate projections (680.84880s) started
T02 << 1463077589.83652997 Calculate projections (683.58144s) stopped
T02 << 1463077589.83689308 LCAO eigensolver (16715.28248s) stopped
T02 >> 1463077591.10439110 Density (3796.58333s) started
T02 >> 1463077591.10440707 Pseudo density (3135.10124s) started
T02 >> 1463077591.10683203 Calculate density matrix (2860.80184s) started
T02 << 1463077605.30758405 Calculate density matrix (2875.00259s) stopped
T02 >> 1463077605.30764890 Construct density (270.23082s) started
T02 << 1463077606.64463711 Construct density (271.56781s) stopped
T02 >> 1463077606.65844107 Symmetrize density (0.01694s) started
T02 << 1463077606.65851212 Symmetrize density (0.01701s) stopped
T02 << 1463077606.66036701 Pseudo density (3150.65720s) stopped
T02 >> 1463077606.66043305 Atomic density matrices (580.65903s) started
T02 << 1463077609.58738708 Atomic density matrices (583.58598s) stopped
T02 >> 1463077609.58742404 Multipole moments (2.13565s) started
T02 << 1463077609.60087705 Multipole moments (2.14910s) stopped
T02 >> 1463077609.60090089 Normalize (1.29817s) started
T02 << 1463077609.60672498 Normalize (1.30399s) stopped
T02 >> 1463077609.60681605 Mix (77.37382s) started
T02 << 1463077609.96438694 Mix (77.73139s) stopped
T02 << 1463077609.96449399 Density (3815.44343s) stopped
T02 >> 1463077609.96453595 Hamiltonian (9665.85781s) started
T02 >> 1463077609.96455503 vbar (5.00959s) started
T02 << 1463077610.00285196 vbar (5.04789s) stopped
T02 >> 1463077610.00308800 XC 3D grid (5606.01744s) started
T02 >> 1463077610.54446793 van der Waals (5423.68498s) started
T02 >> 1463077610.65136600 semilocal (1091.99806s) started
T02 << 1463077616.05394197 semilocal (1097.40063s) stopped
T02 >> 1463077616.12470698 redistribute (551.91661s) started
T02 << 1463077617.11780906 redistribute (552.90971s) stopped
T02 >> 1463077617.11786103 libvdwxc nonlocal (3743.98676s) started
T02 << 1463077636.04028296 libvdwxc nonlocal (3762.90919s) stopped
T02 >> 1463077636.04036498 redistribute (552.90975s) started
T02 << 1463077637.72252011 redistribute (554.59191s) stopped
T02 << 1463077637.72356606 van der Waals (5450.86408s) stopped
T02 << 1463077638.14473295 XC 3D grid (5634.15908s) stopped
T02 >> 1463077638.14478302 Poisson (1093.67647s) started
T02 << 1463077644.00964904 Poisson (1099.54134s) stopped
T02 >> 1463077644.00971508 Hartree integrate/restrict (75.95489s) started
T02 << 1463077644.06269312 Hartree integrate/restrict (76.00787s) stopped
T02 >> 1463077644.06276202 Hartree integrate/restrict (76.00791s) started
T02 << 1463077644.38682795 Hartree integrate/restrict (76.33198s) stopped
T02 >> 1463077644.38691807 Atomic (1701.02335s) started
T02 >> 1463077644.38981795 XC Correction (0.00721s) started
T02 << 1463077644.38984489 XC Correction (0.00724s) stopped
T02 << 1463077655.41374111 Atomic (1712.05017s) stopped
T02 >> 1463077655.41387892 Communicate (1184.12094s) started
T02 << 1463077664.55003095 Communicate (1193.25709s) stopped
T02 << 1463077664.55007291 Hamiltonian (9720.44335s) stopped
T02 >> 1463077664.55009890 LCAO eigensolver (16715.28250s) started
T02 >> 1463077664.55011296 Potential matrix (357.27857s) started
T02 << 1463077666.00107789 Potential matrix (358.72954s) stopped
T02 >> 1463077666.00116611 DistributedAtomicCorrection (189.44195s) started
T02 << 1463077666.81379199 DistributedAtomicCorrection (190.25458s) stopped
T02 >> 1463077666.81384492 Distribute overlap matrix (1707.64408s) started
T02 >> 1463077666.81389689 blocked summation (1218.73785s) started
T02 << 1463077672.19772506 blocked summation (1224.12168s) stopped
T02 >> 1463077672.20690203 Scalapack redistribute (486.49979s) started
T02 << 1463077674.05658698 Scalapack redistribute (488.34947s) stopped
T02 << 1463077674.05667996 Distribute overlap matrix (1714.88692s) stopped
T02 >> 1463077674.06114697 Blacs Orbital Layouts (13776.14535s) started
T02 >> 1463077674.06952810 General diagonalize (13698.37887s) started
T02 << 1463077732.68259001 General diagonalize (13756.99194s) stopped
T02 >> 1463077732.68263793 Redistribute coefs (1.13991s) started
T02 << 1463077732.68752909 Redistribute coefs (1.14480s) stopped
T02 >> 1463077732.68756890 Send coefs to domains (74.49217s) started
T02 << 1463077732.83508801 Send coefs to domains (74.63968s) stopped
T02 << 1463077732.83571410 Blacs Orbital Layouts (13834.91992s) stopped
T02 >> 1463077732.83574200 Calculate projections (683.58150s) started
T02 << 1463077735.57097697 Calculate projections (686.31673s) stopped
T02 << 1463077735.57119107 LCAO eigensolver (16786.30360s) stopped
T02 >> 1463077736.84148002 Density (3815.44345s) started
T02 >> 1463077736.84149504 Pseudo density (3150.65726s) started
T02 >> 1463077736.84407997 Calculate density matrix (2875.00264s) started
T02 << 1463077751.53687906 Calculate density matrix (2889.69544s) stopped
T02 >> 1463077751.53693390 Construct density (271.56788s) started
T02 << 1463077752.86828303 Construct density (272.89923s) stopped
T02 >> 1463077752.88429189 Symmetrize density (0.01703s) started
T02 << 1463077752.88434696 Symmetrize density (0.01709s) stopped
T02 << 1463077752.88663197 Pseudo density (3166.70239s) stopped
T02 >> 1463077752.88668609 Atomic density matrices (583.58601s) started
T02 << 1463077755.70139289 Atomic density matrices (586.40072s) stopped
T02 >> 1463077755.70143509 Multipole moments (2.14912s) started
T02 << 1463077755.71420908 Multipole moments (2.16189s) stopped
T02 >> 1463077755.71423292 Normalize (1.30406s) started
T02 << 1463077755.72069812 Normalize (1.31052s) stopped
T02 >> 1463077755.72074389 Mix (77.73150s) started
T02 << 1463077756.09450793 Mix (78.10526s) stopped
T02 << 1463077756.09453702 Density (3834.69651s) stopped
T02 >> 1463077756.09456110 Hamiltonian (9720.44336s) started
T02 >> 1463077756.09457493 vbar (5.04802s) started
T02 << 1463077756.11440611 vbar (5.06786s) stopped
T02 >> 1463077756.11449504 XC 3D grid (5634.15912s) started
T02 >> 1463077756.59589791 van der Waals (5450.86412s) started
T02 >> 1463077756.70110297 semilocal (1097.40074s) started
T02 << 1463077762.14460802 semilocal (1102.84425s) stopped
T02 >> 1463077762.21199608 redistribute (554.59198s) started
T02 << 1463077763.13265109 redistribute (555.51263s) stopped
T02 >> 1463077763.13273597 libvdwxc nonlocal (3762.90925s) started
T02 << 1463077781.82003403 libvdwxc nonlocal (3781.59654s) stopped
T02 >> 1463077781.82010102 redistribute (555.51267s) started
T02 << 1463077783.71007395 redistribute (557.40264s) stopped
T02 << 1463077783.71152210 van der Waals (5477.97974s) stopped
T02 << 1463077784.13276505 XC 3D grid (5662.17739s) stopped
T02 >> 1463077784.13280606 Poisson (1099.54139s) started
T02 << 1463077788.55836892 Poisson (1103.96695s) stopped
T02 >> 1463077788.55841994 Hartree integrate/restrict (76.33202s) started
T02 << 1463077788.59632802 Hartree integrate/restrict (76.36993s) stopped
T02 >> 1463077788.59639311 Hartree integrate/restrict (76.36997s) started
T02 << 1463077788.92469001 Hartree integrate/restrict (76.69826s) stopped
T02 >> 1463077788.92476392 Atomic (1712.05020s) started
T02 >> 1463077788.92760396 XC Correction (0.00725s) started
T02 << 1463077788.92764592 XC Correction (0.00730s) stopped
T02 << 1463077799.46800900 Atomic (1722.59344s) stopped
T02 >> 1463077799.46812105 Communicate (1193.25712s) started
T02 << 1463077808.54710698 Communicate (1202.33611s) stopped
T02 << 1463077808.54713798 Hamiltonian (9772.89594s) stopped
T02 >> 1463077808.54715991 LCAO eigensolver (16786.30361s) started
T02 >> 1463077808.54717302 Potential matrix (358.72959s) started
T02 << 1463077809.98987389 Potential matrix (360.17229s) stopped
T02 >> 1463077809.98994303 DistributedAtomicCorrection (190.25462s) started
T02 << 1463077810.77109194 DistributedAtomicCorrection (191.03577s) stopped
T02 >> 1463077810.77118611 Distribute overlap matrix (1714.88693s) started
T02 >> 1463077810.77120996 blocked summation (1224.12171s) started
T02 << 1463077816.36031508 blocked summation (1229.71082s) stopped
T02 >> 1463077816.36943793 Scalapack redistribute (488.34953s) started
T02 << 1463077818.09060788 Scalapack redistribute (490.07070s) stopped
T02 << 1463077818.09069991 Distribute overlap matrix (1722.20645s) stopped
T02 >> 1463077818.09509492 Blacs Orbital Layouts (13834.91994s) started
T02 >> 1463077818.10349393 General diagonalize (13756.99198s) started
T02 << 1463077874.24555993 General diagonalize (13813.13404s) stopped
T02 >> 1463077874.24560189 Redistribute coefs (1.14483s) started
T02 << 1463077874.25031209 Redistribute coefs (1.14954s) stopped
T02 >> 1463077874.25035095 Send coefs to domains (74.63972s) started
T02 << 1463077874.35478306 Send coefs to domains (74.74415s) stopped
T02 << 1463077874.35529304 Blacs Orbital Layouts (13891.18014s) stopped
T02 >> 1463077874.35532808 Calculate projections (686.31678s) started
T02 << 1463077877.08981299 Calculate projections (689.05127s) stopped
T02 << 1463077877.08999896 LCAO eigensolver (16854.84645s) stopped
T02 >> 1463077878.36118507 Density (3834.69652s) started
T02 >> 1463077878.36120009 Pseudo density (3166.70244s) started
T02 >> 1463077878.36356711 Calculate density matrix (2889.69548s) started
T02 << 1463077892.53649807 Calculate density matrix (2903.86841s) stopped
T02 >> 1463077892.53659201 Construct density (272.89928s) started
T02 << 1463077893.86520910 Construct density (274.22789s) stopped
T02 >> 1463077893.88114500 Symmetrize density (0.01710s) started
T02 << 1463077893.88120103 Symmetrize density (0.01716s) stopped
T02 << 1463077893.88344908 Pseudo density (3182.22468s) stopped
T02 >> 1463077893.88350296 Atomic density matrices (586.40074s) started
T02 << 1463077896.78202796 Atomic density matrices (589.29927s) stopped
T02 >> 1463077896.78206897 Multipole moments (2.16191s) started
T02 << 1463077896.79509211 Multipole moments (2.17493s) stopped
T02 >> 1463077896.79511595 Normalize (1.31056s) started
T02 << 1463077896.80128288 Normalize (1.31672s) stopped
T02 >> 1463077896.80132389 Mix (78.10529s) started
T02 << 1463077897.22182989 Mix (78.52580s) stopped
T02 << 1463077897.22188497 Density (3853.55722s) stopped
T02 >> 1463077897.22191095 Hamiltonian (9772.89595s) started
T02 >> 1463077897.22192502 vbar (5.06791s) started
T02 << 1463077897.24157596 vbar (5.08756s) stopped
T02 >> 1463077897.24170494 XC 3D grid (5662.17742s) started
T02 >> 1463077897.71617603 van der Waals (5477.97980s) started
T02 >> 1463077897.82427406 semilocal (1102.84433s) started
T02 << 1463077903.25688910 semilocal (1108.27694s) stopped
T02 >> 1463077903.32340002 redistribute (557.40270s) started
T02 << 1463077904.25123501 redistribute (558.33054s) stopped
T02 >> 1463077904.25131893 libvdwxc nonlocal (3781.59659s) started
T02 << 1463077922.53131390 libvdwxc nonlocal (3799.87659s) stopped
T02 >> 1463077922.53138304 redistribute (558.33057s) started
T02 << 1463077924.52936506 redistribute (560.32855s) stopped
T02 << 1463077924.53056788 van der Waals (5504.79419s) stopped
T02 << 1463077924.95254993 XC 3D grid (5689.88827s) stopped
T02 >> 1463077924.95259500 Poisson (1103.96699s) started
T02 << 1463077929.31130409 Poisson (1108.32570s) stopped
T02 >> 1463077929.31138802 Hartree integrate/restrict (76.69830s) started
T02 << 1463077929.34719110 Hartree integrate/restrict (76.73410s) stopped
T02 >> 1463077929.34725404 Hartree integrate/restrict (76.73414s) started
T02 << 1463077929.68411803 Hartree integrate/restrict (77.07100s) stopped
T02 >> 1463077929.68419695 Atomic (1722.59347s) started
T02 >> 1463077929.68672204 XC Correction (0.00731s) started
T02 << 1463077929.68673897 XC Correction (0.00733s) stopped
T02 << 1463077939.81383109 Atomic (1732.72310s) stopped
T02 >> 1463077939.81393600 Communicate (1202.33613s) started
T02 << 1463077948.58145308 Communicate (1211.10364s) stopped
T02 << 1463077948.58148408 Hamiltonian (9824.25552s) stopped
T02 >> 1463077948.58150601 LCAO eigensolver (16854.84647s) started
T02 >> 1463077948.58151889 Potential matrix (360.17233s) started
T02 << 1463077950.02305698 Potential matrix (361.61387s) stopped
T02 >> 1463077950.02312589 DistributedAtomicCorrection (191.03580s) started
T02 << 1463077950.80548906 DistributedAtomicCorrection (191.81817s) stopped
T02 >> 1463077950.80558109 Distribute overlap matrix (1722.20646s) started
T02 >> 1463077950.80560493 blocked summation (1229.71085s) started
T02 << 1463077956.38319206 blocked summation (1235.28844s) stopped
T02 >> 1463077956.39253592 Scalapack redistribute (490.07076s) started
T02 << 1463077958.01736689 Scalapack redistribute (491.69559s) stopped
T02 << 1463077958.01745605 Distribute overlap matrix (1729.41833s) stopped
T02 >> 1463077958.02167511 Blacs Orbital Layouts (13891.18016s) started
T02 >> 1463077958.03007197 General diagonalize (13813.13408s) started
T02 << 1463078014.86932993 General diagonalize (13869.97334s) stopped
T02 >> 1463078014.86938190 Redistribute coefs (1.14957s) started
T02 << 1463078014.87500906 Redistribute coefs (1.15519s) stopped
T02 >> 1463078014.87505698 Send coefs to domains (74.74423s) started
T02 << 1463078015.14361095 Send coefs to domains (75.01278s) stopped
T02 << 1463078015.14417100 Blacs Orbital Layouts (13948.30265s) stopped
T02 >> 1463078015.14421201 Calculate projections (689.05132s) started
T02 << 1463078017.88056111 Calculate projections (691.78767s) stopped
T02 << 1463078017.88098693 LCAO eigensolver (16924.14595s) stopped
T02 << 1463078019.12200308 SCF-cycle (30948.09446s) stopped
T02 >> 1463078023.47561193 Force calculation (3861.58102s) started
T02 >> 1463078023.47571802 LCAO forces (3119.98820s) started
T02 >> 1463078023.47609997 Initial (0.00104s) started
T02 << 1463078023.47611189 Initial (0.00105s) stopped
T02 >> 1463078023.48305798 Get density matrix (1667.65516s) started
T02 << 1463078032.68383908 Get density matrix (1676.85594s) stopped
T02 >> 1463078032.68391109 Potential (437.80362s) started
T02 << 1463078042.39696288 Potential (447.51667s) stopped
T02 >> 1463078042.39702892 Get density matrix (1676.85600s) started
T02 << 1463078071.22653389 Get density matrix (1705.68551s) stopped
T02 >> 1463078071.22662807 Prepare TCI loop (110.07072s) started
T02 >> 1463078071.22730207 Get neighbors (97.10265s) started
T02 << 1463078073.48136806 Get neighbors (99.35672s) stopped
T02 >> 1463078073.48275995 broadcast dH (12.91741s) started
T02 << 1463078073.99692988 broadcast dH (13.43158s) stopped
T02 << 1463078073.99698091 Prepare TCI loop (112.84108s) stopped
T02 >> 1463078073.99700093 Not so complicated loop (289.69305s) started
T02 << 1463078080.74454188 Not so complicated loop (296.44059s) stopped
T02 >> 1463078080.89574003 Complicated loop (607.86626s) started
T02 << 1463078094.76064301 Complicated loop (621.73116s) stopped
T02 >> 1463078094.77066493 Wait for sum (0.00490s) started
T02 << 1463078094.77075291 Wait for sum (0.00498s) stopped
T02 << 1463078094.77076697 LCAO forces (3191.28325s) stopped
T02 << 1463078111.44459701 Force calculation (3949.55000s) stopped
T02 >> 1463078111.46459293 Initialization (5917.56416s) started
T02 << 1463078111.46482897 Initialization (5917.56439s) stopped
T02 >> 1463078111.46532512 Initialization (5917.56441s) started
T02 << 1463078111.46547794 Initialization (5917.56456s) stopped
T02 >> 1463078111.46562910 Initialization (5917.56458s) started
T02 << 1463078111.46578407 Initialization (5917.56473s) stopped
T02 >> 1463078131.83732200 Initialization (5917.56475s) started
T02 >> 1463078131.88357496 Basic WFS set positions (5.35363s) started
T02 >> 1463078131.88360405 Redistribute (0.01302s) started
T02 << 1463078131.88607502 Redistribute (0.01549s) stopped
T02 << 1463078132.02647805 Basic WFS set positions (5.49653s) stopped
T02 >> 1463078132.02652907 Basis functions set positions (97.93155s) started
T02 << 1463078134.34240198 Basis functions set positions (100.24743s) stopped
T02 >> 1463078134.34633994 TCI: Calculate S, T, P (905.81405s) started
T02 << 1463078155.92527509 TCI: Calculate S, T, P (927.39298s) stopped
T02 >> 1463078155.92537904 blocked summation (1468.69299s) started
T02 << 1463078195.28761101 blocked summation (1508.05522s) stopped
T02 >> 1463078195.29695511 Scalapack redistribute (205.71126s) started
T02 << 1463078199.47116995 Scalapack redistribute (209.88547s) stopped
T02 >> 1463078199.47221303 blocked summation (1508.05526s) started
T02 << 1463078200.42180610 blocked summation (1509.00486s) stopped
T02 >> 1463078200.43102908 Scalapack redistribute (209.88554s) started
T02 << 1463078200.72428203 Scalapack redistribute (210.17879s) stopped
T02 >> 1463078200.72657609 Redistribute (0.06433s) started
T02 << 1463078200.72741199 Redistribute (0.06516s) stopped
T02 >> 1463078202.62242293 Redistribute (0.06518s) started
T02 << 1463078202.62375402 Redistribute (0.06651s) stopped
T02 >> 1463078202.65118289 LCAO WFS Initialize (3141.07456s) started
T02 >> 1463078202.65123510 Density initialize from wavefunctions (653.63828s) started
T02 >> 1463078202.65609789 Calculate density matrix (449.91545s) started
T02 << 1463078212.55150008 Calculate density matrix (459.81085s) stopped
T02 >> 1463078212.55160308 Construct density (60.18650s) started
T02 << 1463078213.88699102 Construct density (61.52189s) stopped
T02 >> 1463078213.90098405 Symmetrize density (0.00373s) started
T02 << 1463078213.90105295 Symmetrize density (0.00380s) stopped
T02 << 1463078217.05697989 Density initialize from wavefunctions (668.04402s) stopped
T02 >> 1463078217.05751300 Hamiltonian (2486.44526s) started
T02 >> 1463078217.05754209 vbar (1.13640s) started
T02 << 1463078217.08658099 vbar (1.16544s) stopped
T02 >> 1463078217.08670306 XC 3D grid (1274.13721s) started
T02 >> 1463078217.61341596 van der Waals (1233.37960s) started
T02 >> 1463078217.71782303 semilocal (250.98047s) started
T02 << 1463078223.15278196 semilocal (256.41543s) stopped
T02 >> 1463078223.22065496 redistribute (122.03202s) started
T02 << 1463078224.14687705 redistribute (122.95824s) stopped
T02 >> 1463078224.14692807 libvdwxc nonlocal (852.25291s) started
T02 << 1463078242.79690289 libvdwxc nonlocal (870.90289s) stopped
T02 >> 1463078242.79698396 redistribute (122.95828s) started
T02 << 1463078244.46491504 redistribute (124.62621s) stopped
T02 << 1463078244.46608901 van der Waals (1260.23228s) stopped
T02 << 1463078244.89584088 XC 3D grid (1301.94635s) stopped
T02 >> 1463078244.89589906 Poisson (487.39735s) started
T02 << 1463078254.58614707 Poisson (497.08760s) stopped
T02 >> 1463078254.58624411 Hartree integrate/restrict (17.62694s) started
T02 << 1463078254.62848306 Hartree integrate/restrict (17.66918s) stopped
T02 >> 1463078254.62857199 Hartree integrate/restrict (17.66924s) started
T02 << 1463078254.95536304 Hartree integrate/restrict (17.99603s) stopped
T02 >> 1463078254.95544291 Atomic (427.32254s) started
T02 >> 1463078254.95846605 XC Correction (0.00177s) started
T02 << 1463078254.95848393 XC Correction (0.00179s) stopped
T02 << 1463078266.71497798 Atomic (439.08207s) stopped
T02 >> 1463078266.71512103 Communicate (278.78646s) started
T02 << 1463078274.67207909 Communicate (286.74342s) stopped
T02 << 1463078274.67210507 Hamiltonian (2544.05985s) stopped
T02 << 1463078274.67211699 LCAO WFS Initialize (3213.09549s) stopped
T02 << 1463078274.68415999 Initialization (6060.41159s) stopped
T02 >> 1463078274.71149802 SCF-cycle (30948.09448s) started
T02 >> 1463078274.71154594 LCAO eigensolver (16924.14597s) started
T02 >> 1463078274.71155906 Potential matrix (361.61391s) started
T02 << 1463078276.14332795 Potential matrix (363.04567s) stopped
T02 >> 1463078276.14339995 DistributedAtomicCorrection (191.81820s) started
T02 << 1463078276.92958212 DistributedAtomicCorrection (192.60439s) stopped
T02 >> 1463078276.92962193 Distribute overlap matrix (1729.41834s) started
T02 >> 1463078276.92966199 blocked summation (1235.28847s) started
T02 << 1463078282.30095005 blocked summation (1240.65976s) stopped
T02 >> 1463078282.31020904 Scalapack redistribute (491.69565s) started
T02 << 1463078284.19748998 Scalapack redistribute (493.58293s) stopped
T02 << 1463078284.19754291 Distribute overlap matrix (1736.68627s) stopped
T02 >> 1463078284.20238805 Blacs Orbital Layouts (13948.30267s) started
T02 >> 1463078284.21062994 General diagonalize (13869.97338s) started
T02 << 1463078340.95177007 General diagonalize (13926.71452s) stopped
T02 >> 1463078340.95182300 Redistribute coefs (1.15523s) started
T02 << 1463078340.95732307 Redistribute coefs (1.16073s) stopped
T02 >> 1463078340.95737004 Send coefs to domains (75.01288s) started
T02 << 1463078341.15096092 Send coefs to domains (75.20647s) stopped
T02 << 1463078341.15152097 Blacs Orbital Layouts (14005.25181s) stopped
T02 >> 1463078341.15155196 Calculate projections (691.78772s) started
T02 << 1463078343.94147301 Calculate projections (694.57764s) stopped
T02 << 1463078343.94172311 LCAO eigensolver (16993.37615s) stopped
T02 >> 1463078345.12257004 Density (3853.55723s) started
T02 >> 1463078345.12258697 Pseudo density (3182.22473s) started
T02 >> 1463078345.12512112 Calculate density matrix (2903.86847s) started
T02 << 1463078359.21759796 Calculate density matrix (2917.96095s) stopped
T02 >> 1463078359.21769094 Construct density (274.22795s) started
T02 << 1463078360.55410409 Construct density (275.56436s) stopped
T02 >> 1463078360.56833792 Symmetrize density (0.01718s) started
T02 << 1463078360.56840611 Symmetrize density (0.01725s) stopped
T02 << 1463078360.57039404 Pseudo density (3197.67253s) stopped
T02 >> 1463078360.57046103 Atomic density matrices (589.29929s) started
T02 << 1463078363.48238897 Atomic density matrices (592.21122s) stopped
T02 >> 1463078363.48242688 Multipole moments (2.17494s) started
T02 << 1463078363.49530697 Multipole moments (2.18782s) stopped
T02 >> 1463078363.49533105 Normalize (1.31675s) started
T02 << 1463078363.50174499 Normalize (1.32317s) stopped
T02 >> 1463078363.50179410 Mix (78.52585s) started
T02 << 1463078363.85739899 Mix (78.88145s) stopped
T02 << 1463078363.85745001 Density (3872.29211s) stopped
T02 >> 1463078363.85747695 Hamiltonian (9824.25554s) started
T02 >> 1463078363.85749197 vbar (5.08763s) started
T02 << 1463078363.87902808 vbar (5.10917s) stopped
T02 >> 1463078363.87913108 XC 3D grid (5689.88830s) started
T02 >> 1463078364.34467006 van der Waals (5504.79425s) started
T02 >> 1463078364.44893599 semilocal (1108.27700s) started
T02 << 1463078369.87508297 semilocal (1113.70314s) stopped
T02 >> 1463078369.94078493 redistribute (560.32861s) started
T02 << 1463078370.91463304 redistribute (561.30246s) stopped
T02 >> 1463078370.91468811 libvdwxc nonlocal (3799.87664s) started
T02 << 1463078389.42053294 libvdwxc nonlocal (3818.38248s) stopped
T02 >> 1463078389.42061400 redistribute (561.30250s) started
T02 << 1463078391.04184389 redistribute (562.92373s) stopped
T02 << 1463078391.04318309 van der Waals (5531.49276s) stopped
T02 << 1463078391.46072602 XC 3D grid (5717.46990s) stopped
T02 >> 1463078391.46077704 Poisson (1108.32576s) started
T02 << 1463078397.22001195 Poisson (1114.08500s) stopped
T02 >> 1463078397.22008491 Hartree integrate/restrict (77.07103s) started
T02 << 1463078397.26148295 Hartree integrate/restrict (77.11243s) stopped
T02 >> 1463078397.26153302 Hartree integrate/restrict (77.11246s) started
T02 << 1463078397.57723999 Hartree integrate/restrict (77.42817s) stopped
T02 >> 1463078397.57733893 Atomic (1732.72312s) started
T02 >> 1463078397.58032894 XC Correction (0.00734s) started
T02 << 1463078397.58034706 XC Correction (0.00736s) stopped
T02 << 1463078409.35089707 Atomic (1744.49668s) stopped
T02 >> 1463078409.35104799 Communicate (1211.10366s) started
T02 << 1463078417.32777500 Communicate (1219.08039s) stopped
T02 << 1463078417.32780504 Hamiltonian (9877.72586s) stopped
T02 >> 1463078417.32783008 LCAO eigensolver (16993.37617s) started
T02 >> 1463078417.32784295 Potential matrix (363.04572s) started
T02 << 1463078418.77731109 Potential matrix (364.49518s) stopped
T02 >> 1463078418.77741289 DistributedAtomicCorrection (192.60441s) started
T02 << 1463078419.58137703 DistributedAtomicCorrection (193.40838s) stopped
T02 >> 1463078419.58142996 Distribute overlap matrix (1736.68628s) started
T02 >> 1463078419.58148289 blocked summation (1240.65979s) started
T02 << 1463078424.85633707 blocked summation (1245.93465s) stopped
T02 >> 1463078424.86556506 Scalapack redistribute (493.58297s) started
T02 << 1463078426.85269904 Scalapack redistribute (495.57010s) stopped
T02 << 1463078426.85278702 Distribute overlap matrix (1743.95764s) stopped
T02 >> 1463078426.85730696 Blacs Orbital Layouts (14005.25182s) started
T02 >> 1463078426.86558890 General diagonalize (13926.71456s) started
T02 << 1463078481.41097498 General diagonalize (13981.25994s) stopped
T02 >> 1463078481.41102695 Redistribute coefs (1.16077s) started
T02 << 1463078481.41671491 Redistribute coefs (1.16646s) stopped
T02 >> 1463078481.41676903 Send coefs to domains (75.20655s) started
T02 << 1463078481.51942801 Send coefs to domains (75.30921s) stopped
T02 << 1463078481.51989102 Blacs Orbital Layouts (14059.91441s) stopped
T02 >> 1463078481.51992202 Calculate projections (694.57770s) started
T02 << 1463078484.30985594 Calculate projections (697.36764s) stopped
T02 << 1463078484.31021404 LCAO eigensolver (17060.35855s) stopped
T02 >> 1463078485.49703598 Density (3872.29213s) started
T02 >> 1463078485.49705291 Pseudo density (3197.67259s) started
T02 >> 1463078485.49952507 Calculate density matrix (2917.96101s) started
T02 << 1463078499.78379703 Calculate density matrix (2932.24528s) stopped
T02 >> 1463078499.78386593 Construct density (275.56442s) started
T02 << 1463078501.11555600 Construct density (276.89611s) stopped
T02 >> 1463078501.12911892 Symmetrize density (0.01727s) started
T02 << 1463078501.12918806 Symmetrize density (0.01733s) stopped
T02 << 1463078501.13117695 Pseudo density (3213.30671s) stopped
T02 >> 1463078501.13124609 Atomic density matrices (592.21125s) started
T02 << 1463078504.00670695 Atomic density matrices (595.08671s) stopped
T02 >> 1463078504.00674605 Multipole moments (2.18784s) started
T02 << 1463078504.01975203 Multipole moments (2.20085s) stopped
T02 >> 1463078504.01977706 Normalize (1.32320s) started
T02 << 1463078504.02610302 Normalize (1.32953s) stopped
T02 >> 1463078504.02615404 Mix (78.88150s) started
T02 << 1463078504.40037704 Mix (79.25573s) stopped
T02 << 1463078504.40043092 Density (3891.19552s) stopped
T02 >> 1463078504.40045595 Hamiltonian (9877.72588s) started
T02 >> 1463078504.40047002 vbar (5.10923s) started
T02 << 1463078504.41891289 vbar (5.12767s) stopped
T02 >> 1463078504.41901207 XC 3D grid (5717.46994s) started
T02 >> 1463078504.90613794 van der Waals (5531.49284s) started
T02 >> 1463078505.01380491 semilocal (1113.70326s) started
T02 << 1463078510.39554811 semilocal (1119.08500s) stopped
T02 >> 1463078510.46370411 redistribute (562.92377s) started
T02 << 1463078511.45394301 redistribute (563.91401s) stopped
T02 >> 1463078511.45398498 libvdwxc nonlocal (3818.38254s) started
T02 << 1463078530.25210309 libvdwxc nonlocal (3837.18066s) stopped
T02 >> 1463078530.25216007 redistribute (563.91404s) started
T02 << 1463078532.13909793 redistribute (565.80098s) stopped
T02 << 1463078532.14109397 van der Waals (5558.72779s) stopped
T02 << 1463078532.55155396 XC 3D grid (5745.60248s) stopped
T02 >> 1463078532.55159593 Poisson (1114.08505s) started
T02 << 1463078536.97769189 Poisson (1118.51114s) stopped
T02 >> 1463078536.97778201 Hartree integrate/restrict (77.42822s) started
T02 << 1463078537.01470900 Hartree integrate/restrict (77.46515s) stopped
T02 >> 1463078537.01477003 Hartree integrate/restrict (77.46519s) started
T02 << 1463078537.35417891 Hartree integrate/restrict (77.80460s) stopped
T02 >> 1463078537.35425305 Atomic (1744.49670s) started
T02 >> 1463078537.35698009 XC Correction (0.00737s) started
T02 << 1463078537.35700607 XC Correction (0.00740s) stopped
T02 << 1463078549.01693702 Atomic (1756.15939s) stopped
T02 >> 1463078549.01704907 Communicate (1219.08041s) started
T02 << 1463078556.99362898 Communicate (1227.05699s) stopped
T02 << 1463078556.99366689 Hamiltonian (9930.31909s) stopped
T02 >> 1463078556.99369097 LCAO eigensolver (17060.35857s) started
T02 >> 1463078556.99370408 Potential matrix (364.49524s) started
T02 << 1463078558.43855500 Potential matrix (365.94009s) stopped
T02 >> 1463078558.43863010 DistributedAtomicCorrection (193.40842s) started
T02 << 1463078559.24084401 DistributedAtomicCorrection (194.21064s) stopped
T02 >> 1463078559.24094105 Distribute overlap matrix (1743.95765s) started
T02 >> 1463078559.24096489 blocked summation (1245.93468s) started
T02 << 1463078564.48624802 blocked summation (1251.17997s) stopped
T02 >> 1463078564.49542689 Scalapack redistribute (495.57015s) started
T02 << 1463078566.51720810 Scalapack redistribute (497.59193s) stopped
T02 << 1463078566.51727200 Distribute overlap matrix (1751.23398s) stopped
T02 >> 1463078566.52165198 Blacs Orbital Layouts (14059.91442s) started
T02 >> 1463078566.52987003 General diagonalize (13981.25998s) started
T02 << 1463078623.30384707 General diagonalize (14038.03396s) stopped
T02 >> 1463078623.30389094 Redistribute coefs (1.16650s) started
T02 << 1463078623.30860209 Redistribute coefs (1.17121s) stopped
T02 >> 1463078623.30864406 Send coefs to domains (75.30925s) started
T02 << 1463078623.44548202 Send coefs to domains (75.44609s) stopped
T02 << 1463078623.44589806 Blacs Orbital Layouts (14116.83867s) stopped
T02 >> 1463078623.44593191 Calculate projections (697.36770s) started
T02 << 1463078626.24955606 Calculate projections (700.17132s) stopped
T02 << 1463078626.24990106 LCAO eigensolver (17129.61478s) stopped
T02 >> 1463078627.45126200 Density (3891.19553s) started
T02 >> 1463078627.45127702 Pseudo density (3213.30677s) started
T02 >> 1463078627.45391297 Calculate density matrix (2932.24533s) started
T02 << 1463078641.58300900 Calculate density matrix (2946.37442s) stopped
T02 >> 1463078641.58309388 Construct density (276.89617s) started
T02 << 1463078642.92569995 Construct density (278.23877s) stopped
T02 >> 1463078642.94198895 Symmetrize density (0.01735s) started
T02 << 1463078642.94204497 Symmetrize density (0.01741s) stopped
T02 << 1463078642.94432402 Pseudo density (3228.79982s) stopped
T02 >> 1463078642.94437909 Atomic density matrices (595.08674s) started
T02 << 1463078645.76435494 Atomic density matrices (597.90672s) stopped
T02 >> 1463078645.76439810 Multipole moments (2.20086s) started
T02 << 1463078645.77732706 Multipole moments (2.21379s) stopped
T02 >> 1463078645.77735090 Normalize (1.32957s) started
T02 << 1463078645.78452611 Normalize (1.33674s) stopped
T02 >> 1463078645.78456497 Mix (79.25578s) started
T02 << 1463078646.16190410 Mix (79.63312s) stopped
T02 << 1463078646.16196108 Density (3909.90623s) stopped
T02 >> 1463078646.16198802 Hamiltonian (9930.31910s) started
T02 >> 1463078646.16200209 vbar (5.12773s) started
T02 << 1463078646.18566298 vbar (5.15139s) stopped
T02 >> 1463078646.18579698 XC 3D grid (5745.60251s) started
T02 >> 1463078646.63671899 van der Waals (5558.72784s) started
T02 >> 1463078646.73873210 semilocal (1119.08510s) started
T02 << 1463078652.24739408 semilocal (1124.59376s) stopped
T02 >> 1463078652.31590104 redistribute (565.80106s) started
T02 << 1463078653.19982195 redistribute (566.68498s) stopped
T02 >> 1463078653.19991112 libvdwxc nonlocal (3837.18070s) started
T02 << 1463078671.24227405 libvdwxc nonlocal (3855.22307s) stopped
T02 >> 1463078671.24235010 redistribute (566.68501s) started
T02 << 1463078673.31380606 redistribute (568.75646s) stopped
T02 << 1463078673.31521511 van der Waals (5585.40634s) stopped
T02 << 1463078673.72763205 XC 3D grid (5773.14435s) stopped
T02 >> 1463078673.72767401 Poisson (1118.51121s) started
T02 << 1463078678.11173606 Poisson (1122.89528s) stopped
T02 >> 1463078678.11183000 Hartree integrate/restrict (77.80463s) started
T02 << 1463078678.14838099 Hartree integrate/restrict (77.84118s) stopped
T02 >> 1463078678.14845800 Hartree integrate/restrict (77.84123s) started
T02 << 1463078678.48040390 Hartree integrate/restrict (78.17317s) stopped
T02 >> 1463078678.48048401 Atomic (1756.15941s) started
T02 >> 1463078678.48301291 XC Correction (0.00741s) started
T02 << 1463078678.48303294 XC Correction (0.00743s) stopped
T02 << 1463078689.64245296 Atomic (1767.32138s) stopped
T02 >> 1463078689.64256096 Communicate (1227.05702s) started
T02 << 1463078697.68440294 Communicate (1235.09886s) stopped
T02 << 1463078697.68444109 Hamiltonian (9981.84155s) stopped
T02 >> 1463078697.68446493 LCAO eigensolver (17129.61480s) started
T02 >> 1463078697.68447804 Potential matrix (365.94013s) started
T02 << 1463078699.12301302 Potential matrix (367.37867s) stopped
T02 >> 1463078699.12308407 DistributedAtomicCorrection (194.21067s) started
T02 << 1463078699.92850208 DistributedAtomicCorrection (195.01609s) stopped
T02 >> 1463078699.92859793 Distribute overlap matrix (1751.23399s) started
T02 >> 1463078699.92862201 blocked summation (1251.18000s) started
T02 << 1463078705.25068688 blocked summation (1256.50206s) stopped
T02 >> 1463078705.26000500 Scalapack redistribute (497.59196s) started
T02 << 1463078707.15249491 Scalapack redistribute (499.48445s) stopped
T02 << 1463078707.15259099 Distribute overlap matrix (1758.45799s) stopped
T02 >> 1463078707.15698195 Blacs Orbital Layouts (14116.83869s) started
T02 >> 1463078707.16536188 General diagonalize (14038.03400s) started
T02 << 1463078763.03599405 General diagonalize (14093.90463s) stopped
T02 >> 1463078763.03603697 Redistribute coefs (1.17124s) started
T02 << 1463078763.04086590 Redistribute coefs (1.17607s) stopped
T02 >> 1463078763.04090595 Send coefs to domains (75.44615s) started
T02 << 1463078763.31442595 Send coefs to domains (75.71967s) stopped
T02 << 1463078763.31476307 Blacs Orbital Layouts (14172.99647s) stopped
T02 >> 1463078763.31479907 Calculate projections (700.17137s) started
T02 << 1463078766.11638594 Calculate projections (702.97296s) stopped
T02 << 1463078766.11673594 LCAO eigensolver (17198.04707s) stopped
T02 >> 1463078767.28919506 Density (3909.90625s) started
T02 >> 1463078767.28921008 Pseudo density (3228.79986s) started
T02 >> 1463078767.29242897 Calculate density matrix (2946.37448s) started
T02 << 1463078781.41011596 Calculate density matrix (2960.49217s) stopped
T02 >> 1463078781.41017103 Construct density (278.23883s) started
T02 << 1463078782.75178504 Construct density (279.58044s) stopped
T02 >> 1463078782.76812601 Symmetrize density (0.01743s) started
T02 << 1463078782.76818109 Symmetrize density (0.01748s) stopped
T02 << 1463078782.77044892 Pseudo density (3244.28110s) stopped
T02 >> 1463078782.77050400 Atomic density matrices (597.90674s) started
T02 << 1463078785.71401191 Atomic density matrices (600.85025s) stopped
T02 >> 1463078785.71405411 Multipole moments (2.21381s) started
T02 << 1463078785.72766995 Multipole moments (2.22743s) stopped
T02 >> 1463078785.72769403 Normalize (1.33677s) started
T02 << 1463078785.73485708 Normalize (1.34393s) stopped
T02 >> 1463078785.73489690 Mix (79.63317s) started
T02 << 1463078786.13442492 Mix (80.03270s) stopped
T02 << 1463078786.13448405 Density (3928.75154s) stopped
T02 >> 1463078786.13451099 Hamiltonian (9981.84156s) started
T02 >> 1463078786.13452506 vbar (5.15147s) started
T02 << 1463078786.15538907 vbar (5.17234s) stopped
T02 >> 1463078786.15548205 XC 3D grid (5773.14438s) started
T02 >> 1463078786.64700294 van der Waals (5585.40638s) started
T02 >> 1463078786.75487494 semilocal (1124.59383s) started
T02 << 1463078792.11047101 semilocal (1129.94943s) stopped
T02 >> 1463078792.17904902 redistribute (568.75651s) started
T02 << 1463078793.19629002 redistribute (569.77375s) stopped
T02 >> 1463078793.19637799 libvdwxc nonlocal (3855.22312s) started
T02 << 1463078811.28868294 libvdwxc nonlocal (3873.31543s) stopped
T02 >> 1463078811.28875494 redistribute (569.77378s) started
T02 << 1463078813.21997690 redistribute (571.70500s) stopped
T02 << 1463078813.22142696 van der Waals (5611.98080s) stopped
T02 << 1463078813.62823200 XC 3D grid (5800.61713s) stopped
T02 >> 1463078813.62829208 Poisson (1122.89535s) started
T02 << 1463078817.96153092 Poisson (1127.22859s) stopped
T02 >> 1463078817.96162796 Hartree integrate/restrict (78.17321s) started
T02 << 1463078817.99830103 Hartree integrate/restrict (78.20988s) stopped
T02 >> 1463078817.99835205 Hartree integrate/restrict (78.20991s) started
T02 << 1463078818.33068299 Hartree integrate/restrict (78.54225s) stopped
T02 >> 1463078818.33075595 Atomic (1767.32141s) started
T02 >> 1463078818.33322597 XC Correction (0.00744s) started
T02 << 1463078818.33324194 XC Correction (0.00746s) stopped
T02 << 1463078829.06431890 Atomic (1778.05497s) stopped
T02 >> 1463078829.06442690 Communicate (1235.09888s) started
T02 << 1463078836.80111599 Communicate (1242.83557s) stopped
T02 << 1463078836.80114698 Hamiltonian (10032.50820s) stopped
T02 >> 1463078836.80116796 LCAO eigensolver (17198.04709s) started
T02 >> 1463078836.80118108 Potential matrix (367.37871s) started
T02 << 1463078838.23768401 Potential matrix (368.81521s) stopped
T02 >> 1463078838.23775411 DistributedAtomicCorrection (195.01613s) started
T02 << 1463078839.04467010 DistributedAtomicCorrection (195.82304s) stopped
T02 >> 1463078839.04475498 Distribute overlap matrix (1758.45800s) started
T02 >> 1463078839.04477811 blocked summation (1256.50209s) started
T02 << 1463078844.29773402 blocked summation (1261.75505s) stopped
T02 >> 1463078844.30700493 Scalapack redistribute (499.48451s) started
T02 << 1463078846.37268209 Scalapack redistribute (501.55019s) stopped
T02 << 1463078846.37274599 Distribute overlap matrix (1765.78599s) stopped
T02 >> 1463078846.37718010 Blacs Orbital Layouts (14172.99649s) started
T02 >> 1463078846.38560891 General diagonalize (14093.90467s) started
T02 << 1463078902.61857700 General diagonalize (14150.13764s) stopped
T02 >> 1463078902.61862397 Redistribute coefs (1.17610s) started
T02 << 1463078902.62326288 Redistribute coefs (1.18074s) stopped
T02 >> 1463078902.62330198 Send coefs to domains (75.71970s) started
T02 << 1463078902.72369003 Send coefs to domains (75.82009s) stopped
T02 << 1463078902.72406507 Blacs Orbital Layouts (14229.34338s) stopped
T02 >> 1463078902.72410798 Calculate projections (702.97301s) started
T02 << 1463078905.52756906 Calculate projections (705.77647s) stopped
T02 << 1463078905.52789998 LCAO eigensolver (17266.77382s) stopped
T02 << 1463078906.69990993 SCF-cycle (31580.08289s) stopped
T02 >> 1463078911.11741900 Force calculation (3949.55003s) started
T02 >> 1463078911.11749411 LCAO forces (3191.28326s) started
T02 >> 1463078911.11786294 Initial (0.00106s) started
T02 << 1463078911.11787391 Initial (0.00107s) stopped
T02 >> 1463078911.12495399 Get density matrix (1705.68556s) started
T02 << 1463078920.29131603 Get density matrix (1714.85193s) stopped
T02 >> 1463078920.29136801 Potential (447.51672s) started
T02 << 1463078929.97933602 Potential (457.20469s) stopped
T02 >> 1463078929.97938800 Get density matrix (1714.85197s) started
T02 << 1463078957.96636295 Get density matrix (1742.83894s) stopped
T02 >> 1463078957.96641994 Prepare TCI loop (112.84109s) started
T02 >> 1463078957.96695089 Get neighbors (99.35677s) started
T02 << 1463078960.02427912 Get neighbors (101.41410s) stopped
T02 >> 1463078960.02466798 broadcast dH (13.43161s) started
T02 << 1463078960.75443912 broadcast dH (14.16138s) stopped
T02 << 1463078960.75447989 Prepare TCI loop (115.62915s) stopped
T02 >> 1463078960.75449896 Not so complicated loop (296.44063s) started
T02 << 1463078966.99347997 Not so complicated loop (302.67961s) stopped
T02 >> 1463078967.11670709 Complicated loop (621.73121s) started
T02 << 1463078980.39931512 Complicated loop (635.01382s) stopped
T02 >> 1463078980.41068006 Wait for sum (0.00500s) started
T02 << 1463078980.41076899 Wait for sum (0.00509s) stopped
T02 << 1463078980.41078401 LCAO forces (3260.57655s) stopped
T02 << 1463078998.32078695 Force calculation (4036.75340s) stopped
T02 >> 1463078998.33881092 Initialization (6060.41160s) started
T02 << 1463078998.33900690 Initialization (6060.41180s) stopped
T02 >> 1463078998.33926010 Initialization (6060.41182s) started
T02 << 1463078998.33940697 Initialization (6060.41196s) stopped
T02 >> 1463078998.33955002 Initialization (6060.41198s) started
T02 << 1463078998.33969903 Initialization (6060.41212s) stopped
T02 >> 1463079018.70113611 Initialization (6060.41214s) started
T02 >> 1463079018.78687096 Basic WFS set positions (5.49657s) started
T02 >> 1463079018.78689504 Redistribute (0.01551s) started
T02 << 1463079018.78703094 Redistribute (0.01564s) stopped
T02 << 1463079018.93167806 Basic WFS set positions (5.64137s) stopped
T02 >> 1463079018.93171501 Basis functions set positions (100.24746s) started
T02 << 1463079021.24827600 Basis functions set positions (102.56402s) stopped
T02 >> 1463079021.25147605 TCI: Calculate S, T, P (927.39302s) started
T02 << 1463079042.62362194 TCI: Calculate S, T, P (948.76517s) stopped
T02 >> 1463079042.62371397 blocked summation (1509.00490s) started
T02 << 1463079082.38692904 blocked summation (1548.76811s) stopped
T02 >> 1463079082.39634895 Scalapack redistribute (210.17885s) started
T02 << 1463079086.77980494 Scalapack redistribute (214.56230s) stopped
T02 >> 1463079086.78091311 blocked summation (1548.76815s) started
T02 << 1463079087.78131795 blocked summation (1549.76855s) stopped
T02 >> 1463079087.79069304 Scalapack redistribute (214.56236s) started
T02 << 1463079088.10898089 Scalapack redistribute (214.88065s) stopped
T02 >> 1463079088.11119604 Redistribute (0.06654s) started
T02 << 1463079088.11193991 Redistribute (0.06728s) stopped
T02 >> 1463079089.87542009 Redistribute (0.06730s) started
T02 << 1463079089.87601590 Redistribute (0.06789s) stopped
T02 >> 1463079089.89012408 LCAO WFS Initialize (3213.09551s) started
T02 >> 1463079089.89018893 Density initialize from wavefunctions (668.04410s) started
T02 >> 1463079089.89595199 Calculate density matrix (459.81093s) started
T02 << 1463079099.75356603 Calculate density matrix (469.66854s) stopped
T02 >> 1463079099.75363207 Construct density (61.52195s) started
T02 << 1463079101.08522010 Construct density (62.85354s) stopped
T02 >> 1463079101.09886289 Symmetrize density (0.00382s) started
T02 << 1463079101.09891796 Symmetrize density (0.00387s) stopped
T02 << 1463079104.36522794 Density initialize from wavefunctions (682.51914s) stopped
T02 >> 1463079104.36548495 Hamiltonian (2544.05986s) started
T02 >> 1463079104.36550403 vbar (1.16551s) started
T02 << 1463079104.38915110 vbar (1.18915s) stopped
T02 >> 1463079104.38930607 XC 3D grid (1301.94640s) started
T02 >> 1463079104.90367198 van der Waals (1260.23232s) started
T02 >> 1463079105.01010895 semilocal (256.41551s) started
T02 << 1463079110.47730088 semilocal (261.88270s) stopped
T02 >> 1463079110.54363394 redistribute (124.62626s) started
T02 << 1463079111.45172191 redistribute (125.53434s) stopped
T02 >> 1463079111.45176411 libvdwxc nonlocal (870.90295s) started
T02 << 1463079130.01523089 libvdwxc nonlocal (889.46641s) stopped
T02 >> 1463079130.01529408 redistribute (125.53438s) started
T02 << 1463079131.93786192 redistribute (127.45694s) stopped
T02 << 1463079131.93895292 van der Waals (1287.26760s) stopped
T02 << 1463079132.36570501 XC 3D grid (1329.92280s) stopped
T02 >> 1463079132.36575389 Poisson (497.08767s) started
T02 << 1463079141.94236803 Poisson (506.66429s) stopped
T02 >> 1463079141.94247198 Hartree integrate/restrict (17.99607s) started
T02 << 1463079141.98582101 Hartree integrate/restrict (18.03942s) stopped
T02 >> 1463079141.98590708 Hartree integrate/restrict (18.03947s) started
T02 << 1463079142.31633997 Hartree integrate/restrict (18.36991s) stopped
T02 >> 1463079142.31642604 Atomic (439.08210s) started
T02 >> 1463079142.32063699 XC Correction (0.00180s) started
T02 << 1463079142.32067108 XC Correction (0.00184s) stopped
T02 << 1463079153.50870395 Atomic (450.27438s) stopped
T02 >> 1463079153.50890899 Communicate (286.74344s) started
T02 << 1463079162.30588007 Communicate (295.54041s) stopped
T02 << 1463079162.30590796 Hamiltonian (2602.00028s) stopped
T02 << 1463079162.30592108 LCAO WFS Initialize (3285.51131s) stopped
T02 << 1463079162.31871510 Initialization (6204.02972s) stopped
T02 >> 1463079162.34839010 SCF-cycle (31580.08292s) started
T02 >> 1463079162.34844494 LCAO eigensolver (17266.77384s) started
T02 >> 1463079162.34845805 Potential matrix (368.81525s) started
T02 << 1463079163.78734589 Potential matrix (370.25414s) stopped
T02 >> 1463079163.78744888 DistributedAtomicCorrection (195.82308s) started
T02 << 1463079164.59953094 DistributedAtomicCorrection (196.63516s) stopped
T02 >> 1463079164.59958410 Distribute overlap matrix (1765.78600s) started
T02 >> 1463079164.59963703 blocked summation (1261.75508s) started
T02 << 1463079170.12811494 blocked summation (1267.28356s) stopped
T02 >> 1463079170.13750792 Scalapack redistribute (501.55022s) started
T02 << 1463079171.75831509 Scalapack redistribute (503.17103s) stopped
T02 << 1463079171.75843692 Distribute overlap matrix (1772.94486s) stopped
T02 >> 1463079171.76339197 Blacs Orbital Layouts (14229.34339s) started
T02 >> 1463079171.77156210 General diagonalize (14150.13768s) started
T02 << 1463079228.84215689 General diagonalize (14207.20827s) stopped
T02 >> 1463079228.84220910 Redistribute coefs (1.18077s) started
T02 << 1463079228.84779501 Redistribute coefs (1.18636s) stopped
T02 >> 1463079228.84784293 Send coefs to domains (75.82012s) started
T02 << 1463079228.94196701 Send coefs to domains (75.91425s) stopped
T02 << 1463079228.94235897 Blacs Orbital Layouts (14286.52236s) stopped
T02 >> 1463079228.94239497 Calculate projections (705.77652s) started
T02 << 1463079231.74200702 Calculate projections (708.57613s) stopped
T02 << 1463079231.74222207 LCAO eigensolver (17336.16762s) stopped
T02 >> 1463079232.95628500 Density (3928.75155s) started
T02 >> 1463079232.95630193 Pseudo density (3244.28114s) started
T02 >> 1463079232.95878506 Calculate density matrix (2960.49221s) started
T02 << 1463079248.00259209 Calculate density matrix (2975.53601s) stopped
T02 >> 1463079248.00267005 Construct density (279.58050s) started
T02 << 1463079249.34489989 Construct density (280.92273s) stopped
T02 >> 1463079249.36119795 Symmetrize density (0.01750s) started
T02 << 1463079249.36126900 Symmetrize density (0.01757s) stopped
T02 << 1463079249.36356401 Pseudo density (3260.68841s) stopped
T02 >> 1463079249.36363006 Atomic density matrices (600.85028s) started
T02 << 1463079252.23833489 Atomic density matrices (603.72498s) stopped
T02 >> 1463079252.23837304 Multipole moments (2.22744s) started
T02 << 1463079252.25207901 Multipole moments (2.24115s) stopped
T02 >> 1463079252.25210500 Normalize (1.34396s) started
T02 << 1463079252.25830102 Normalize (1.35016s) stopped
T02 >> 1463079252.25834894 Mix (80.03276s) started
T02 << 1463079252.64425802 Mix (80.41867s) stopped
T02 << 1463079252.64438605 Density (3948.43965s) stopped
T02 >> 1463079252.64442801 Hamiltonian (10032.50821s) started
T02 >> 1463079252.64444590 vbar (5.17239s) started
T02 << 1463079252.67650008 vbar (5.20444s) stopped
T02 >> 1463079252.67656708 XC 3D grid (5800.61718s) started
T02 >> 1463079253.08646989 van der Waals (5611.98090s) started
T02 >> 1463079253.19484305 semilocal (1129.94952s) started
T02 << 1463079258.56078601 semilocal (1135.31547s) stopped
T02 >> 1463079258.63004088 redistribute (571.70506s) started
T02 << 1463079259.67347693 redistribute (572.74850s) stopped
T02 >> 1463079259.67352796 libvdwxc nonlocal (3873.31548s) started
T02 << 1463079278.87466192 libvdwxc nonlocal (3892.51661s) stopped
T02 >> 1463079278.87471294 redistribute (572.74854s) started
T02 << 1463079280.55638003 redistribute (574.43020s) stopped
T02 << 1463079280.55739403 van der Waals (5639.45182s) stopped
T02 << 1463079280.99025989 XC 3D grid (5828.93087s) stopped
T02 >> 1463079280.99031091 Poisson (1127.22867s) started
T02 << 1463079287.20836210 Poisson (1133.44672s) stopped
T02 >> 1463079287.20845890 Hartree integrate/restrict (78.54228s) started
T02 << 1463079287.25665593 Hartree integrate/restrict (78.59047s) stopped
T02 >> 1463079287.25671101 Hartree integrate/restrict (78.59051s) started
T02 << 1463079287.59192896 Hartree integrate/restrict (78.92573s) stopped
T02 >> 1463079287.59203792 Atomic (1778.05499s) started
T02 >> 1463079287.59602904 XC Correction (0.00747s) started
T02 << 1463079287.59605002 XC Correction (0.00749s) stopped
T02 << 1463079298.74093890 Atomic (1789.20389s) stopped
T02 >> 1463079298.74109006 Communicate (1242.83559s) started
T02 << 1463079307.68755794 Communicate (1251.78206s) stopped
T02 << 1463079307.68758702 Hamiltonian (10087.55137s) stopped
T02 >> 1463079307.68760991 LCAO eigensolver (17336.16764s) started
T02 >> 1463079307.68762302 Potential matrix (370.25420s) started
T02 << 1463079309.13693690 Potential matrix (371.70352s) stopped
T02 >> 1463079309.13703799 DistributedAtomicCorrection (196.63521s) started
T02 << 1463079309.95600009 DistributedAtomicCorrection (197.45417s) stopped
T02 >> 1463079309.95605206 Distribute overlap matrix (1772.94487s) started
T02 >> 1463079309.95610690 blocked summation (1267.28360s) started
T02 << 1463079315.35843301 blocked summation (1272.68593s) stopped
T02 >> 1463079315.36740494 Scalapack redistribute (503.17111s) started
T02 << 1463079317.16475511 Scalapack redistribute (504.96846s) stopped
T02 << 1463079317.16486192 Distribute overlap matrix (1780.15368s) stopped
T02 >> 1463079317.16956997 Blacs Orbital Layouts (14286.52238s) started
T02 >> 1463079317.17790389 General diagonalize (14207.20831s) started
T02 << 1463079376.06218004 General diagonalize (14266.09259s) stopped
T02 >> 1463079376.06223106 Redistribute coefs (1.18639s) started
T02 << 1463079376.06768703 Redistribute coefs (1.19185s) stopped
T02 >> 1463079376.06773496 Send coefs to domains (75.91429s) started
T02 << 1463079376.17802310 Send coefs to domains (76.02458s) stopped
T02 << 1463079376.17848396 Blacs Orbital Layouts (14345.53130s) stopped
T02 >> 1463079376.17851901 Calculate projections (708.57619s) started
T02 << 1463079378.97758198 Calculate projections (711.37526s) stopped
T02 << 1463079378.97779393 LCAO eigensolver (17407.45782s) stopped
T02 >> 1463079380.18913698 Density (3948.43967s) started
T02 >> 1463079380.18915296 Pseudo density (3260.68846s) started
T02 >> 1463079380.19200110 Calculate density matrix (2975.53606s) started
T02 << 1463079394.43058801 Calculate density matrix (2989.77465s) stopped
T02 >> 1463079394.43066406 Construct density (280.92279s) started
T02 << 1463079395.77245593 Construct density (282.26458s) stopped
T02 >> 1463079395.78890896 Symmetrize density (0.01759s) started
T02 << 1463079395.78897691 Symmetrize density (0.01766s) stopped
T02 << 1463079395.79125810 Pseudo density (3276.29056s) stopped
T02 >> 1463079395.79132390 Atomic density matrices (603.72501s) started
T02 << 1463079398.61273003 Atomic density matrices (606.54642s) stopped
T02 >> 1463079398.61276793 Multipole moments (2.24117s) started
T02 << 1463079398.62594295 Multipole moments (2.25434s) stopped
T02 >> 1463079398.62596703 Normalize (1.35019s) started
T02 << 1463079398.63210011 Normalize (1.35632s) stopped
T02 >> 1463079398.63214493 Mix (80.41879s) started
T02 << 1463079399.12549210 Mix (80.91214s) stopped
T02 << 1463079399.12555003 Density (3967.37608s) stopped
T02 >> 1463079399.12557793 Hamiltonian (10087.55138s) started
T02 >> 1463079399.12559509 vbar (5.20448s) started
T02 << 1463079399.14738488 vbar (5.22627s) stopped
T02 >> 1463079399.14748096 XC 3D grid (5828.93091s) started
T02 >> 1463079399.54625010 van der Waals (5639.45185s) started
T02 >> 1463079399.65120292 semilocal (1135.31561s) started
T02 << 1463079405.08053303 semilocal (1140.74494s) stopped
T02 >> 1463079405.15443993 redistribute (574.43029s) started
T02 << 1463079406.15333605 redistribute (575.42919s) stopped
T02 >> 1463079406.15337801 libvdwxc nonlocal (3892.51665s) started
T02 << 1463079424.83206892 libvdwxc nonlocal (3911.19534s) stopped
T02 >> 1463079424.83212805 redistribute (575.42922s) started
T02 << 1463079426.65998793 redistribute (577.25708s) stopped
T02 << 1463079426.66141009 van der Waals (5666.56701s) stopped
T02 << 1463079427.09623194 XC 3D grid (5856.87966s) stopped
T02 >> 1463079427.09627390 Poisson (1133.44679s) started
T02 << 1463079431.66172504 Poisson (1138.01224s) stopped
T02 >> 1463079431.66177607 Hartree integrate/restrict (78.92577s) started
T02 << 1463079431.69920111 Hartree integrate/restrict (78.96320s) stopped
T02 >> 1463079431.69931412 Hartree integrate/restrict (78.96328s) started
T02 << 1463079432.07108498 Hartree integrate/restrict (79.33505s) stopped
T02 >> 1463079432.07115507 Atomic (1789.20392s) started
T02 >> 1463079432.07366395 XC Correction (0.00750s) started
T02 << 1463079432.07368302 XC Correction (0.00752s) stopped
T02 << 1463079443.26846290 Atomic (1800.40123s) stopped
T02 >> 1463079443.26856995 Communicate (1251.78208s) started
T02 << 1463079452.11156702 Communicate (1260.62508s) stopped
T02 << 1463079452.11160398 Hamiltonian (10140.53741s) stopped
T02 >> 1463079452.11162901 LCAO eigensolver (17407.45784s) started
T02 >> 1463079452.11164498 Potential matrix (371.70357s) started
T02 << 1463079453.56750107 Potential matrix (373.15943s) stopped
T02 >> 1463079453.56757092 DistributedAtomicCorrection (197.45421s) started
T02 << 1463079454.38909411 DistributedAtomicCorrection (198.27573s) stopped
T02 >> 1463079454.38917708 Distribute overlap matrix (1780.15369s) started
T02 >> 1463079454.38920212 blocked summation (1272.68596s) started
T02 << 1463079459.82842207 blocked summation (1278.12518s) stopped
T02 >> 1463079459.83746004 Scalapack redistribute (504.96852s) started
T02 << 1463079461.41983294 Scalapack redistribute (506.55089s) stopped
T02 << 1463079461.41990709 Distribute overlap matrix (1787.18442s) stopped
T02 >> 1463079461.42476511 Blacs Orbital Layouts (14345.53132s) started
T02 >> 1463079461.43311501 General diagonalize (14266.09263s) started
T02 << 1463079519.18828893 General diagonalize (14323.84780s) stopped
T02 >> 1463079519.18834209 Redistribute coefs (1.19189s) started
T02 << 1463079519.19357491 Redistribute coefs (1.19712s) stopped
T02 >> 1463079519.19362211 Send coefs to domains (76.02462s) started
T02 << 1463079519.32641697 Send coefs to domains (76.15742s) stopped
T02 << 1463079519.32693911 Blacs Orbital Layouts (14403.43349s) stopped
T02 >> 1463079519.32697105 Calculate projections (711.37532s) started
T02 << 1463079522.12162590 Calculate projections (714.16998s) stopped
T02 << 1463079522.12186193 LCAO eigensolver (17477.46807s) stopped
T02 >> 1463079523.30807400 Density (3967.37610s) started
T02 >> 1463079523.30808997 Pseudo density (3276.29062s) started
T02 >> 1463079523.31104398 Calculate density matrix (2989.77470s) started
T02 << 1463079537.61384511 Calculate density matrix (3004.07750s) stopped
T02 >> 1463079537.61394501 Construct density (282.26464s) started
T02 << 1463079538.94464493 Construct density (283.59534s) stopped
T02 >> 1463079538.96070099 Symmetrize density (0.01768s) started
T02 << 1463079538.96076989 Symmetrize density (0.01775s) stopped
T02 << 1463079538.96303391 Pseudo density (3291.94556s) stopped
T02 >> 1463079538.96310091 Atomic density matrices (606.54645s) started
T02 << 1463079541.82188106 Atomic density matrices (609.40523s) stopped
T02 >> 1463079541.82192707 Multipole moments (2.25436s) started
T02 << 1463079541.83469796 Multipole moments (2.26713s) stopped
T02 >> 1463079541.83472204 Normalize (1.35636s) started
T02 << 1463079541.84218097 Normalize (1.36382s) stopped
T02 >> 1463079541.84223199 Mix (80.91219s) started
T02 << 1463079542.26005602 Mix (81.33002s) stopped
T02 << 1463079542.26014709 Density (3986.32817s) stopped
T02 >> 1463079542.26018596 Hamiltonian (10140.53742s) started
T02 >> 1463079542.26020288 vbar (5.22633s) started
T02 << 1463079542.29117703 vbar (5.25730s) stopped
T02 >> 1463079542.29133797 XC 3D grid (5856.87969s) started
T02 >> 1463079542.71477199 van der Waals (5666.56704s) started
T02 >> 1463079542.82261896 semilocal (1140.74503s) started
T02 << 1463079548.25690293 semilocal (1146.17931s) stopped
T02 >> 1463079548.32429695 redistribute (577.25712s) started
T02 << 1463079549.28263402 redistribute (578.21546s) stopped
T02 >> 1463079549.28276396 libvdwxc nonlocal (3911.19538s) started
T02 << 1463079568.04420495 libvdwxc nonlocal (3929.95682s) stopped
T02 >> 1463079568.04427409 redistribute (578.21550s) started
T02 << 1463079569.61837196 redistribute (579.78959s) stopped
T02 << 1463079569.61975288 van der Waals (5693.47202s) stopped
T02 << 1463079570.03721189 XC 3D grid (5884.62557s) stopped
T02 >> 1463079570.03727007 Poisson (1138.01228s) started
T02 << 1463079574.40780592 Poisson (1142.38281s) stopped
T02 >> 1463079574.40792394 Hartree integrate/restrict (79.33508s) started
T02 << 1463079574.45027804 Hartree integrate/restrict (79.37744s) stopped
T02 >> 1463079574.45042801 Hartree integrate/restrict (79.37754s) started
T02 << 1463079574.77449608 Hartree integrate/restrict (79.70161s) stopped
T02 >> 1463079574.77458906 Atomic (1800.40125s) started
T02 >> 1463079574.77770400 XC Correction (0.00753s) started
T02 << 1463079574.77773309 XC Correction (0.00756s) stopped
T02 << 1463079585.47813702 Atomic (1811.10480s) stopped
T02 >> 1463079585.47827506 Communicate (1260.62510s) started
T02 << 1463079594.42350101 Communicate (1269.57033s) stopped
T02 << 1463079594.42353201 Hamiltonian (10192.70077s) stopped
T02 >> 1463079594.42355490 LCAO eigensolver (17477.46809s) started
T02 >> 1463079594.42356801 Potential matrix (373.15947s) started
T02 << 1463079595.86313701 Potential matrix (374.59904s) stopped
T02 >> 1463079595.86322188 DistributedAtomicCorrection (198.27577s) started
T02 << 1463079596.70443106 DistributedAtomicCorrection (199.11698s) stopped
T02 >> 1463079596.70452809 Distribute overlap matrix (1787.18443s) started
T02 >> 1463079596.70455408 blocked summation (1278.12522s) started
T02 << 1463079602.06673002 blocked summation (1283.48739s) stopped
T02 >> 1463079602.07698488 Scalapack redistribute (506.55094s) started
T02 << 1463079603.82036710 Scalapack redistribute (508.29432s) stopped
T02 << 1463079603.82048011 Distribute overlap matrix (1794.30039s) stopped
T02 >> 1463079603.82493496 Blacs Orbital Layouts (14403.43351s) started
T02 >> 1463079603.83326793 General diagonalize (14323.84785s) started
T02 << 1463079659.06702709 General diagonalize (14379.08161s) stopped
T02 >> 1463079659.06707811 Redistribute coefs (1.19716s) started
T02 << 1463079659.07205009 Redistribute coefs (1.20213s) stopped
T02 >> 1463079659.07209706 Send coefs to domains (76.15750s) started
T02 << 1463079659.23123598 Send coefs to domains (76.31664s) stopped
T02 << 1463079659.23170900 Blacs Orbital Layouts (14458.84029s) stopped
T02 >> 1463079659.23174095 Calculate projections (714.17004s) started
T02 << 1463079662.03279305 Calculate projections (716.97109s) stopped
T02 << 1463079662.03320289 LCAO eigensolver (17545.07774s) stopped
T02 >> 1463079663.21194601 Density (3986.32819s) started
T02 >> 1463079663.21196103 Pseudo density (3291.94561s) started
T02 >> 1463079663.21434689 Calculate density matrix (3004.07757s) started
T02 << 1463079677.50451112 Calculate density matrix (3018.36774s) stopped
T02 >> 1463079677.50456810 Construct density (283.59544s) started
T02 << 1463079678.83940911 Construct density (284.93028s) stopped
T02 >> 1463079678.85395694 Symmetrize density (0.01776s) started
T02 << 1463079678.85401201 Symmetrize density (0.01782s) stopped
T02 << 1463079678.85596204 Pseudo density (3307.58962s) stopped
T02 >> 1463079678.85601592 Atomic density matrices (609.40526s) started
T02 << 1463079681.77579308 Atomic density matrices (612.32504s) stopped
T02 >> 1463079681.77583504 Multipole moments (2.26714s) started
T02 << 1463079681.78933501 Multipole moments (2.28064s) stopped
T02 >> 1463079681.78935909 Normalize (1.36385s) started
T02 << 1463079681.79521203 Normalize (1.36971s) stopped
T02 >> 1463079681.79525805 Mix (81.33011s) started
T02 << 1463079682.17309093 Mix (81.70794s) stopped
T02 << 1463079682.17315102 Density (4005.28939s) stopped
T02 >> 1463079682.17318201 Hamiltonian (10192.70078s) started
T02 >> 1463079682.17319798 vbar (5.25740s) started
T02 << 1463079682.19693089 vbar (5.28113s) stopped
T02 >> 1463079682.19700789 XC 3D grid (5884.62561s) started
T02 >> 1463079682.65287805 van der Waals (5693.47207s) started
T02 >> 1463079682.75690198 semilocal (1146.17940s) started
T02 << 1463079688.16189098 semilocal (1151.58439s) stopped
T02 >> 1463079688.23729491 redistribute (579.78965s) started
T02 << 1463079689.23308396 redistribute (580.78544s) stopped
T02 >> 1463079689.23326612 libvdwxc nonlocal (3929.95687s) started
T02 << 1463079707.55688810 libvdwxc nonlocal (3948.28049s) stopped
T02 >> 1463079707.55696011 redistribute (580.78547s) started
T02 << 1463079709.47496796 redistribute (582.70348s) stopped
T02 << 1463079709.47645497 van der Waals (5720.29565s) stopped
T02 << 1463079709.88826108 XC 3D grid (5912.31687s) stopped
T02 >> 1463079709.88830209 Poisson (1142.38290s) started
T02 << 1463079714.27910709 Poisson (1146.77371s) stopped
T02 >> 1463079714.27919602 Hartree integrate/restrict (79.70165s) started
T02 << 1463079714.31571293 Hartree integrate/restrict (79.73816s) stopped
T02 >> 1463079714.31583190 Hartree integrate/restrict (79.73825s) started
T02 << 1463079714.64689898 Hartree integrate/restrict (80.06931s) stopped
T02 >> 1463079714.64702606 Atomic (1811.10483s) started
T02 >> 1463079714.64971089 XC Correction (0.00758s) started
T02 << 1463079714.64972901 XC Correction (0.00759s) stopped
T02 << 1463079724.90247107 Atomic (1821.36027s) stopped
T02 >> 1463079724.90258098 Communicate (1269.57035s) started
T02 << 1463079733.45405293 Communicate (1278.12182s) stopped
T02 << 1463079733.45408702 Hamiltonian (10243.98169s) stopped
T02 >> 1463079733.45411110 LCAO eigensolver (17545.07776s) started
T02 >> 1463079733.45412302 Potential matrix (374.59908s) started
T02 << 1463079734.88925409 Potential matrix (376.03422s) stopped
T02 >> 1463079734.88932300 DistributedAtomicCorrection (199.11702s) started
T02 << 1463079735.71685791 DistributedAtomicCorrection (199.94456s) stopped
T02 >> 1463079735.71693897 Distribute overlap matrix (1794.30040s) started
T02 >> 1463079735.71696305 blocked summation (1283.48743s) started
T02 << 1463079741.09834194 blocked summation (1288.86881s) stopped
T02 >> 1463079741.10804796 Scalapack redistribute (508.29439s) started
T02 << 1463079742.77361488 Scalapack redistribute (509.95995s) stopped
T02 << 1463079742.77367902 Distribute overlap matrix (1801.35714s) stopped
T02 >> 1463079742.77844906 Blacs Orbital Layouts (14458.84031s) started
T02 >> 1463079742.78663111 General diagonalize (14379.08165s) started
T02 << 1463079801.14630294 General diagonalize (14437.44132s) stopped
T02 >> 1463079801.14635396 Redistribute coefs (1.20216s) started
T02 << 1463079801.15188003 Redistribute coefs (1.20769s) stopped
T02 >> 1463079801.15192795 Send coefs to domains (76.31669s) started
T02 << 1463079801.45644498 Send coefs to domains (76.62121s) stopped
T02 << 1463079801.45697498 Blacs Orbital Layouts (14517.51883s) stopped
T02 >> 1463079801.45705700 Calculate projections (716.97114s) started
T02 << 1463079804.25568104 Calculate projections (719.76977s) stopped
T02 << 1463079804.25611091 LCAO eigensolver (17615.87976s) stopped
T02 << 1463079805.46350098 SCF-cycle (32223.19803s) stopped
T02 >> 1463079809.78823495 Force calculation (4036.75343s) started
T02 >> 1463079809.78833890 LCAO forces (3260.57656s) started
T02 >> 1463079809.78871894 Initial (0.00110s) started
T02 << 1463079809.78873110 Initial (0.00111s) stopped
T02 >> 1463079809.79561090 Get density matrix (1742.83898s) started
T02 << 1463079818.98493195 Get density matrix (1752.02830s) stopped
T02 >> 1463079818.98499894 Potential (457.20473s) started
T02 << 1463079828.76206899 Potential (466.98180s) stopped
T02 >> 1463079828.76213789 Get density matrix (1752.02835s) started
T02 << 1463079856.54765701 Get density matrix (1779.81387s) stopped
T02 >> 1463079856.54772496 Prepare TCI loop (115.62916s) started
T02 >> 1463079856.54835105 Get neighbors (101.41415s) started
T02 << 1463079858.91606092 Get neighbors (103.78186s) stopped
T02 >> 1463079858.91631889 broadcast dH (14.16141s) started
T02 << 1463079859.17610192 broadcast dH (14.42119s) stopped
T02 << 1463079859.17614603 Prepare TCI loop (118.25758s) stopped
T02 >> 1463079859.17616510 Not so complicated loop (302.67965s) started
T02 << 1463079865.83485603 Not so complicated loop (309.33834s) stopped
T02 >> 1463079865.98425889 Complicated loop (635.01385s) started
T02 << 1463079879.89320397 Complicated loop (648.92280s) stopped
T02 >> 1463079879.90333700 Wait for sum (0.00510s) started
T02 << 1463079879.90342808 Wait for sum (0.00519s) stopped
T02 << 1463079879.90344191 LCAO forces (3330.69166s) stopped
T02 << 1463079895.72745299 Force calculation (4122.69264s) stopped
T02 >> 1463079895.74670792 Initialization (6204.02974s) started
T02 << 1463079895.74692392 Initialization (6204.02996s) stopped
T02 >> 1463079895.74727702 Initialization (6204.02997s) started
T02 << 1463079895.74742293 Initialization (6204.03012s) stopped
T02 >> 1463079895.74756789 Initialization (6204.03013s) started
T02 << 1463079895.74771595 Initialization (6204.03028s) stopped
T02 >> 1463079916.10189509 Initialization (6204.03030s) started
T02 >> 1463079916.19510698 Basic WFS set positions (5.64140s) started
T02 >> 1463079916.19513392 Redistribute (0.01566s) started
T02 << 1463079916.19527102 Redistribute (0.01579s) stopped
T02 << 1463079916.34291291 Basic WFS set positions (5.78920s) stopped
T02 >> 1463079916.34295607 Basis functions set positions (102.56405s) started
T02 << 1463079918.57854891 Basis functions set positions (104.79964s) stopped
T02 >> 1463079918.58245802 TCI: Calculate S, T, P (948.76520s) started
T02 << 1463079940.25008798 TCI: Calculate S, T, P (970.43283s) stopped
T02 >> 1463079940.25021100 blocked summation (1549.76859s) started
T02 << 1463079983.08855700 blocked summation (1592.60693s) stopped
T02 >> 1463079983.09757090 Scalapack redistribute (214.88068s) started
T02 << 1463079984.35924411 Scalapack redistribute (216.14236s) stopped
T02 >> 1463079984.36029601 blocked summation (1592.60700s) started
T02 << 1463079985.35062909 blocked summation (1593.59733s) stopped
T02 >> 1463079985.35969591 Scalapack redistribute (216.14243s) started
T02 << 1463079985.64613509 Scalapack redistribute (216.42887s) stopped
T02 >> 1463079985.64870906 Redistribute (0.06791s) started
T02 << 1463079985.64949989 Redistribute (0.06870s) stopped
T02 >> 1463079987.51615810 Redistribute (0.06872s) started
T02 << 1463079987.51684809 Redistribute (0.06941s) stopped
T02 >> 1463079987.54175806 LCAO WFS Initialize (3285.51132s) started
T02 >> 1463079987.54183507 Density initialize from wavefunctions (682.51918s) started
T02 >> 1463079987.54593897 Calculate density matrix (469.66859s) started
T02 << 1463079997.39892006 Calculate density matrix (479.52157s) stopped
T02 >> 1463079997.39898610 Construct density (62.85359s) started
T02 << 1463079998.73824191 Construct density (64.19284s) stopped
T02 >> 1463079998.75267196 Symmetrize density (0.00389s) started
T02 << 1463079998.75274110 Symmetrize density (0.00396s) stopped
T02 << 1463080001.92757797 Density initialize from wavefunctions (696.90493s) stopped
T02 >> 1463080001.92792296 Hamiltonian (2602.00029s) started
T02 >> 1463080001.92794204 vbar (1.18924s) started
T02 << 1463080001.94804692 vbar (1.20935s) stopped
T02 >> 1463080001.94816303 XC 3D grid (1329.92284s) started
T02 >> 1463080002.44876099 van der Waals (1287.26764s) started
T02 >> 1463080002.55584097 semilocal (261.88276s) started
T02 << 1463080008.05146694 semilocal (267.37839s) stopped
T02 >> 1463080008.12367702 redistribute (127.45700s) started
T02 << 1463080009.01273894 redistribute (128.34606s) stopped
T02 >> 1463080009.01279092 libvdwxc nonlocal (889.46646s) started
T02 << 1463080028.31186700 libvdwxc nonlocal (908.76554s) stopped
T02 >> 1463080028.31192994 redistribute (128.34610s) started
T02 << 1463080030.06900501 redistribute (130.10317s) stopped
T02 << 1463080030.07045293 van der Waals (1314.88934s) stopped
T02 << 1463080030.48171306 XC 3D grid (1358.45639s) stopped
T02 >> 1463080030.48176193 Poisson (506.66436s) started
T02 << 1463080040.03126502 Poisson (516.21386s) stopped
T02 >> 1463080040.03132701 Hartree integrate/restrict (18.36994s) started
T02 << 1463080040.08522296 Hartree integrate/restrict (18.42384s) stopped
T02 >> 1463080040.08529997 Hartree integrate/restrict (18.42389s) started
T02 << 1463080040.41591597 Hartree integrate/restrict (18.75450s) stopped
T02 >> 1463080040.41600704 Atomic (450.27440s) started
T02 >> 1463080040.42009711 XC Correction (0.00185s) started
T02 << 1463080040.42012811 XC Correction (0.00188s) stopped
T02 << 1463080051.68036389 Atomic (461.53876s) stopped
T02 >> 1463080051.68056893 Communicate (295.54043s) started
T02 << 1463080060.03542995 Communicate (303.89529s) stopped
T02 << 1463080060.03547406 Hamiltonian (2660.10785s) stopped
T02 << 1463080060.03548908 LCAO WFS Initialize (3358.00505s) stopped
T02 << 1463080060.04855895 Initialization (6347.97697s) stopped
T02 >> 1463080060.07802296 SCF-cycle (32223.19805s) started
T02 >> 1463080060.07807899 LCAO eigensolver (17615.87978s) started
T02 >> 1463080060.07809305 Potential matrix (376.03426s) started
T02 << 1463080061.52449012 Potential matrix (377.48065s) stopped
T02 >> 1463080061.52459311 DistributedAtomicCorrection (199.94460s) started
T02 << 1463080062.32436991 DistributedAtomicCorrection (200.74437s) stopped
T02 >> 1463080062.32442307 Distribute overlap matrix (1801.35715s) started
T02 >> 1463080062.32447696 blocked summation (1288.86884s) started
T02 << 1463080067.74200511 blocked summation (1294.28637s) stopped
T02 >> 1463080067.75144911 Scalapack redistribute (509.95999s) started
T02 << 1463080069.50936294 Scalapack redistribute (511.71790s) stopped
T02 << 1463080069.50943899 Distribute overlap matrix (1808.54217s) stopped
T02 >> 1463080069.51329088 Blacs Orbital Layouts (14517.51889s) started
T02 >> 1463080069.52187300 General diagonalize (14437.44136s) started
T02 << 1463080126.83167195 General diagonalize (14494.75116s) stopped
T02 >> 1463080126.83172393 Redistribute coefs (1.20773s) started
T02 << 1463080126.83677101 Redistribute coefs (1.21277s) stopped
T02 >> 1463080126.83681989 Send coefs to domains (76.62126s) started
T02 << 1463080127.21990299 Send coefs to domains (77.00434s) stopped
T02 << 1463080127.22042990 Blacs Orbital Layouts (14575.22603s) stopped
T02 >> 1463080127.22046804 Calculate projections (719.76983s) started
T02 << 1463080130.00982594 Calculate projections (722.55919s) stopped
T02 << 1463080130.01020598 LCAO eigensolver (17685.81191s) stopped
T02 >> 1463080131.20412207 Density (4005.28941s) started
T02 >> 1463080131.20413899 Pseudo density (3307.58966s) started
T02 >> 1463080131.20661592 Calculate density matrix (3018.36777s) started
T02 << 1463080145.33280706 Calculate density matrix (3032.49397s) stopped
T02 >> 1463080145.33291507 Construct density (284.93033s) started
T02 << 1463080146.66637707 Construct density (286.26379s) stopped
T02 >> 1463080146.68251705 Symmetrize density (0.01784s) started
T02 << 1463080146.68258691 Symmetrize density (0.01791s) stopped
T02 << 1463080146.68452311 Pseudo density (3323.07004s) stopped
T02 >> 1463080146.68458796 Atomic density matrices (612.32506s) started
T02 << 1463080149.54814911 Atomic density matrices (615.18862s) stopped
T02 >> 1463080149.54818702 Multipole moments (2.28066s) started
T02 << 1463080149.56085896 Multipole moments (2.29333s) stopped
T02 >> 1463080149.56088400 Normalize (1.36974s) started
T02 << 1463080149.56675506 Normalize (1.37561s) stopped
T02 >> 1463080149.56681490 Mix (81.70800s) started
T02 << 1463080150.00913191 Mix (82.15032s) stopped
T02 << 1463080150.00918198 Density (4024.09447s) stopped
T02 >> 1463080150.00920701 Hamiltonian (10243.98170s) started
T02 >> 1463080150.00921988 vbar (5.28117s) started
T02 << 1463080150.02533102 vbar (5.29728s) stopped
T02 >> 1463080150.02541804 XC 3D grid (5912.31690s) started
T02 >> 1463080150.48084688 van der Waals (5720.29569s) started
T02 >> 1463080150.58806896 semilocal (1151.58446s) started
T02 << 1463080156.08003902 semilocal (1157.07643s) stopped
T02 >> 1463080156.14763904 redistribute (582.70353s) started
T02 << 1463080157.04842210 redistribute (583.60431s) stopped
T02 >> 1463080157.04846501 libvdwxc nonlocal (3948.28054s) started
T02 << 1463080175.44646907 libvdwxc nonlocal (3966.67855s) stopped
T02 >> 1463080175.44652200 redistribute (583.60435s) started
T02 << 1463080177.39394808 redistribute (585.55177s) stopped
T02 << 1463080177.39513397 van der Waals (5747.20997s) stopped
T02 << 1463080177.81189394 XC 3D grid (5940.10337s) stopped
T02 >> 1463080177.81193495 Poisson (1146.77378s) started
T02 << 1463080182.19588590 Poisson (1151.15773s) stopped
T02 >> 1463080182.19603109 Hartree integrate/restrict (80.06938s) started
T02 << 1463080182.23722100 Hartree integrate/restrict (80.11057s) stopped
T02 >> 1463080182.23729706 Hartree integrate/restrict (80.11062s) started
T02 << 1463080182.57067204 Hartree integrate/restrict (80.44400s) stopped
T02 >> 1463080182.57082510 Atomic (1821.36030s) started
T02 >> 1463080182.57490206 XC Correction (0.00761s) started
T02 << 1463080182.57493210 XC Correction (0.00764s) stopped
T02 << 1463080193.84298491 Atomic (1832.63246s) stopped
T02 >> 1463080193.84313798 Communicate (1278.12184s) started
T02 << 1463080202.20057511 Communicate (1286.47928s) stopped
T02 << 1463080202.20061707 Hamiltonian (10296.17311s) stopped
T02 >> 1463080202.20064402 LCAO eigensolver (17685.81193s) started
T02 >> 1463080202.20066094 Potential matrix (377.48071s) started
T02 << 1463080203.64332104 Potential matrix (378.92337s) stopped
T02 >> 1463080203.64342189 DistributedAtomicCorrection (200.74442s) started
T02 << 1463080204.44418907 DistributedAtomicCorrection (201.54518s) stopped
T02 >> 1463080204.44424391 Distribute overlap matrix (1808.54218s) started
T02 >> 1463080204.44429898 blocked summation (1294.28641s) started
T02 << 1463080209.89968109 blocked summation (1299.74179s) stopped
T02 >> 1463080209.90947700 Scalapack redistribute (511.71796s) started
T02 << 1463080211.70439696 Scalapack redistribute (513.51288s) stopped
T02 << 1463080211.70451593 Distribute overlap matrix (1815.80245s) stopped
T02 >> 1463080211.70833492 Blacs Orbital Layouts (14575.22605s) started
T02 >> 1463080211.71659088 General diagonalize (14494.75120s) started
T02 << 1463080267.38076496 General diagonalize (14550.41537s) stopped
T02 >> 1463080267.38081789 Redistribute coefs (1.21281s) started
T02 << 1463080267.38599992 Redistribute coefs (1.21800s) stopped
T02 >> 1463080267.38605690 Send coefs to domains (77.00443s) started
T02 << 1463080267.49050403 Send coefs to domains (77.10888s) stopped
T02 << 1463080267.49104905 Blacs Orbital Layouts (14631.00876s) stopped
T02 >> 1463080267.49109292 Calculate projections (722.55925s) started
T02 << 1463080270.27973390 Calculate projections (725.34789s) stopped
T02 << 1463080270.28011894 LCAO eigensolver (17753.89140s) stopped
T02 >> 1463080271.47601295 Density (4024.09448s) started
T02 >> 1463080271.47602892 Pseudo density (3323.07009s) started
T02 >> 1463080271.47846293 Calculate density matrix (3032.49404s) started
T02 << 1463080285.65520310 Calculate density matrix (3046.67078s) stopped
T02 >> 1463080285.65530491 Construct density (286.26386s) started
T02 << 1463080286.97956896 Construct density (287.58812s) stopped
T02 >> 1463080286.99529791 Symmetrize density (0.01795s) started
T02 << 1463080286.99536610 Symmetrize density (0.01802s) stopped
T02 << 1463080286.99725890 Pseudo density (3338.59132s) stopped
T02 >> 1463080286.99732709 Atomic density matrices (615.18865s) started
T02 << 1463080289.95351195 Atomic density matrices (618.14483s) stopped
T02 >> 1463080289.95354891 Multipole moments (2.29335s) started
T02 << 1463080289.96641707 Multipole moments (2.30622s) stopped
T02 >> 1463080289.96644211 Normalize (1.37565s) started
T02 << 1463080289.97249007 Normalize (1.38170s) stopped
T02 >> 1463080289.97262096 Mix (82.15037s) started
T02 << 1463080290.39877510 Mix (82.57652s) stopped
T02 << 1463080290.39882588 Density (4043.01729s) stopped
T02 >> 1463080290.39885402 Hamiltonian (10296.17312s) started
T02 >> 1463080290.39886904 vbar (5.29733s) started
T02 << 1463080290.42432189 vbar (5.32278s) stopped
T02 >> 1463080290.42445588 XC 3D grid (5940.10340s) started
T02 >> 1463080290.82529593 van der Waals (5747.21001s) started
T02 >> 1463080290.93355989 semilocal (1157.07650s) started
T02 << 1463080296.41069007 semilocal (1162.55363s) stopped
T02 >> 1463080296.48250604 redistribute (585.55181s) started
T02 << 1463080297.38797307 redistribute (586.45728s) stopped
T02 >> 1463080297.38802195 libvdwxc nonlocal (3966.67859s) started
T02 << 1463080316.41672206 libvdwxc nonlocal (3985.70729s) stopped
T02 >> 1463080316.41677189 redistribute (586.45731s) started
T02 << 1463080318.13614511 redistribute (588.17669s) stopped
T02 << 1463080318.13770700 van der Waals (5774.52242s) stopped
T02 << 1463080318.55298805 XC 3D grid (5968.23194s) stopped
T02 >> 1463080318.55303693 Poisson (1151.15784s) started
T02 << 1463080322.97388601 Poisson (1155.57869s) stopped
T02 >> 1463080322.97401500 Hartree integrate/restrict (80.44407s) started
T02 << 1463080323.01301599 Hartree integrate/restrict (80.48307s) stopped
T02 >> 1463080323.01308990 Hartree integrate/restrict (80.48312s) started
T02 << 1463080323.37390804 Hartree integrate/restrict (80.84394s) stopped
T02 >> 1463080323.37399101 Atomic (1832.63248s) started
T02 >> 1463080323.37695789 XC Correction (0.00765s) started
T02 << 1463080323.37697792 XC Correction (0.00767s) stopped
T02 << 1463080334.63856602 Atomic (1843.89706s) stopped
T02 >> 1463080334.63870311 Communicate (1286.47931s) started
T02 << 1463080342.96505594 Communicate (1294.80566s) stopped
T02 << 1463080342.96508408 Hamiltonian (10348.73935s) stopped
T02 >> 1463080342.96510911 LCAO eigensolver (17753.89142s) started
T02 >> 1463080342.96512198 Potential matrix (378.92343s) started
T02 << 1463080344.40739012 Potential matrix (380.36570s) stopped
T02 >> 1463080344.40749002 DistributedAtomicCorrection (201.54523s) started
T02 << 1463080345.20261407 DistributedAtomicCorrection (202.34035s) stopped
T02 >> 1463080345.20274091 Distribute overlap matrix (1815.80247s) started
T02 >> 1463080345.20276809 blocked summation (1299.74183s) started
T02 << 1463080350.69201398 blocked summation (1305.23107s) stopped
T02 >> 1463080350.70151091 Scalapack redistribute (513.51293s) started
T02 << 1463080352.55721998 Scalapack redistribute (515.36864s) stopped
T02 << 1463080352.55733609 Distribute overlap matrix (1823.15706s) stopped
T02 >> 1463080352.56109595 Blacs Orbital Layouts (14631.00879s) started
T02 >> 1463080352.56965208 General diagonalize (14550.41542s) started
T02 << 1463080409.33529305 General diagonalize (14607.18106s) stopped
T02 >> 1463080409.33534503 Redistribute coefs (1.21804s) started
T02 << 1463080409.34039211 Redistribute coefs (1.22309s) stopped
T02 >> 1463080409.34044003 Send coefs to domains (77.10897s) started
T02 << 1463080409.44725299 Send coefs to domains (77.21578s) stopped
T02 << 1463080409.44771504 Blacs Orbital Layouts (14687.89541s) stopped
T02 >> 1463080409.44774795 Calculate projections (725.34795s) started
T02 << 1463080412.23881507 Calculate projections (728.13902s) stopped
T02 << 1463080412.23920298 LCAO eigensolver (17823.16552s) stopped
T02 >> 1463080413.44716001 Density (4043.01731s) started
T02 >> 1463080413.44717503 Pseudo density (3338.59138s) started
T02 >> 1463080413.44967890 Calculate density matrix (3046.67085s) started
T02 << 1463080427.63462710 Calculate density matrix (3060.85580s) stopped
T02 >> 1463080427.63470411 Construct density (287.58818s) started
T02 << 1463080428.96880198 Construct density (288.92228s) stopped
T02 >> 1463080428.98431206 Symmetrize density (0.01804s) started
T02 << 1463080428.98438191 Symmetrize density (0.01811s) stopped
T02 << 1463080428.98625207 Pseudo density (3354.13046s) stopped
T02 >> 1463080428.98631692 Atomic density matrices (618.14486s) started
T02 << 1463080431.90316892 Atomic density matrices (621.06172s) stopped
T02 >> 1463080431.90321803 Multipole moments (2.30623s) started
T02 << 1463080431.91621900 Multipole moments (2.31923s) stopped
T02 >> 1463080431.91624308 Normalize (1.38181s) started
T02 << 1463080431.92224598 Normalize (1.38781s) stopped
T02 >> 1463080431.92238402 Mix (82.57657s) started
T02 << 1463080432.50937390 Mix (83.16356s) stopped
T02 << 1463080432.50942302 Density (4062.07957s) stopped
T02 >> 1463080432.50944710 Hamiltonian (10348.73937s) started
T02 >> 1463080432.50946093 vbar (5.32286s) started
T02 << 1463080432.52586007 vbar (5.33926s) stopped
T02 >> 1463080432.52594709 XC 3D grid (5968.23198s) started
T02 >> 1463080432.88845396 van der Waals (5774.52251s) started
T02 >> 1463080432.99393511 semilocal (1162.55372s) started
T02 << 1463080438.43141890 semilocal (1167.99120s) stopped
T02 >> 1463080438.50486708 redistribute (588.17675s) started
T02 << 1463080439.41498494 redistribute (589.08687s) stopped
T02 >> 1463080439.41507697 libvdwxc nonlocal (3985.70732s) started
T02 << 1463080457.52295089 libvdwxc nonlocal (4003.81520s) stopped
T02 >> 1463080457.52302504 redistribute (589.08690s) started
T02 << 1463080459.55999589 redistribute (591.12387s) stopped
T02 << 1463080459.56123590 van der Waals (5801.19529s) stopped
T02 << 1463080459.98072290 XC 3D grid (5995.68675s) stopped
T02 >> 1463080459.98076200 Poisson (1155.57879s) started
T02 << 1463080464.35969305 Poisson (1159.95773s) stopped
T02 >> 1463080464.35981107 Hartree integrate/restrict (80.84398s) started
T02 << 1463080464.40298605 Hartree integrate/restrict (80.88715s) stopped
T02 >> 1463080464.40303493 Hartree integrate/restrict (80.88718s) started
T02 << 1463080464.73060393 Hartree integrate/restrict (81.21475s) stopped
T02 >> 1463080464.73069596 Atomic (1843.89708s) started
T02 >> 1463080464.73379493 XC Correction (0.00769s) started
T02 << 1463080464.73382497 XC Correction (0.00772s) stopped
T02 << 1463080475.72041988 Atomic (1854.88681s) stopped
T02 >> 1463080475.72055697 Communicate (1294.80568s) started
T02 << 1463080483.94159698 Communicate (1303.02672s) stopped
T02 << 1463080483.94163704 Hamiltonian (10400.17156s) stopped
T02 >> 1463080483.94166708 LCAO eigensolver (17823.16553s) started
T02 >> 1463080483.94168091 Potential matrix (380.36576s) started
T02 << 1463080485.37947392 Potential matrix (381.80355s) stopped
T02 >> 1463080485.37955999 DistributedAtomicCorrection (202.34039s) started
T02 << 1463080486.18323994 DistributedAtomicCorrection (203.14407s) stopped
T02 >> 1463080486.18336511 Distribute overlap matrix (1823.15707s) started
T02 >> 1463080486.18339109 blocked summation (1305.23111s) started
T02 << 1463080491.61096001 blocked summation (1310.65868s) stopped
T02 >> 1463080491.62068295 Scalapack redistribute (515.36870s) started
T02 << 1463080493.65775204 Scalapack redistribute (517.40576s) stopped
T02 << 1463080493.65783095 Distribute overlap matrix (1830.63154s) stopped
T02 >> 1463080493.66229892 Blacs Orbital Layouts (14687.89543s) started
T02 >> 1463080493.67068601 General diagonalize (14607.18110s) started
T02 << 1463080549.20246100 General diagonalize (14662.71287s) stopped
T02 >> 1463080549.20250511 Redistribute coefs (1.22313s) started
T02 << 1463080549.20745301 Redistribute coefs (1.22807s) stopped
T02 >> 1463080549.20749307 Send coefs to domains (77.21583s) started
T02 << 1463080549.30596304 Send coefs to domains (77.31430s) stopped
T02 << 1463080549.30650401 Blacs Orbital Layouts (14743.53963s) stopped
T02 >> 1463080549.30653906 Calculate projections (728.13911s) started
T02 << 1463080552.11014700 Calculate projections (730.94272s) stopped
T02 << 1463080552.11036491 LCAO eigensolver (17891.33423s) stopped
T02 >> 1463080553.30022311 Density (4062.07958s) started
T02 >> 1463080553.30023694 Pseudo density (3354.13051s) started
T02 >> 1463080553.30381489 Calculate density matrix (3060.85585s) started
T02 << 1463080567.45687795 Calculate density matrix (3075.00892s) stopped
T02 >> 1463080567.45693302 Construct density (288.92234s) started
T02 << 1463080568.79337907 Construct density (290.25879s) stopped
T02 >> 1463080568.81119490 Symmetrize density (0.01813s) started
T02 << 1463080568.81125093 Symmetrize density (0.01819s) stopped
T02 << 1463080568.81354403 Pseudo density (3369.64382s) stopped
T02 >> 1463080568.81359696 Atomic density matrices (621.06174s) started
T02 << 1463080571.70242906 Atomic density matrices (623.95058s) stopped
T02 >> 1463080571.70247006 Multipole moments (2.31925s) started
T02 << 1463080571.71560097 Multipole moments (2.33238s) stopped
T02 >> 1463080571.71562696 Normalize (1.38792s) started
T02 << 1463080571.72420502 Normalize (1.39649s) stopped
T02 >> 1463080571.72425389 Mix (83.16361s) started
T02 << 1463080572.11191893 Mix (83.55127s) stopped
T02 << 1463080572.11196089 Density (4080.89132s) stopped
T02 >> 1463080572.11198401 Hamiltonian (10400.17157s) started
T02 >> 1463080572.11199808 vbar (5.33931s) started
T02 << 1463080572.12897396 vbar (5.35629s) stopped
T02 >> 1463080572.12906909 XC 3D grid (5995.68678s) started
T02 >> 1463080572.66848493 van der Waals (5801.19534s) started
T02 >> 1463080572.77589989 semilocal (1167.99129s) started
T02 << 1463080578.12064195 semilocal (1173.33603s) stopped
T02 >> 1463080578.19444203 redistribute (591.12392s) started
T02 << 1463080579.21594000 redistribute (592.14542s) stopped
T02 >> 1463080579.21602988 libvdwxc nonlocal (4003.81525s) started
T02 << 1463080597.67147708 libvdwxc nonlocal (4022.27070s) stopped
T02 >> 1463080597.67153597 redistribute (592.14545s) started
T02 << 1463080599.46786499 redistribute (593.94178s) stopped
T02 << 1463080599.46922994 van der Waals (5827.99609s) stopped
T02 << 1463080599.89040589 XC 3D grid (6023.44812s) stopped
T02 >> 1463080599.89044690 Poisson (1159.95782s) started
T02 << 1463080604.27201891 Poisson (1164.33939s) stopped
T02 >> 1463080604.27209306 Hartree integrate/restrict (81.21479s) started
T02 << 1463080604.30761909 Hartree integrate/restrict (81.25032s) stopped
T02 >> 1463080604.30767488 Hartree integrate/restrict (81.25035s) started
T02 << 1463080604.64523911 Hartree integrate/restrict (81.58792s) stopped
T02 >> 1463080604.64531112 Atomic (1854.88683s) started
T02 >> 1463080604.64790893 XC Correction (0.00773s) started
T02 << 1463080604.64793110 XC Correction (0.00775s) stopped
T02 << 1463080615.21541691 Atomic (1865.45694s) stopped
T02 >> 1463080615.21552896 Communicate (1303.02674s) started
T02 << 1463080623.16637206 Communicate (1310.97759s) stopped
T02 << 1463080623.16640091 Hamiltonian (10451.22599s) stopped
T02 >> 1463080623.16642189 LCAO eigensolver (17891.33425s) started
T02 >> 1463080623.16643405 Potential matrix (381.80360s) started
T02 << 1463080624.60984302 Potential matrix (383.24701s) stopped
T02 >> 1463080624.60991001 DistributedAtomicCorrection (203.14412s) started
T02 << 1463080625.41602397 DistributedAtomicCorrection (203.95023s) stopped
T02 >> 1463080625.41612291 Distribute overlap matrix (1830.63155s) started
T02 >> 1463080625.41614604 blocked summation (1310.65872s) started
T02 << 1463080630.79791999 blocked summation (1316.04049s) stopped
T02 >> 1463080630.80712295 Scalapack redistribute (517.40581s) started
T02 << 1463080632.70838094 Scalapack redistribute (519.30707s) stopped
T02 << 1463080632.70845795 Distribute overlap matrix (1837.92389s) stopped
T02 >> 1463080632.71292496 Blacs Orbital Layouts (14743.53965s) started
T02 >> 1463080632.72138309 General diagonalize (14662.71291s) started
T02 << 1463080688.34470105 General diagonalize (14718.33623s) stopped
T02 >> 1463080688.34475398 Redistribute coefs (1.22810s) started
T02 << 1463080688.35042000 Redistribute coefs (1.23377s) stopped
T02 >> 1463080688.35047507 Send coefs to domains (77.31434s) started
T02 << 1463080688.48949003 Send coefs to domains (77.45335s) stopped
T02 << 1463080688.49003696 Blacs Orbital Layouts (14799.31676s) stopped
T02 >> 1463080688.49008703 Calculate projections (730.94277s) started
T02 << 1463080691.28410792 Calculate projections (733.73679s) stopped
T02 << 1463080691.28434491 LCAO eigensolver (17959.45217s) stopped
T02 << 1463080692.47823310 SCF-cycle (32855.59826s) stopped
T02 >> 1463080696.96137810 Force calculation (4122.69267s) started
T02 >> 1463080696.96147799 LCAO forces (3330.69167s) started
T02 >> 1463080696.96185493 Initial (0.00112s) started
T02 << 1463080696.96186709 Initial (0.00113s) stopped
T02 >> 1463080696.96881604 Get density matrix (1779.81391s) started
T02 << 1463080706.15352988 Get density matrix (1788.99862s) stopped
T02 >> 1463080706.15360689 Potential (466.98185s) started
T02 << 1463080715.86452508 Potential (476.69277s) stopped
T02 >> 1463080715.86460090 Get density matrix (1788.99869s) started
T02 << 1463080744.19729304 Get density matrix (1817.33138s) stopped
T02 >> 1463080744.19739294 Prepare TCI loop (118.25759s) started
T02 >> 1463080744.19806290 Get neighbors (103.78190s) started
T02 << 1463080746.56339002 Get neighbors (106.14723s) stopped
T02 >> 1463080746.56366992 broadcast dH (14.42121s) started
T02 << 1463080746.82569599 broadcast dH (14.68324s) stopped
T02 << 1463080746.82574010 Prepare TCI loop (120.88594s) stopped
T02 >> 1463080746.82575893 Not so complicated loop (309.33837s) started
T02 << 1463080753.49029207 Not so complicated loop (316.00291s) stopped
T02 >> 1463080753.64108205 Complicated loop (648.92285s) started
T02 << 1463080767.54432511 Complicated loop (662.82609s) stopped
T02 >> 1463080767.55704904 Wait for sum (0.00521s) started
T02 << 1463080767.55714011 Wait for sum (0.00530s) stopped
T02 << 1463080767.55715394 LCAO forces (3401.28735s) stopped
T02 << 1463080784.46348405 Force calculation (4210.19478s) stopped
T02 >> 1463080784.48311806 Initialization (6347.97699s) started
T02 << 1463080784.48335791 Initialization (6347.97723s) stopped
T02 >> 1463080784.48364806 Initialization (6347.97725s) started
T02 << 1463080784.48380303 Initialization (6347.97740s) stopped
T02 >> 1463080784.48398495 Initialization (6347.97742s) started
T02 << 1463080784.48414493 Initialization (6347.97758s) stopped
T02 >> 1463080804.89702702 Initialization (6347.97759s) started
T02 >> 1463080805.01015711 Basic WFS set positions (5.78923s) started
T02 >> 1463080805.01018190 Redistribute (0.01581s) started
T02 << 1463080805.01031303 Redistribute (0.01594s) stopped
T02 << 1463080805.15953588 Basic WFS set positions (5.93861s) stopped
T02 >> 1463080805.15959096 Basis functions set positions (104.79967s) started
T02 << 1463080807.41324210 Basis functions set positions (107.05332s) stopped
T02 >> 1463080807.41723490 TCI: Calculate S, T, P (970.43287s) started
T02 << 1463080829.26284909 TCI: Calculate S, T, P (992.27848s) stopped
T02 >> 1463080829.26295090 blocked summation (1593.59737s) started
T02 << 1463080868.50450611 blocked summation (1632.83893s) stopped
T02 >> 1463080868.51371503 Scalapack redistribute (216.42893s) started
T02 << 1463080874.79491401 Scalapack redistribute (222.71013s) stopped
T02 >> 1463080874.79592800 blocked summation (1632.83897s) started
T02 << 1463080875.75066805 blocked summation (1633.79371s) stopped
T02 >> 1463080875.75976706 Scalapack redistribute (222.71020s) started
T02 << 1463080876.08812809 Scalapack redistribute (223.03856s) stopped
T02 >> 1463080876.09002090 Redistribute (0.06943s) started
T02 << 1463080876.09082794 Redistribute (0.07024s) stopped
T02 >> 1463080878.00384402 Redistribute (0.07025s) started
T02 << 1463080878.00460911 Redistribute (0.07102s) stopped
T02 >> 1463080878.02482796 LCAO WFS Initialize (3358.00507s) started
T02 >> 1463080878.02487612 Density initialize from wavefunctions (696.90498s) started
T02 >> 1463080878.02940989 Calculate density matrix (479.52161s) started
T02 << 1463080887.86707902 Calculate density matrix (489.35928s) stopped
T02 >> 1463080887.86716700 Construct density (64.19290s) started
T02 << 1463080889.21266007 Construct density (65.53840s) stopped
T02 >> 1463080889.22718811 Symmetrize density (0.00398s) started
T02 << 1463080889.22725701 Symmetrize density (0.00405s) stopped
T02 << 1463080892.41797805 Density initialize from wavefunctions (711.29808s) stopped
T02 >> 1463080892.41828394 Hamiltonian (2660.10786s) started
T02 >> 1463080892.41830206 vbar (1.20941s) started
T02 << 1463080892.44054604 vbar (1.23166s) stopped
T02 >> 1463080892.44067001 XC 3D grid (1358.45643s) started
T02 >> 1463080893.02780008 van der Waals (1314.88941s) started
T02 >> 1463080893.11854601 semilocal (267.37845s) started
T02 << 1463080898.39770103 semilocal (272.65760s) stopped
T02 >> 1463080898.47231293 redistribute (130.10324s) started
T02 << 1463080899.48440599 redistribute (131.11534s) stopped
T02 >> 1463080899.48445892 libvdwxc nonlocal (908.76559s) started
T02 << 1463080918.32487512 libvdwxc nonlocal (927.60600s) stopped
T02 >> 1463080918.32495308 redistribute (131.11538s) started
T02 << 1463080919.96449900 redistribute (132.75492s) stopped
T02 << 1463080919.96632004 van der Waals (1341.82793s) stopped
T02 << 1463080920.39314604 XC 3D grid (1386.40890s) stopped
T02 >> 1463080920.39320302 Poisson (516.21391s) started
T02 << 1463080930.43832803 Poisson (526.25904s) stopped
T02 >> 1463080930.43845606 Hartree integrate/restrict (18.75455s) started
T02 << 1463080930.48101306 Hartree integrate/restrict (18.79710s) stopped
T02 >> 1463080930.48111391 Hartree integrate/restrict (18.79717s) started
T02 << 1463080930.82529402 Hartree integrate/restrict (19.14135s) stopped
T02 >> 1463080930.82540298 Atomic (461.53878s) started
T02 >> 1463080930.82916594 XC Correction (0.00190s) started
T02 << 1463080930.82918596 XC Correction (0.00192s) stopped
T02 << 1463080942.13112211 Atomic (472.84450s) stopped
T02 >> 1463080942.13133407 Communicate (303.89532s) started
T02 << 1463080951.15094805 Communicate (312.91493s) stopped
T02 << 1463080951.15098405 Hamiltonian (2718.84056s) stopped
T02 << 1463080951.15099907 LCAO WFS Initialize (3431.13124s) stopped
T02 << 1463080951.16399503 Initialization (6494.24456s) stopped
T02 >> 1463080951.19343710 SCF-cycle (32855.59828s) started
T02 >> 1463080951.19349194 LCAO eigensolver (17959.45219s) started
T02 >> 1463080951.19350600 Potential matrix (383.24705s) started
T02 << 1463080952.62774706 Potential matrix (384.68129s) stopped
T02 >> 1463080952.62783599 DistributedAtomicCorrection (203.95027s) started
T02 << 1463080953.42956901 DistributedAtomicCorrection (204.75200s) stopped
T02 >> 1463080953.42962289 Distribute overlap matrix (1837.92390s) started
T02 >> 1463080953.42967701 blocked summation (1316.04052s) started
T02 << 1463080958.94728994 blocked summation (1321.55814s) stopped
T02 >> 1463080958.95653296 Scalapack redistribute (519.30712s) started
T02 << 1463080960.67575097 Scalapack redistribute (521.02633s) stopped
T02 << 1463080960.67584896 Distribute overlap matrix (1845.17013s) stopped
T02 >> 1463080960.68039298 Blacs Orbital Layouts (14799.31678s) started
T02 >> 1463080960.68858194 General diagonalize (14718.33627s) started
T02 << 1463081015.81273198 General diagonalize (14773.46042s) stopped
T02 >> 1463081015.81277800 Redistribute coefs (1.23381s) started
T02 << 1463081015.81754708 Redistribute coefs (1.23858s) stopped
T02 >> 1463081015.81758809 Send coefs to domains (77.45344s) started
T02 << 1463081016.44644403 Send coefs to domains (78.08229s) stopped
T02 << 1463081016.44694901 Blacs Orbital Layouts (14855.08334s) stopped
T02 >> 1463081016.44697809 Calculate projections (733.73685s) started
T02 << 1463081019.25157690 Calculate projections (736.54145s) stopped
T02 << 1463081019.25197911 LCAO eigensolver (18027.51068s) stopped
T02 >> 1463081020.41602397 Density (4080.89133s) started
T02 >> 1463081020.41606307 Pseudo density (3369.64386s) started
T02 >> 1463081020.41947389 Calculate density matrix (3075.00896s) started
T02 << 1463081034.51478100 Calculate density matrix (3089.10426s) stopped
T02 >> 1463081034.51483989 Construct density (290.25884s) started
T02 << 1463081035.86014104 Construct density (291.60414s) stopped
T02 >> 1463081035.87718391 Symmetrize density (0.01820s) started
T02 << 1463081035.87724090 Symmetrize density (0.01826s) stopped
T02 << 1463081035.87958288 Pseudo density (3385.10738s) stopped
T02 >> 1463081035.87964606 Atomic density matrices (623.95060s) started
T02 << 1463081038.85142708 Atomic density matrices (626.92238s) stopped
T02 >> 1463081038.85145998 Multipole moments (2.33240s) started
T02 << 1463081038.86557508 Multipole moments (2.34652s) stopped
T02 >> 1463081038.86559892 Normalize (1.39653s) started
T02 << 1463081038.87277389 Normalize (1.40370s) stopped
T02 >> 1463081038.87282991 Mix (83.55131s) started
T02 << 1463081039.21049500 Mix (83.88898s) stopped
T02 << 1463081039.21054292 Density (4099.68585s) stopped
T02 >> 1463081039.21056890 Hamiltonian (10451.22600s) started
T02 >> 1463081039.21058297 vbar (5.35634s) started
T02 << 1463081039.23196101 vbar (5.37771s) stopped
T02 >> 1463081039.23210311 XC 3D grid (6023.44815s) started
T02 >> 1463081039.68831992 van der Waals (5827.99612s) started
T02 >> 1463081039.79096389 semilocal (1173.33611s) started
T02 << 1463081045.18484807 semilocal (1178.72999s) stopped
T02 >> 1463081045.25588107 redistribute (593.94181s) started
T02 << 1463081046.25968790 redistribute (594.94562s) stopped
T02 >> 1463081046.25973201 libvdwxc nonlocal (4022.27074s) started
T02 << 1463081064.82367301 libvdwxc nonlocal (4040.83468s) stopped
T02 >> 1463081064.82374001 redistribute (594.94565s) started
T02 << 1463081066.72567010 redistribute (596.84758s) stopped
T02 << 1463081066.72683692 van der Waals (5855.03464s) stopped
T02 << 1463081067.14858508 XC 3D grid (6051.36463s) stopped
T02 >> 1463081067.14862704 Poisson (1164.33944s) started
T02 << 1463081071.62229204 Poisson (1168.81311s) stopped
T02 >> 1463081071.62235594 Hartree integrate/restrict (81.58795s) started
T02 << 1463081071.67257094 Hartree integrate/restrict (81.63816s) stopped
T02 >> 1463081071.67261696 Hartree integrate/restrict (81.63819s) started
T02 << 1463081071.99922609 Hartree integrate/restrict (81.96480s) stopped
T02 >> 1463081071.99931097 Atomic (1865.45696s) started
T02 >> 1463081072.00260210 XC Correction (0.00777s) started
T02 << 1463081072.00263405 XC Correction (0.00780s) stopped
T02 << 1463081083.26981711 Atomic (1876.72747s) stopped
T02 >> 1463081083.26997209 Communicate (1310.97761s) started
T02 << 1463081092.32488108 Communicate (1320.03251s) stopped
T02 << 1463081092.32491398 Hamiltonian (10504.34034s) stopped
T02 >> 1463081092.32494092 LCAO eigensolver (18027.51070s) started
T02 >> 1463081092.32495403 Potential matrix (384.68134s) started
T02 << 1463081093.76642799 Potential matrix (386.12281s) stopped
T02 >> 1463081093.76651597 DistributedAtomicCorrection (204.75204s) started
T02 << 1463081094.57321191 DistributedAtomicCorrection (205.55874s) stopped
T02 >> 1463081094.57326603 Distribute overlap matrix (1845.17014s) started
T02 >> 1463081094.57331705 blocked summation (1321.55818s) started
T02 << 1463081100.08998990 blocked summation (1327.07485s) stopped
T02 >> 1463081100.09950709 Scalapack redistribute (521.02641s) started
T02 << 1463081101.93856502 Scalapack redistribute (522.86546s) stopped
T02 << 1463081101.93866205 Distribute overlap matrix (1852.53554s) stopped
T02 >> 1463081101.94278502 Blacs Orbital Layouts (14855.08336s) started
T02 >> 1463081101.95109797 General diagonalize (14773.46045s) started
T02 << 1463081158.10363889 General diagonalize (14829.61299s) stopped
T02 >> 1463081158.10368299 Redistribute coefs (1.23861s) started
T02 << 1463081158.10824394 Redistribute coefs (1.24317s) stopped
T02 >> 1463081158.10828400 Send coefs to domains (78.08234s) started
T02 << 1463081158.26217389 Send coefs to domains (78.23623s) stopped
T02 << 1463081158.26268005 Blacs Orbital Layouts (14911.40325s) stopped
T02 >> 1463081158.26270890 Calculate projections (736.54150s) started
T02 << 1463081161.06682611 Calculate projections (739.34562s) stopped
T02 << 1463081161.06727791 LCAO eigensolver (18096.25304s) stopped
T02 >> 1463081162.26367688 Density (4099.68587s) started
T02 >> 1463081162.26369309 Pseudo density (3385.10743s) started
T02 >> 1463081162.26662898 Calculate density matrix (3089.10431s) started
T02 << 1463081176.45314789 Calculate density matrix (3103.29082s) stopped
T02 >> 1463081176.45320797 Construct density (291.60419s) started
T02 << 1463081177.79834509 Construct density (292.94933s) stopped
T02 >> 1463081177.81449199 Symmetrize density (0.01828s) started
T02 << 1463081177.81454802 Symmetrize density (0.01833s) stopped
T02 << 1463081177.81688190 Pseudo density (3400.66062s) stopped
T02 >> 1463081177.81693792 Atomic density matrices (626.92241s) started
T02 << 1463081180.64794207 Atomic density matrices (629.75341s) stopped
T02 >> 1463081180.64797401 Multipole moments (2.34653s) started
T02 << 1463081180.66088295 Multipole moments (2.35944s) stopped
T02 >> 1463081180.66090703 Normalize (1.40375s) started
T02 << 1463081180.66817689 Normalize (1.41102s) stopped
T02 >> 1463081180.66822791 Mix (83.88903s) started
T02 << 1463081181.04723406 Mix (84.26803s) stopped
T02 << 1463081181.04727101 Density (4118.46946s) stopped
T02 >> 1463081181.04729295 Hamiltonian (10504.34036s) started
T02 >> 1463081181.04730797 vbar (5.37779s) started
T02 << 1463081181.06929398 vbar (5.39978s) stopped
T02 >> 1463081181.06941009 XC 3D grid (6051.36466s) started
T02 >> 1463081181.57600904 van der Waals (5855.03468s) started
T02 >> 1463081181.68470812 semilocal (1178.73006s) started
T02 << 1463081187.13119793 semilocal (1184.17655s) stopped
T02 >> 1463081187.19909096 redistribute (596.84763s) started
T02 << 1463081188.13981009 redistribute (597.78835s) stopped
T02 >> 1463081188.13985300 libvdwxc nonlocal (4040.83473s) started
T02 << 1463081206.47200298 libvdwxc nonlocal (4059.16688s) stopped
T02 >> 1463081206.47205901 redistribute (597.78838s) started
T02 << 1463081208.37103391 redistribute (599.68735s) stopped
T02 << 1463081208.37205911 van der Waals (5881.83073s) stopped
T02 << 1463081208.79743195 XC 3D grid (6079.09269s) stopped
T02 >> 1463081208.79747200 Poisson (1168.81316s) started
T02 << 1463081213.18718505 Poisson (1173.20287s) stopped
T02 >> 1463081213.18728709 Hartree integrate/restrict (81.96484s) started
T02 << 1463081213.22502995 Hartree integrate/restrict (82.00258s) stopped
T02 >> 1463081213.22515702 Hartree integrate/restrict (82.00267s) started
T02 << 1463081213.56978202 Hartree integrate/restrict (82.34730s) stopped
T02 >> 1463081213.56985211 Atomic (1876.72749s) started
T02 >> 1463081213.57235003 XC Correction (0.00781s) started
T02 << 1463081213.57236791 XC Correction (0.00783s) stopped
T02 << 1463081224.84656405 Atomic (1888.00420s) stopped
T02 >> 1463081224.84667611 Communicate (1320.03254s) started
T02 << 1463081233.73463202 Communicate (1328.92049s) stopped
T02 << 1463081233.73466396 Hamiltonian (10557.02773s) stopped
T02 >> 1463081233.73468590 LCAO eigensolver (18096.25305s) started
T02 >> 1463081233.73469806 Potential matrix (386.12286s) started
T02 << 1463081235.18317509 Potential matrix (387.57134s) stopped
T02 >> 1463081235.18324804 DistributedAtomicCorrection (205.55878s) started
T02 << 1463081235.99222708 DistributedAtomicCorrection (206.36776s) stopped
T02 >> 1463081235.99232411 Distribute overlap matrix (1852.53555s) started
T02 >> 1463081235.99234796 blocked summation (1327.07489s) started
T02 << 1463081241.52598810 blocked summation (1332.60853s) stopped
T02 >> 1463081241.53565788 Scalapack redistribute (522.86552s) started
T02 << 1463081243.26351810 Scalapack redistribute (524.59338s) stopped
T02 << 1463081243.26361990 Distribute overlap matrix (1859.80685s) stopped
T02 >> 1463081243.26833701 Blacs Orbital Layouts (14911.40327s) started
T02 >> 1463081243.27686095 General diagonalize (14829.61303s) started
T02 << 1463081298.75863409 General diagonalize (14885.09480s) stopped
T02 >> 1463081298.75869203 Redistribute coefs (1.24320s) started
T02 << 1463081298.76315308 Redistribute coefs (1.24766s) stopped
T02 >> 1463081298.76321292 Send coefs to domains (78.23626s) started
T02 << 1463081299.36077189 Send coefs to domains (78.83382s) stopped
T02 << 1463081299.36134505 Blacs Orbital Layouts (14967.49628s) stopped
T02 >> 1463081299.36137509 Calculate projections (739.34567s) started
T02 << 1463081302.16752100 Calculate projections (742.15182s) stopped
T02 << 1463081302.16770697 LCAO eigensolver (18164.68608s) stopped
T02 >> 1463081303.36644697 Density (4118.46947s) started
T02 >> 1463081303.36646199 Pseudo density (3400.66067s) started
T02 >> 1463081303.36935711 Calculate density matrix (3103.29086s) started
T02 << 1463081317.55686593 Calculate density matrix (3117.47837s) stopped
T02 >> 1463081317.55696297 Construct density (292.94938s) started
T02 << 1463081318.90304494 Construct density (294.29546s) stopped
T02 >> 1463081318.91910911 Symmetrize density (0.01835s) started
T02 << 1463081318.91916609 Symmetrize density (0.01841s) stopped
T02 << 1463081318.92143703 Pseudo density (3416.21564s) stopped
T02 >> 1463081318.92148995 Atomic density matrices (629.75343s) started
T02 << 1463081321.70837808 Atomic density matrices (632.54032s) stopped
T02 >> 1463081321.70842004 Multipole moments (2.35946s) started
T02 << 1463081321.72145510 Multipole moments (2.37249s) stopped
T02 >> 1463081321.72147799 Normalize (1.41105s) started
T02 << 1463081321.72779202 Normalize (1.41737s) stopped
T02 >> 1463081321.72783709 Mix (84.26807s) started
T02 << 1463081322.11364508 Mix (84.65388s) stopped
T02 << 1463081322.11371899 Density (4137.21674s) stopped
T02 >> 1463081322.11375093 Hamiltonian (10557.02774s) started
T02 >> 1463081322.11376810 vbar (5.39984s) started
T02 << 1463081322.13949299 vbar (5.42557s) stopped
T02 >> 1463081322.13961291 XC 3D grid (6079.09272s) started
T02 >> 1463081322.60237408 van der Waals (5881.83077s) started
T02 >> 1463081322.71169209 semilocal (1184.17662s) started
T02 << 1463081328.07221007 semilocal (1189.53714s) stopped
T02 >> 1463081328.14273691 redistribute (599.68740s) started
T02 << 1463081329.14955091 redistribute (600.69422s) stopped
T02 >> 1463081329.14968801 libvdwxc nonlocal (4059.16692s) started
T02 << 1463081348.03783488 libvdwxc nonlocal (4078.05507s) stopped
T02 >> 1463081348.03790092 redistribute (600.69425s) started
T02 << 1463081349.65085292 redistribute (602.30721s) stopped
T02 << 1463081349.65218806 van der Waals (5908.88058s) stopped
T02 << 1463081350.07587790 XC 3D grid (6107.02898s) stopped
T02 >> 1463081350.07593703 Poisson (1173.20295s) started
T02 << 1463081354.52793789 Poisson (1177.65495s) stopped
T02 >> 1463081354.52803111 Hartree integrate/restrict (82.34733s) started
T02 << 1463081354.57375693 Hartree integrate/restrict (82.39305s) stopped
T02 >> 1463081354.57382011 Hartree integrate/restrict (82.39309s) started
T02 << 1463081354.93707395 Hartree integrate/restrict (82.75635s) stopped
T02 >> 1463081354.93716502 Atomic (1888.00423s) started
T02 >> 1463081354.94029593 XC Correction (0.00785s) started
T02 << 1463081354.94032693 XC Correction (0.00788s) stopped
T02 << 1463081365.74641609 Atomic (1898.81348s) stopped
T02 >> 1463081365.74655294 Communicate (1328.92051s) started
T02 << 1463081374.74817395 Communicate (1337.92213s) stopped
T02 << 1463081374.74821591 Hamiltonian (10609.66220s) stopped
T02 >> 1463081374.74824500 LCAO eigensolver (18164.68610s) started
T02 >> 1463081374.74826002 Potential matrix (387.57138s) started
T02 << 1463081376.17992401 Potential matrix (389.00305s) stopped
T02 >> 1463081376.18001008 DistributedAtomicCorrection (206.36780s) started
T02 << 1463081377.00923610 DistributedAtomicCorrection (207.19702s) stopped
T02 >> 1463081377.00936007 Distribute overlap matrix (1859.80686s) started
T02 >> 1463081377.00938606 blocked summation (1332.60856s) started
T02 << 1463081382.55625200 blocked summation (1338.15543s) stopped
T02 >> 1463081382.56530690 Scalapack redistribute (524.59345s) started
T02 << 1463081384.28650188 Scalapack redistribute (526.31464s) stopped
T02 << 1463081384.28660989 Distribute overlap matrix (1867.08411s) stopped
T02 >> 1463081384.29120708 Blacs Orbital Layouts (14967.49630s) started
T02 >> 1463081384.29954100 General diagonalize (14885.09485s) started
T02 << 1463081442.08768892 General diagonalize (14942.88300s) stopped
T02 >> 1463081442.08773494 Redistribute coefs (1.24771s) started
T02 << 1463081442.09245610 Redistribute coefs (1.25243s) stopped
T02 >> 1463081442.09249496 Send coefs to domains (78.83390s) started
T02 << 1463081442.23906994 Send coefs to domains (78.98048s) stopped
T02 << 1463081442.23959589 Blacs Orbital Layouts (15025.44469s) stopped
T02 >> 1463081442.23964000 Calculate projections (742.15187s) started
T02 << 1463081445.05091190 Calculate projections (744.96314s) stopped
T02 << 1463081445.05113006 LCAO eigensolver (18234.98898s) stopped
T02 >> 1463081446.24083996 Density (4137.21676s) started
T02 >> 1463081446.24085498 Pseudo density (3416.21568s) started
T02 >> 1463081446.24387288 Calculate density matrix (3117.47844s) started
T02 << 1463081460.38246489 Calculate density matrix (3131.61703s) stopped
T02 >> 1463081460.38256192 Construct density (294.29551s) started
T02 << 1463081461.72949004 Construct density (295.64244s) stopped
T02 >> 1463081461.74564600 Symmetrize density (0.01842s) started
T02 << 1463081461.74570203 Symmetrize density (0.01848s) stopped
T02 << 1463081461.74798203 Pseudo density (3431.72281s) stopped
T02 >> 1463081461.74803805 Atomic density matrices (632.54035s) started
T02 << 1463081464.60321999 Atomic density matrices (635.39553s) stopped
T02 >> 1463081464.60326099 Multipole moments (2.37251s) started
T02 << 1463081464.61628699 Multipole moments (2.38553s) stopped
T02 >> 1463081464.61631107 Normalize (1.41740s) started
T02 << 1463081464.62269211 Normalize (1.42378s) stopped
T02 >> 1463081464.62273502 Mix (84.65395s) started
T02 << 1463081465.03512597 Mix (85.06634s) stopped
T02 << 1463081465.03516889 Density (4156.01109s) stopped
T02 >> 1463081465.03519201 Hamiltonian (10609.66222s) started
T02 >> 1463081465.03520608 vbar (5.42564s) started
T02 << 1463081465.05442190 vbar (5.44485s) stopped
T02 >> 1463081465.05453897 XC 3D grid (6107.02903s) started
T02 >> 1463081465.50877404 van der Waals (5908.88065s) started
T02 >> 1463081465.61207104 semilocal (1189.53723s) started
T02 << 1463081471.06047106 semilocal (1194.98563s) stopped
T02 >> 1463081471.12682605 redistribute (602.30727s) started
T02 << 1463081472.04084706 redistribute (603.22129s) stopped
T02 >> 1463081472.04094505 libvdwxc nonlocal (4078.05511s) started
T02 << 1463081490.34542489 libvdwxc nonlocal (4096.35959s) stopped
T02 >> 1463081490.34549499 redistribute (603.22133s) started
T02 << 1463081492.09585595 redistribute (604.97169s) stopped
T02 << 1463081492.09694409 van der Waals (5935.46882s) stopped
T02 << 1463081492.51997709 XC 3D grid (6134.49447s) stopped
T02 >> 1463081492.52002096 Poisson (1177.65502s) started
T02 << 1463081496.87135506 Poisson (1182.00635s) stopped
T02 >> 1463081496.87140799 Hartree integrate/restrict (82.75639s) started
T02 << 1463081496.90908003 Hartree integrate/restrict (82.79406s) stopped
T02 >> 1463081496.90913391 Hartree integrate/restrict (82.79409s) started
T02 << 1463081497.26081109 Hartree integrate/restrict (83.14577s) stopped
T02 >> 1463081497.26088595 Atomic (1898.81350s) started
T02 >> 1463081497.26353192 XC Correction (0.00789s) started
T02 << 1463081497.26355600 XC Correction (0.00792s) stopped
T02 << 1463081507.63603711 Atomic (1909.18866s) stopped
T02 >> 1463081507.63614702 Communicate (1337.92216s) started
T02 << 1463081516.28992105 Communicate (1346.57594s) stopped
T02 << 1463081516.28996205 Hamiltonian (10660.91699s) stopped
T02 >> 1463081516.28998709 LCAO eigensolver (18234.98900s) started
T02 >> 1463081516.28999901 Potential matrix (389.00309s) started
T02 << 1463081517.73355508 Potential matrix (390.44665s) stopped
T02 >> 1463081517.73362803 DistributedAtomicCorrection (207.19706s) started
T02 << 1463081518.54981804 DistributedAtomicCorrection (208.01325s) stopped
T02 >> 1463081518.54994512 Distribute overlap matrix (1867.08413s) started
T02 >> 1463081518.54996896 blocked summation (1338.15547s) started
T02 << 1463081524.09079599 blocked summation (1343.69630s) stopped
T02 >> 1463081524.10011697 Scalapack redistribute (526.31471s) started
T02 << 1463081525.74407101 Scalapack redistribute (527.95866s) stopped
T02 << 1463081525.74414897 Distribute overlap matrix (1874.27833s) stopped
T02 >> 1463081525.74950910 Blacs Orbital Layouts (15025.44472s) started
T02 >> 1463081525.75763893 General diagonalize (14942.88303s) started
T02 << 1463081583.82474995 General diagonalize (15000.95015s) stopped
T02 >> 1463081583.82479405 Redistribute coefs (1.25246s) started
T02 << 1463081583.82915998 Redistribute coefs (1.25683s) stopped
T02 >> 1463081583.82922101 Send coefs to domains (78.98054s) started
T02 << 1463081584.24043798 Send coefs to domains (79.39175s) stopped
T02 << 1463081584.24079800 Blacs Orbital Layouts (15083.93601s) stopped
T02 >> 1463081584.24083304 Calculate projections (744.96319s) started
T02 << 1463081587.05119610 Calculate projections (747.77355s) stopped
T02 << 1463081587.05152392 LCAO eigensolver (18305.75054s) stopped
T02 << 1463081588.24858594 SCF-cycle (33492.65343s) stopped
T02 >> 1463081592.53952694 Force calculation (4210.19481s) started
T02 >> 1463081592.53959799 LCAO forces (3401.28736s) started
T02 >> 1463081592.53995991 Initial (0.00114s) started
T02 << 1463081592.53997111 Initial (0.00115s) stopped
T02 >> 1463081592.54688001 Get density matrix (1817.33144s) started
T02 << 1463081601.74996305 Get density matrix (1826.53452s) stopped
T02 >> 1463081601.75000596 Potential (476.69282s) started
T02 << 1463081611.52362609 Potential (486.46644s) stopped
T02 >> 1463081611.52368307 Get density matrix (1826.53456s) started
T02 << 1463081639.35811710 Get density matrix (1854.36899s) stopped
T02 >> 1463081639.35818291 Prepare TCI loop (120.88595s) started
T02 >> 1463081639.35872602 Get neighbors (106.14728s) started
T02 << 1463081641.41368890 Get neighbors (108.20224s) stopped
T02 >> 1463081641.41462398 broadcast dH (14.68326s) started
T02 << 1463081641.97689605 broadcast dH (15.24553s) stopped
T02 << 1463081641.97693896 Prepare TCI loop (123.50471s) stopped
T02 >> 1463081641.97695708 Not so complicated loop (316.00295s) started
T02 << 1463081648.23512101 Not so complicated loop (322.26111s) stopped
T02 >> 1463081648.35927391 Complicated loop (662.82613s) started
T02 << 1463081661.65667200 Complicated loop (676.12353s) stopped
T02 >> 1463081661.66767812 Wait for sum (0.00531s) started
T02 << 1463081661.66776609 Wait for sum (0.00540s) stopped
T02 << 1463081661.66778111 LCAO forces (3470.41554s) stopped
T02 << 1463081679.61331511 Force calculation (4297.26860s) stopped
T02 >> 1463081679.63157105 Initialization (6494.24458s) started
T02 << 1463081679.63177395 Initialization (6494.24478s) stopped
T02 >> 1463081679.63203311 Initialization (6494.24480s) started
T02 << 1463081679.63217711 Initialization (6494.24495s) stopped
T02 >> 1463081679.63231802 Initialization (6494.24496s) started
T02 << 1463081679.63245797 Initialization (6494.24510s) stopped
T02 >> 1463081700.03903198 Initialization (6494.24512s) started
T02 >> 1463081700.06806993 Basic WFS set positions (5.93863s) started
T02 >> 1463081700.06809092 Redistribute (0.01595s) started
T02 << 1463081700.06821799 Redistribute (0.01608s) stopped
T02 << 1463081700.21720290 Basic WFS set positions (6.08777s) stopped
T02 >> 1463081700.21724200 Basis functions set positions (107.05336s) started
T02 << 1463081702.48772311 Basis functions set positions (109.32384s) stopped
T02 >> 1463081702.49112391 TCI: Calculate S, T, P (992.27852s) started
T02 << 1463081723.83730888 TCI: Calculate S, T, P (1013.62471s) stopped
T02 >> 1463081723.83741307 blocked summation (1633.79375s) started
T02 << 1463081764.10224795 blocked summation (1674.05858s) stopped
T02 >> 1463081764.11156297 Scalapack redistribute (223.03862s) started
T02 << 1463081772.19833589 Scalapack redistribute (231.12539s) stopped
T02 >> 1463081772.19934297 blocked summation (1674.05861s) started
T02 << 1463081773.21415901 blocked summation (1675.07343s) stopped
T02 >> 1463081773.22343302 Scalapack redistribute (231.12545s) started
T02 << 1463081773.53772902 Scalapack redistribute (231.43974s) stopped
T02 >> 1463081773.53961992 Redistribute (0.07104s) started
T02 << 1463081773.54036307 Redistribute (0.07178s) stopped
T02 >> 1463081775.40384412 Redistribute (0.07180s) started
T02 << 1463081775.40443802 Redistribute (0.07239s) stopped
T02 >> 1463081775.41863108 LCAO WFS Initialize (3431.13126s) started
T02 >> 1463081775.41869998 Density initialize from wavefunctions (711.29813s) started
T02 >> 1463081775.42348599 Calculate density matrix (489.35935s) started
T02 << 1463081785.35548210 Calculate density matrix (499.29134s) stopped
T02 >> 1463081785.35553789 Construct density (65.53846s) started
T02 << 1463081786.70088601 Construct density (66.88381s) stopped
T02 >> 1463081786.71519399 Symmetrize density (0.00407s) started
T02 << 1463081786.71525097 Symmetrize density (0.00412s) stopped
T02 << 1463081790.18129206 Density initialize from wavefunctions (726.06073s) stopped
T02 >> 1463081790.18156910 Hamiltonian (2718.84057s) started
T02 >> 1463081790.18158603 vbar (1.23173s) started
T02 << 1463081790.20065498 vbar (1.25080s) stopped
T02 >> 1463081790.20075297 XC 3D grid (1386.40895s) started
T02 >> 1463081790.62444901 van der Waals (1341.82804s) started
T02 >> 1463081790.73952389 semilocal (272.65771s) started
T02 << 1463081796.18769503 semilocal (278.10588s) stopped
T02 >> 1463081796.26085997 redistribute (132.75498s) started
T02 << 1463081797.16031098 redistribute (133.65443s) stopped
T02 >> 1463081797.16036391 libvdwxc nonlocal (927.60606s) started
T02 << 1463081816.11135292 libvdwxc nonlocal (946.55705s) stopped
T02 >> 1463081816.11140490 redistribute (133.65447s) started
T02 << 1463081817.67029810 redistribute (135.21336s) stopped
T02 << 1463081817.67152905 van der Waals (1368.87512s) stopped
T02 << 1463081818.10406303 XC 3D grid (1414.31226s) stopped
T02 >> 1463081818.10413194 Poisson (526.25914s) started
T02 << 1463081828.95334196 Poisson (537.10835s) stopped
T02 >> 1463081828.95343494 Hartree integrate/restrict (19.14141s) started
T02 << 1463081828.99893498 Hartree integrate/restrict (19.18691s) stopped
T02 >> 1463081828.99903703 Hartree integrate/restrict (19.18698s) started
T02 << 1463081829.32306790 Hartree integrate/restrict (19.51101s) stopped
T02 >> 1463081829.32315993 Atomic (472.84453s) started
T02 >> 1463081829.32712793 XC Correction (0.00193s) started
T02 << 1463081829.32715297 XC Correction (0.00196s) stopped
T02 << 1463081840.73204708 Atomic (484.25342s) stopped
T02 >> 1463081840.73225403 Communicate (312.91496s) started
T02 << 1463081850.18054199 Communicate (322.36324s) stopped
T02 << 1463081850.18056607 Hamiltonian (2778.83957s) stopped
T02 << 1463081850.18057990 LCAO WFS Initialize (3505.89321s) stopped
T02 << 1463081850.19294405 Initialization (6644.39903s) stopped
T02 >> 1463081850.22194195 SCF-cycle (33492.65345s) started
T02 >> 1463081850.22199512 LCAO eigensolver (18305.75055s) started
T02 >> 1463081850.22200894 Potential matrix (390.44669s) started
T02 << 1463081851.66898298 Potential matrix (391.89366s) stopped
T02 >> 1463081851.66907096 DistributedAtomicCorrection (208.01332s) started
T02 << 1463081852.45092797 DistributedAtomicCorrection (208.79517s) stopped
T02 >> 1463081852.45098090 Distribute overlap matrix (1874.27834s) started
T02 >> 1463081852.45103598 blocked summation (1343.69633s) started
T02 << 1463081857.94273996 blocked summation (1349.18803s) stopped
T02 >> 1463081857.95248795 Scalapack redistribute (527.95871s) started
T02 << 1463081859.70707297 Scalapack redistribute (529.71330s) stopped
T02 << 1463081859.70716310 Distribute overlap matrix (1881.53453s) stopped
T02 >> 1463081859.71159196 Blacs Orbital Layouts (15083.93602s) started
T02 >> 1463081859.72015595 General diagonalize (15000.95018s) started
T02 << 1463081917.30702496 General diagonalize (15058.53705s) stopped
T02 >> 1463081917.30707788 Redistribute coefs (1.25688s) started
T02 << 1463081917.31237197 Redistribute coefs (1.26217s) stopped
T02 >> 1463081917.31242299 Send coefs to domains (79.39179s) started
T02 << 1463081917.43244696 Send coefs to domains (79.51181s) stopped
T02 << 1463081917.43298006 Blacs Orbital Layouts (15141.65741s) stopped
T02 >> 1463081917.43301201 Calculate projections (747.77360s) started
T02 << 1463081920.22949100 Calculate projections (750.57008s) stopped
T02 << 1463081920.22969794 LCAO eigensolver (18375.75826s) stopped
T02 >> 1463081921.42042494 Density (4156.01110s) started
T02 >> 1463081921.42044210 Pseudo density (3431.72286s) started
T02 >> 1463081921.42303610 Calculate density matrix (3131.61710s) started
T02 << 1463081935.65370107 Calculate density matrix (3145.84776s) stopped
T02 >> 1463081935.65376592 Construct density (295.64249s) started
T02 << 1463081936.99094510 Construct density (296.97967s) stopped
T02 >> 1463081937.00729704 Symmetrize density (0.01850s) started
T02 << 1463081937.00736308 Symmetrize density (0.01856s) stopped
T02 << 1463081937.00966191 Pseudo density (3447.31208s) stopped
T02 >> 1463081937.00972795 Atomic density matrices (635.39555s) started
T02 << 1463081939.88699794 Atomic density matrices (638.27282s) stopped
T02 >> 1463081939.88703489 Multipole moments (2.38555s) started
T02 << 1463081939.90026903 Multipole moments (2.39879s) stopped
T02 >> 1463081939.90029311 Normalize (1.42381s) started
T02 << 1463081939.90656710 Normalize (1.43009s) stopped
T02 >> 1463081939.90661502 Mix (85.06638s) started
T02 << 1463081940.21779394 Mix (85.37756s) stopped
T02 << 1463081940.21785688 Density (4174.80853s) stopped
T02 >> 1463081940.21788597 Hamiltonian (10660.91700s) started
T02 >> 1463081940.21790099 vbar (5.44492s) started
T02 << 1463081940.23971701 vbar (5.46673s) stopped
T02 >> 1463081940.23984289 XC 3D grid (6134.49450s) started
T02 >> 1463081940.78698897 van der Waals (5935.46884s) started
T02 >> 1463081940.89857411 semilocal (1194.98569s) started
T02 << 1463081946.29039598 semilocal (1200.37751s) stopped
T02 >> 1463081946.36101794 redistribute (604.97172s) started
T02 << 1463081947.34485292 redistribute (605.95556s) stopped
T02 >> 1463081947.34490299 libvdwxc nonlocal (4096.35964s) started
T02 << 1463081966.19249105 libvdwxc nonlocal (4115.20723s) stopped
T02 >> 1463081966.19255495 redistribute (605.95559s) started
T02 << 1463081967.81667209 redistribute (607.57971s) stopped
T02 << 1463081967.81801796 van der Waals (5962.49987s) stopped
T02 << 1463081968.24410009 XC 3D grid (6162.49876s) stopped
T02 >> 1463081968.24414992 Poisson (1182.00639s) started
T02 << 1463081974.08132911 Poisson (1187.84357s) stopped
T02 >> 1463081974.08147192 Hartree integrate/restrict (83.14580s) started
T02 << 1463081974.12401891 Hartree integrate/restrict (83.18835s) stopped
T02 >> 1463081974.12410998 Hartree integrate/restrict (83.18841s) started
T02 << 1463081974.45547009 Hartree integrate/restrict (83.51977s) stopped
T02 >> 1463081974.45556211 Atomic (1909.18868s) started
T02 >> 1463081974.45867205 XC Correction (0.00793s) started
T02 << 1463081974.45868993 XC Correction (0.00795s) stopped
T02 << 1463081985.89585590 Atomic (1920.62897s) stopped
T02 >> 1463081985.89600992 Communicate (1346.57596s) started
T02 << 1463081995.34155393 Communicate (1356.02151s) stopped
T02 << 1463081995.34157991 Hamiltonian (10716.04069s) stopped
T02 >> 1463081995.34160304 LCAO eigensolver (18375.75828s) started
T02 >> 1463081995.34161592 Potential matrix (391.89371s) started
T02 << 1463081996.78746700 Potential matrix (393.33956s) stopped
T02 >> 1463081996.78755403 DistributedAtomicCorrection (208.79522s) started
T02 << 1463081997.57626796 DistributedAtomicCorrection (209.58393s) stopped
T02 >> 1463081997.57631993 Distribute overlap matrix (1881.53454s) started
T02 >> 1463081997.57637811 blocked summation (1349.18807s) started
T02 << 1463082003.06655097 blocked summation (1354.67824s) stopped
T02 >> 1463082003.07597589 Scalapack redistribute (529.71337s) started
T02 << 1463082005.03780007 Scalapack redistribute (531.67519s) stopped
T02 << 1463082005.03789711 Distribute overlap matrix (1888.99612s) stopped
T02 >> 1463082005.04216909 Blacs Orbital Layouts (15141.65743s) started
T02 >> 1463082005.05044794 General diagonalize (15058.53709s) started
T02 << 1463082062.90481901 General diagonalize (15116.39146s) stopped
T02 >> 1463082062.90486312 Redistribute coefs (1.26221s) started
T02 << 1463082062.91016603 Redistribute coefs (1.26752s) stopped
T02 >> 1463082062.91022491 Send coefs to domains (79.51186s) started
T02 << 1463082063.24895597 Send coefs to domains (79.85059s) stopped
T02 << 1463082063.24947190 Blacs Orbital Layouts (15199.86473s) stopped
T02 >> 1463082063.24950004 Calculate projections (750.57014s) started
T02 << 1463082066.04992294 Calculate projections (753.37056s) stopped
T02 << 1463082066.05033803 LCAO eigensolver (18446.46701s) stopped
T02 >> 1463082067.24641109 Density (4174.80855s) started
T02 >> 1463082067.24642491 Pseudo density (3447.31213s) started
T02 >> 1463082067.24833989 Calculate density matrix (3145.84781s) started
T02 << 1463082081.37212300 Calculate density matrix (3159.97159s) stopped
T02 >> 1463082081.37218404 Construct density (296.97973s) started
T02 << 1463082082.70941710 Construct density (298.31696s) stopped
T02 >> 1463082082.72364092 Symmetrize density (0.01858s) started
T02 << 1463082082.72369695 Symmetrize density (0.01864s) stopped
T02 << 1463082082.72565889 Pseudo density (3462.79136s) stopped
T02 >> 1463082082.72571206 Atomic density matrices (638.27285s) started
T02 << 1463082085.57964492 Atomic density matrices (641.12679s) stopped
T02 >> 1463082085.57967806 Multipole moments (2.39880s) started
T02 << 1463082085.59365892 Multipole moments (2.41278s) stopped
T02 >> 1463082085.59368300 Normalize (1.43012s) started
T02 << 1463082085.59972000 Normalize (1.43616s) stopped
T02 >> 1463082085.59980702 Mix (85.37762s) started
T02 << 1463082085.96841693 Mix (85.74623s) stopped
T02 << 1463082085.96846795 Density (4193.53060s) stopped
T02 >> 1463082085.96849203 Hamiltonian (10716.04071s) started
T02 >> 1463082085.96850610 vbar (5.46680s) started
T02 << 1463082085.98595500 vbar (5.48425s) stopped
T02 >> 1463082085.98605204 XC 3D grid (6162.49880s) started
T02 >> 1463082086.48260498 van der Waals (5962.49993s) started
T02 >> 1463082086.58934999 semilocal (1200.37761s) started
T02 << 1463082091.90137506 semilocal (1205.68964s) stopped
T02 >> 1463082091.97177601 redistribute (607.57975s) started
T02 << 1463082093.04919291 redistribute (608.65717s) stopped
T02 >> 1463082093.04923701 libvdwxc nonlocal (4115.20728s) started
T02 << 1463082111.52951193 libvdwxc nonlocal (4133.68756s) stopped
T02 >> 1463082111.52958202 redistribute (608.65720s) started
T02 << 1463082113.35978794 redistribute (610.48741s) stopped
T02 << 1463082113.36184597 van der Waals (5989.37917s) stopped
T02 << 1463082113.77686191 XC 3D grid (6190.28961s) stopped
T02 >> 1463082113.77690411 Poisson (1187.84369s) started
T02 << 1463082119.59882402 Poisson (1193.66561s) stopped
T02 >> 1463082119.59892297 Hartree integrate/restrict (83.51981s) started
T02 << 1463082119.63457298 Hartree integrate/restrict (83.55546s) stopped
T02 >> 1463082119.63464403 Hartree integrate/restrict (83.55551s) started
T02 << 1463082119.96785212 Hartree integrate/restrict (83.88872s) stopped
T02 >> 1463082119.96793699 Atomic (1920.62900s) started
T02 >> 1463082119.97064900 XC Correction (0.00796s) started
T02 << 1463082119.97066903 XC Correction (0.00798s) stopped
T02 << 1463082131.39299297 Atomic (1932.05405s) stopped
T02 >> 1463082131.39310694 Communicate (1356.02152s) started
T02 << 1463082140.78689909 Communicate (1365.41531s) stopped
T02 << 1463082140.78693604 Hamiltonian (10770.85915s) stopped
T02 >> 1463082140.78695989 LCAO eigensolver (18446.46703s) started
T02 >> 1463082140.78697300 Potential matrix (393.33961s) started
T02 << 1463082142.22399807 Potential matrix (394.77664s) stopped
T02 >> 1463082142.22408104 DistributedAtomicCorrection (209.58397s) started
T02 << 1463082143.00996804 DistributedAtomicCorrection (210.36986s) stopped
T02 >> 1463082143.01006794 Distribute overlap matrix (1888.99613s) started
T02 >> 1463082143.01011801 blocked summation (1354.67828s) started
T02 << 1463082148.58840799 blocked summation (1360.25657s) stopped
T02 >> 1463082148.59804606 Scalapack redistribute (531.67525s) started
T02 << 1463082150.42392707 Scalapack redistribute (533.50113s) stopped
T02 << 1463082150.42401195 Distribute overlap matrix (1896.41007s) stopped
T02 >> 1463082150.42833090 Blacs Orbital Layouts (15199.86475s) started
T02 >> 1463082150.43655705 General diagonalize (15116.39150s) started
T02 << 1463082206.08866596 General diagonalize (15172.04361s) stopped
T02 >> 1463082206.08871102 Redistribute coefs (1.26756s) started
T02 << 1463082206.09333992 Redistribute coefs (1.27219s) stopped
T02 >> 1463082206.09338093 Send coefs to domains (79.85062s) started
T02 << 1463082206.25409698 Send coefs to domains (80.01134s) stopped
T02 << 1463082206.25445390 Blacs Orbital Layouts (15255.69088s) stopped
T02 >> 1463082206.25448298 Calculate projections (753.37061s) started
T02 << 1463082209.05428004 Calculate projections (756.17041s) stopped
T02 << 1463082209.05462289 LCAO eigensolver (18514.73469s) stopped
T02 >> 1463082210.24556804 Density (4193.53061s) started
T02 >> 1463082210.24558306 Pseudo density (3462.79141s) started
T02 >> 1463082210.24751496 Calculate density matrix (3159.97164s) started
T02 << 1463082224.50958991 Calculate density matrix (3174.23372s) stopped
T02 >> 1463082224.50965190 Construct density (298.31701s) started
T02 << 1463082225.84772396 Construct density (299.65508s) stopped
T02 >> 1463082225.86173606 Symmetrize density (0.01865s) started
T02 << 1463082225.86179209 Symmetrize density (0.01871s) stopped
T02 << 1463082225.86373901 Pseudo density (3478.40956s) stopped
T02 >> 1463082225.86379194 Atomic density matrices (641.12681s) started
T02 << 1463082228.75157094 Atomic density matrices (644.01459s) stopped
T02 >> 1463082228.75161791 Multipole moments (2.41280s) started
T02 << 1463082228.76705003 Multipole moments (2.42823s) stopped
T02 >> 1463082228.76707292 Normalize (1.43622s) started
T02 << 1463082228.77303600 Normalize (1.44219s) stopped
T02 >> 1463082228.77308512 Mix (85.74628s) started
T02 << 1463082229.15015101 Mix (86.12334s) stopped
T02 << 1463082229.15018702 Density (4212.43523s) stopped
T02 >> 1463082229.15021110 Hamiltonian (10770.85916s) started
T02 >> 1463082229.15022397 vbar (5.48431s) started
T02 << 1463082229.17474508 vbar (5.50883s) stopped
T02 >> 1463082229.17490292 XC 3D grid (6190.28964s) started
T02 >> 1463082229.63391590 van der Waals (5989.37923s) started
T02 >> 1463082229.74136901 semilocal (1205.68971s) started
T02 << 1463082235.07754898 semilocal (1211.02589s) stopped
T02 >> 1463082235.14898396 redistribute (610.48745s) started
T02 << 1463082236.19660091 redistribute (611.53507s) stopped
T02 >> 1463082236.19669294 libvdwxc nonlocal (4133.68761s) started
T02 << 1463082254.59597993 libvdwxc nonlocal (4152.08690s) stopped
T02 >> 1463082254.59604597 redistribute (611.53510s) started
T02 << 1463082256.60371089 redistribute (613.54277s) stopped
T02 << 1463082256.60509610 van der Waals (6016.35041s) stopped
T02 << 1463082257.02030706 XC 3D grid (6218.13504s) stopped
T02 >> 1463082257.02035689 Poisson (1193.66568s) started
T02 << 1463082262.86646008 Poisson (1199.51179s) stopped
T02 >> 1463082262.86654496 Hartree integrate/restrict (83.88876s) started
T02 << 1463082262.90421295 Hartree integrate/restrict (83.92643s) stopped
T02 >> 1463082262.90433788 Hartree integrate/restrict (83.92651s) started
T02 << 1463082263.23610806 Hartree integrate/restrict (84.25828s) stopped
T02 >> 1463082263.23618698 Atomic (1932.05408s) started
T02 >> 1463082263.23881292 XC Correction (0.00799s) started
T02 << 1463082263.23883104 XC Correction (0.00801s) stopped
T02 << 1463082274.21828699 Atomic (1943.03618s) stopped
T02 >> 1463082274.21839905 Communicate (1365.41534s) started
T02 << 1463082283.64111209 Communicate (1374.83805s) stopped
T02 << 1463082283.64113808 Hamiltonian (10825.35009s) stopped
T02 >> 1463082283.64115906 LCAO eigensolver (18514.73471s) started
T02 >> 1463082283.64117193 Potential matrix (394.77669s) started
T02 << 1463082285.08176589 Potential matrix (396.21728s) stopped
T02 >> 1463082285.08183503 DistributedAtomicCorrection (210.36990s) started
T02 << 1463082285.86484194 DistributedAtomicCorrection (211.15290s) stopped
T02 >> 1463082285.86493897 Distribute overlap matrix (1896.41008s) started
T02 >> 1463082285.86496210 blocked summation (1360.25660s) started
T02 << 1463082291.49308109 blocked summation (1365.88472s) stopped
T02 >> 1463082291.50228906 Scalapack redistribute (533.50118s) started
T02 << 1463082293.11819196 Scalapack redistribute (535.11709s) stopped
T02 << 1463082293.11828995 Distribute overlap matrix (1903.66344s) stopped
T02 >> 1463082293.12312794 Blacs Orbital Layouts (15255.69090s) started
T02 >> 1463082293.13142300 General diagonalize (15172.04364s) started
T02 << 1463082350.81653905 General diagonalize (15229.72876s) stopped
T02 >> 1463082350.81659007 Redistribute coefs (1.27222s) started
T02 << 1463082350.82214904 Redistribute coefs (1.27778s) stopped
T02 >> 1463082350.82219601 Send coefs to domains (80.01138s) started
T02 << 1463082351.12717605 Send coefs to domains (80.31636s) stopped
T02 << 1463082351.12773490 Blacs Orbital Layouts (15313.69550s) stopped
T02 >> 1463082351.12777710 Calculate projections (756.17046s) started
T02 << 1463082353.92528701 Calculate projections (758.96797s) stopped
T02 << 1463082353.92572403 LCAO eigensolver (18585.01928s) stopped
T02 >> 1463082355.12908912 Density (4212.43524s) started
T02 >> 1463082355.12910700 Pseudo density (3478.40960s) started
T02 >> 1463082355.13162994 Calculate density matrix (3174.23376s) started
T02 << 1463082369.27453494 Calculate density matrix (3188.37667s) stopped
T02 >> 1463082369.27462411 Construct density (299.65513s) started
T02 << 1463082370.61268091 Construct density (300.99319s) stopped
T02 >> 1463082370.62869811 Symmetrize density (0.01873s) started
T02 << 1463082370.62876701 Symmetrize density (0.01880s) stopped
T02 << 1463082370.63105011 Pseudo density (3493.91155s) stopped
T02 >> 1463082370.63111901 Atomic density matrices (644.01462s) started
T02 << 1463082373.55622101 Atomic density matrices (646.93972s) stopped
T02 >> 1463082373.55626988 Multipole moments (2.42825s) started
T02 << 1463082373.56988692 Multipole moments (2.44186s) stopped
T02 >> 1463082373.56991100 Normalize (1.44222s) started
T02 << 1463082373.57610703 Normalize (1.44842s) stopped
T02 >> 1463082373.57615495 Mix (86.12338s) started
T02 << 1463082373.99801397 Mix (86.54524s) stopped
T02 << 1463082373.99806499 Density (4231.30422s) stopped
T02 >> 1463082373.99809194 Hamiltonian (10825.35010s) started
T02 >> 1463082373.99810791 vbar (5.50892s) started
T02 << 1463082374.02336192 vbar (5.53417s) stopped
T02 >> 1463082374.02349591 XC 3D grid (6218.13508s) started
T02 >> 1463082374.48471808 van der Waals (6016.35046s) started
T02 >> 1463082374.59921098 semilocal (1211.02597s) started
T02 << 1463082380.07335305 semilocal (1216.50011s) stopped
T02 >> 1463082380.14446211 redistribute (613.54280s) started
T02 << 1463082381.03271699 redistribute (614.43106s) stopped
T02 >> 1463082381.03284097 libvdwxc nonlocal (4152.08694s) started
T02 << 1463082399.63850904 libvdwxc nonlocal (4170.69261s) stopped
T02 >> 1463082399.63859391 redistribute (614.43110s) started
T02 << 1463082401.29983711 redistribute (616.09234s) stopped
T02 << 1463082401.30172610 van der Waals (6043.16747s) stopped
T02 << 1463082401.70433998 XC 3D grid (6245.81593s) stopped
T02 >> 1463082401.70438790 Poisson (1199.51185s) started
T02 << 1463082406.08589697 Poisson (1203.89336s) stopped
T02 >> 1463082406.08597112 Hartree integrate/restrict (84.25832s) started
T02 << 1463082406.13289404 Hartree integrate/restrict (84.30524s) stopped
T02 >> 1463082406.13301611 Hartree integrate/restrict (84.30532s) started
T02 << 1463082406.45807791 Hartree integrate/restrict (84.63039s) stopped
T02 >> 1463082406.45816898 Atomic (1943.03620s) started
T02 >> 1463082406.46134210 XC Correction (0.00802s) started
T02 << 1463082406.46137190 XC Correction (0.00805s) stopped
T02 << 1463082417.01008511 Atomic (1953.58812s) stopped
T02 >> 1463082417.01025105 Communicate (1374.83807s) started
T02 << 1463082426.05015707 Communicate (1383.87798s) stopped
T02 << 1463082426.05020189 Hamiltonian (10877.40221s) stopped
T02 >> 1463082426.05023098 LCAO eigensolver (18585.01929s) started
T02 >> 1463082426.05024505 Potential matrix (396.21732s) started
T02 << 1463082427.49187803 Potential matrix (397.65895s) stopped
T02 >> 1463082427.49196601 DistributedAtomicCorrection (211.15294s) started
T02 << 1463082428.30310106 DistributedAtomicCorrection (211.96408s) stopped
T02 >> 1463082428.30322909 Distribute overlap matrix (1903.66345s) started
T02 >> 1463082428.30325603 blocked summation (1365.88475s) started
T02 << 1463082433.99573493 blocked summation (1371.57723s) stopped
T02 >> 1463082434.00515509 Scalapack redistribute (535.11715s) started
T02 << 1463082435.68938088 Scalapack redistribute (536.80137s) stopped
T02 << 1463082435.68951201 Distribute overlap matrix (1911.04973s) stopped
T02 >> 1463082435.69458604 Blacs Orbital Layouts (15313.69552s) started
T02 >> 1463082435.70283890 General diagonalize (15229.72880s) started
T02 << 1463082489.40165806 General diagonalize (15283.42762s) stopped
T02 >> 1463082489.40171099 Redistribute coefs (1.27782s) started
T02 << 1463082489.40725803 Redistribute coefs (1.28337s) stopped
T02 >> 1463082489.40732694 Send coefs to domains (80.31642s) started
T02 << 1463082489.50396299 Send coefs to domains (80.41306s) stopped
T02 << 1463082489.50432301 Blacs Orbital Layouts (15367.50526s) stopped
T02 >> 1463082489.50436711 Calculate projections (758.96804s) started
T02 << 1463082492.30611992 Calculate projections (761.76979s) stopped
T02 << 1463082492.30649090 LCAO eigensolver (18651.27555s) stopped
T02 << 1463082493.50408006 SCF-cycle (34135.93559s) stopped
T02 >> 1463082497.83662200 Force calculation (4297.26862s) started
T02 >> 1463082497.83672309 LCAO forces (3470.41556s) started
T02 >> 1463082497.83709192 Initial (0.00116s) started
T02 << 1463082497.83710289 Initial (0.00118s) stopped
T02 >> 1463082497.84398293 Get density matrix (1854.36903s) started
T02 << 1463082507.02598405 Get density matrix (1863.55103s) stopped
T02 >> 1463082507.02605700 Potential (486.46649s) started
T02 << 1463082516.75757790 Potential (496.19801s) stopped
T02 >> 1463082516.75765610 Get density matrix (1863.55109s) started
T02 << 1463082544.88662291 Get density matrix (1891.68006s) stopped
T02 >> 1463082544.88670397 Prepare TCI loop (123.50472s) started
T02 >> 1463082544.88731003 Get neighbors (108.20229s) started
T02 << 1463082547.24673295 Get neighbors (110.56172s) stopped
T02 >> 1463082547.24703503 broadcast dH (15.24556s) started
T02 << 1463082547.52067208 broadcast dH (15.51920s) stopped
T02 << 1463082547.52072310 Prepare TCI loop (126.13874s) stopped
T02 >> 1463082547.52074289 Not so complicated loop (322.26115s) started
T02 << 1463082554.17049098 Not so complicated loop (328.91090s) stopped
T02 >> 1463082554.31997705 Complicated loop (676.12357s) started
T02 << 1463082568.18697810 Complicated loop (689.99057s) stopped
T02 >> 1463082568.19979000 Wait for sum (0.00542s) started
T02 << 1463082568.19988298 Wait for sum (0.00551s) stopped
T02 << 1463082568.19989800 LCAO forces (3540.77873s) stopped
T02 << 1463082585.25503707 Force calculation (4384.68704s) stopped
T02 >> 1463082585.27442908 Initialization (6644.39904s) started
T02 << 1463082585.27465510 Initialization (6644.39927s) stopped
T02 >> 1463082585.27493691 Initialization (6644.39929s) started
T02 << 1463082585.27508593 Initialization (6644.39944s) stopped
T02 >> 1463082585.27523398 Initialization (6644.39945s) started
T02 << 1463082585.27537990 Initialization (6644.39960s) stopped
T02 >> 1463082605.66250300 Initialization (6644.39962s) started
T02 >> 1463082605.75887489 Basic WFS set positions (6.08779s) started
T02 >> 1463082605.75889802 Redistribute (0.01610s) started
T02 << 1463082605.75903201 Redistribute (0.01623s) stopped
T02 << 1463082605.90465403 Basic WFS set positions (6.23357s) stopped
T02 >> 1463082605.90470409 Basis functions set positions (109.32386s) started
T02 << 1463082608.18930888 Basis functions set positions (111.60847s) stopped
T02 >> 1463082608.19347000 TCI: Calculate S, T, P (1013.62474s) started
T02 << 1463082629.94173789 TCI: Calculate S, T, P (1035.37301s) stopped
T02 >> 1463082629.94185209 blocked summation (1675.07346s) started
T02 << 1463082669.79829001 blocked summation (1714.92990s) stopped
T02 >> 1463082669.80740690 Scalapack redistribute (231.43978s) started
T02 << 1463082674.72265100 Scalapack redistribute (236.35502s) stopped
T02 >> 1463082674.72375798 blocked summation (1714.92994s) started
T02 << 1463082675.65915298 blocked summation (1715.86534s) stopped
T02 >> 1463082675.66804910 Scalapack redistribute (236.35508s) started
T02 << 1463082676.03096700 Scalapack redistribute (236.71800s) stopped
T02 >> 1463082676.03332496 Redistribute (0.07241s) started
T02 << 1463082676.03413892 Redistribute (0.07322s) stopped
T02 >> 1463082677.89854097 Redistribute (0.07324s) started
T02 << 1463082677.89922309 Redistribute (0.07392s) stopped
T02 >> 1463082677.91663003 LCAO WFS Initialize (3505.89322s) started
T02 >> 1463082677.91668510 Density initialize from wavefunctions (726.06076s) started
T02 >> 1463082677.92072201 Calculate density matrix (499.29138s) started
T02 << 1463082687.75962210 Calculate density matrix (509.13028s) stopped
T02 >> 1463082687.75970292 Construct density (66.88385s) started
T02 << 1463082689.09859800 Construct density (68.22275s) stopped
T02 >> 1463082689.11300492 Symmetrize density (0.00414s) started
T02 << 1463082689.11307311 Symmetrize density (0.00421s) stopped
T02 << 1463082692.28629398 Density initialize from wavefunctions (740.43037s) stopped
T02 >> 1463082692.28664589 Hamiltonian (2778.83958s) started
T02 >> 1463082692.28666306 vbar (1.25085s) started
T02 << 1463082692.31281400 vbar (1.27700s) stopped
T02 >> 1463082692.31291509 XC 3D grid (1414.31231s) started
T02 >> 1463082692.73239303 van der Waals (1368.87517s) started
T02 >> 1463082692.84172010 semilocal (278.10595s) started
T02 << 1463082698.29233909 semilocal (283.55656s) stopped
T02 >> 1463082698.35762000 redistribute (135.21342s) started
T02 << 1463082699.29517293 redistribute (136.15097s) stopped
T02 >> 1463082699.29526806 libvdwxc nonlocal (946.55709s) started
T02 << 1463082717.70294094 libvdwxc nonlocal (964.96476s) stopped
T02 >> 1463082717.70301509 redistribute (136.15101s) started
T02 << 1463082719.56709099 redistribute (138.01508s) stopped
T02 << 1463082719.56871891 van der Waals (1395.71149s) stopped
T02 << 1463082719.98104310 XC 3D grid (1441.98044s) stopped
T02 >> 1463082719.98108506 Poisson (537.10842s) started
T02 << 1463082729.46424103 Poisson (546.59158s) stopped
T02 >> 1463082729.46433997 Hartree integrate/restrict (19.51105s) started
T02 << 1463082729.50226498 Hartree integrate/restrict (19.54897s) stopped
T02 >> 1463082729.50232100 Hartree integrate/restrict (19.54901s) started
T02 << 1463082729.83215189 Hartree integrate/restrict (19.87884s) stopped
T02 >> 1463082729.83223009 Atomic (484.25345s) started
T02 >> 1463082729.83551311 XC Correction (0.00197s) started
T02 << 1463082729.83553505 XC Correction (0.00199s) stopped
T02 << 1463082741.20157599 Atomic (495.62279s) stopped
T02 >> 1463082741.20172191 Communicate (322.36326s) started
T02 << 1463082749.86560011 Communicate (331.02714s) stopped
T02 << 1463082749.86563611 Hamiltonian (2836.41857s) stopped
T02 << 1463082749.86564994 LCAO WFS Initialize (3577.84224s) stopped
T02 << 1463082749.87806892 Initialization (6788.61518s) stopped
T02 >> 1463082749.90552497 SCF-cycle (34135.93561s) started
T02 >> 1463082749.90557194 LCAO eigensolver (18651.27557s) started
T02 >> 1463082749.90558600 Potential matrix (397.65900s) started
T02 << 1463082751.34514189 Potential matrix (399.09856s) stopped
T02 >> 1463082751.34521198 DistributedAtomicCorrection (211.96412s) started
T02 << 1463082752.13349009 DistributedAtomicCorrection (212.75240s) stopped
T02 >> 1463082752.13353610 Distribute overlap matrix (1911.04975s) started
T02 >> 1463082752.13358092 blocked summation (1371.57727s) started
T02 << 1463082757.55158210 blocked summation (1376.99527s) stopped
T02 >> 1463082757.56133699 Scalapack redistribute (536.80145s) started
T02 << 1463082759.45357990 Scalapack redistribute (538.69370s) stopped
T02 << 1463082759.45367193 Distribute overlap matrix (1918.36988s) stopped
T02 >> 1463082759.45817709 Blacs Orbital Layouts (15367.50528s) started
T02 >> 1463082759.46638894 General diagonalize (15283.42766s) started
T02 << 1463082814.48963404 General diagonalize (15338.45091s) stopped
T02 >> 1463082814.48967910 Redistribute coefs (1.28342s) started
T02 << 1463082814.49414992 Redistribute coefs (1.28789s) stopped
T02 >> 1463082814.49419093 Send coefs to domains (80.41310s) started
T02 << 1463082814.60196900 Send coefs to domains (80.52088s) stopped
T02 << 1463082814.60234499 Blacs Orbital Layouts (15422.64945s) stopped
T02 >> 1463082814.60237789 Calculate projections (761.76985s) started
T02 << 1463082817.41627693 Calculate projections (764.58375s) stopped
T02 << 1463082817.41665506 LCAO eigensolver (18718.78666s) stopped
T02 >> 1463082818.58399010 Density (4231.30423s) started
T02 >> 1463082818.58400512 Pseudo density (3493.91160s) started
T02 >> 1463082818.58700299 Calculate density matrix (3188.37673s) started
T02 << 1463082833.99420404 Calculate density matrix (3203.78393s) stopped
T02 >> 1463082833.99425912 Construct density (300.99325s) started
T02 << 1463082835.33494806 Construct density (302.33394s) stopped
T02 >> 1463082835.35144091 Symmetrize density (0.01881s) started
T02 << 1463082835.35149598 Symmetrize density (0.01887s) stopped
T02 << 1463082835.35378194 Pseudo density (3510.68138s) stopped
T02 >> 1463082835.35383701 Atomic density matrices (646.93975s) started
T02 << 1463082838.21864510 Atomic density matrices (649.80456s) stopped
T02 >> 1463082838.21867800 Multipole moments (2.44188s) started
T02 << 1463082838.23197389 Multipole moments (2.45518s) stopped
T02 >> 1463082838.23199797 Normalize (1.44845s) started
T02 << 1463082838.23835611 Normalize (1.45481s) stopped
T02 >> 1463082838.23839593 Mix (86.54529s) started
T02 << 1463082838.61432791 Mix (86.92122s) stopped
T02 << 1463082838.61437297 Density (4251.33462s) stopped
T02 >> 1463082838.61439610 Hamiltonian (10877.40223s) started
T02 >> 1463082838.61440992 vbar (5.53425s) started
T02 << 1463082838.63287997 vbar (5.55272s) stopped
T02 >> 1463082838.63298798 XC 3D grid (6245.81596s) started
T02 >> 1463082839.10646009 van der Waals (6043.16757s) started
T02 >> 1463082839.21057391 semilocal (1216.50018s) started
T02 << 1463082844.55385900 semilocal (1221.84347s) stopped
T02 >> 1463082844.62118912 redistribute (616.09242s) started
T02 << 1463082845.64839005 redistribute (617.11962s) stopped
T02 >> 1463082845.64843202 libvdwxc nonlocal (4170.69267s) started
T02 << 1463082863.66716909 libvdwxc nonlocal (4188.71141s) stopped
T02 >> 1463082863.66723704 redistribute (617.11965s) started
T02 << 1463082865.58124304 redistribute (619.03366s) stopped
T02 << 1463082865.58297110 van der Waals (6069.64408s) stopped
T02 << 1463082865.98765707 XC 3D grid (6273.17063s) stopped
T02 >> 1463082865.98769808 Poisson (1203.89342s) started
T02 << 1463082870.34462190 Poisson (1208.25034s) stopped
T02 >> 1463082870.34468102 Hartree integrate/restrict (84.63043s) started
T02 << 1463082870.38367510 Hartree integrate/restrict (84.66942s) stopped
T02 >> 1463082870.38373208 Hartree integrate/restrict (84.66946s) started
T02 << 1463082870.71877289 Hartree integrate/restrict (85.00450s) stopped
T02 >> 1463082870.71884489 Atomic (1953.58817s) started
T02 >> 1463082870.72151303 XC Correction (0.00807s) started
T02 << 1463082870.72153807 XC Correction (0.00809s) stopped
T02 << 1463082882.09226990 Atomic (1964.96160s) stopped
T02 >> 1463082882.09239006 Communicate (1383.87801s) started
T02 << 1463082890.85223603 Communicate (1392.63785s) stopped
T02 << 1463082890.85227609 Hamiltonian (10929.64011s) stopped
T02 >> 1463082890.85230088 LCAO eigensolver (18718.78668s) started
T02 >> 1463082890.85231400 Potential matrix (399.09860s) started
T02 << 1463082892.29206204 Potential matrix (400.53835s) stopped
T02 >> 1463082892.29214907 DistributedAtomicCorrection (212.75243s) started
T02 << 1463082893.08294106 DistributedAtomicCorrection (213.54323s) stopped
T02 >> 1463082893.08298492 Distribute overlap matrix (1918.36989s) started
T02 >> 1463082893.08303308 blocked summation (1376.99533s) started
T02 << 1463082898.42105198 blocked summation (1382.33334s) stopped
T02 >> 1463082898.43051291 Scalapack redistribute (538.69376s) started
T02 << 1463082900.36599112 Scalapack redistribute (540.62923s) stopped
T02 << 1463082900.36608505 Distribute overlap matrix (1925.65299s) stopped
T02 >> 1463082900.37050509 Blacs Orbital Layouts (15422.64947s) started
T02 >> 1463082900.37877107 General diagonalize (15338.45094s) started
T02 << 1463082954.79555392 General diagonalize (15392.86772s) stopped
T02 >> 1463082954.79559588 Redistribute coefs (1.28792s) started
T02 << 1463082954.80022001 Redistribute coefs (1.29255s) stopped
T02 >> 1463082954.80026007 Send coefs to domains (80.52092s) started
T02 << 1463082954.98133397 Send coefs to domains (80.70199s) stopped
T02 << 1463082954.98171091 Blacs Orbital Layouts (15477.26067s) stopped
T02 >> 1463082954.98174191 Calculate projections (764.58380s) started
T02 << 1463082957.79102206 Calculate projections (767.39308s) stopped
T02 << 1463082957.79138803 LCAO eigensolver (18785.72576s) stopped
T02 >> 1463082958.98314500 Density (4251.33463s) started
T02 >> 1463082958.98316097 Pseudo density (3510.68142s) started
T02 >> 1463082958.98573303 Calculate density matrix (3203.78397s) started
T02 << 1463082973.13671589 Calculate density matrix (3217.93495s) stopped
T02 >> 1463082973.13676596 Construct density (302.33399s) started
T02 << 1463082974.47678208 Construct density (303.67401s) stopped
T02 >> 1463082974.49321198 Symmetrize density (0.01889s) started
T02 << 1463082974.49326801 Symmetrize density (0.01894s) stopped
T02 << 1463082974.49554205 Pseudo density (3526.19380s) stopped
T02 >> 1463082974.49559689 Atomic density matrices (649.80458s) started
T02 << 1463082977.33383107 Atomic density matrices (652.64282s) stopped
T02 >> 1463082977.33386397 Multipole moments (2.45519s) started
T02 << 1463082977.34845090 Multipole moments (2.46978s) stopped
T02 >> 1463082977.34847593 Normalize (1.45484s) started
T02 << 1463082977.35459208 Normalize (1.46096s) stopped
T02 >> 1463082977.35464096 Mix (86.92126s) started
T02 << 1463082977.74633408 Mix (87.31296s) stopped
T02 << 1463082977.74639297 Density (4270.09787s) stopped
T02 >> 1463082977.74641991 Hamiltonian (10929.64012s) started
T02 >> 1463082977.74643493 vbar (5.55278s) started
T02 << 1463082977.77257609 vbar (5.57892s) stopped
T02 >> 1463082977.77274299 XC 3D grid (6273.17067s) started
T02 >> 1463082978.23213506 van der Waals (6069.64412s) started
T02 >> 1463082978.33785701 semilocal (1221.84354s) started
T02 << 1463082983.81501198 semilocal (1227.32070s) stopped
T02 >> 1463082983.87979507 redistribute (619.03370s) started
T02 << 1463082984.78239799 redistribute (619.93630s) stopped
T02 >> 1463082984.78243995 libvdwxc nonlocal (4188.71146s) started
T02 << 1463083003.53457594 libvdwxc nonlocal (4207.46359s) stopped
T02 >> 1463083003.53466797 redistribute (619.93634s) started
T02 << 1463083005.59583807 redistribute (621.99751s) stopped
T02 << 1463083005.59732103 van der Waals (6097.00930s) stopped
T02 << 1463083006.03484511 XC 3D grid (6301.43277s) stopped
T02 >> 1463083006.03488493 Poisson (1208.25038s) started
T02 << 1463083010.45160389 Poisson (1212.66710s) stopped
T02 >> 1463083010.45168400 Hartree integrate/restrict (85.00453s) started
T02 << 1463083010.49955511 Hartree integrate/restrict (85.05240s) stopped
T02 >> 1463083010.49960804 Hartree integrate/restrict (85.05244s) started
T02 << 1463083010.82586408 Hartree integrate/restrict (85.37869s) stopped
T02 >> 1463083010.82594991 Atomic (1964.96162s) started
T02 >> 1463083010.82909703 XC Correction (0.00810s) started
T02 << 1463083010.82912707 XC Correction (0.00813s) stopped
T02 << 1463083022.15061212 Atomic (1976.28628s) stopped
T02 >> 1463083022.15075207 Communicate (1392.63788s) started
T02 << 1463083030.85769010 Communicate (1401.34482s) stopped
T02 << 1463083030.85773993 Hamiltonian (10982.75144s) stopped
T02 >> 1463083030.85776496 LCAO eigensolver (18785.72578s) started
T02 >> 1463083030.85777712 Potential matrix (400.53840s) started
T02 << 1463083032.30708599 Potential matrix (401.98770s) stopped
T02 >> 1463083032.30717301 DistributedAtomicCorrection (213.54326s) started
T02 << 1463083033.11638188 DistributedAtomicCorrection (214.35247s) stopped
T02 >> 1463083033.11650896 Distribute overlap matrix (1925.65301s) started
T02 >> 1463083033.11653590 blocked summation (1382.33337s) started
T02 << 1463083038.45696592 blocked summation (1387.67380s) stopped
T02 >> 1463083038.46637893 Scalapack redistribute (540.62929s) started
T02 << 1463083040.34405899 Scalapack redistribute (542.50697s) stopped
T02 << 1463083040.34418511 Distribute overlap matrix (1932.88068s) stopped
T02 >> 1463083040.34833288 Blacs Orbital Layouts (15477.26069s) started
T02 >> 1463083040.35705090 General diagonalize (15392.86776s) started
T02 << 1463083097.39995289 General diagonalize (15449.91066s) stopped
T02 >> 1463083097.40000510 Redistribute coefs (1.29258s) started
T02 << 1463083097.40526700 Redistribute coefs (1.29784s) stopped
T02 >> 1463083097.40531492 Send coefs to domains (80.70203s) started
T02 << 1463083097.86422610 Send coefs to domains (81.16094s) stopped
T02 << 1463083097.86480188 Blacs Orbital Layouts (15534.77716s) stopped
T02 >> 1463083097.86483312 Calculate projections (767.39313s) started
T02 << 1463083100.66288900 Calculate projections (770.19119s) stopped
T02 << 1463083100.66325212 LCAO eigensolver (18855.53127s) stopped
T02 >> 1463083101.84468889 Density (4270.09789s) started
T02 >> 1463083101.84470701 Pseudo density (3526.19385s) started
T02 >> 1463083101.84709501 Calculate density matrix (3217.93499s) started
T02 << 1463083116.03538609 Calculate density matrix (3232.12328s) stopped
T02 >> 1463083116.03545690 Construct density (303.67405s) started
T02 << 1463083117.37138391 Construct density (305.00998s) stopped
T02 >> 1463083117.38552690 Symmetrize density (0.01896s) started
T02 << 1463083117.38559508 Symmetrize density (0.01903s) stopped
T02 << 1463083117.38757300 Pseudo density (3541.73671s) stopped
T02 >> 1463083117.38764501 Atomic density matrices (652.64284s) started
T02 << 1463083120.16090202 Atomic density matrices (655.41610s) stopped
T02 >> 1463083120.16094995 Multipole moments (2.46980s) started
T02 << 1463083120.17389202 Multipole moments (2.48274s) stopped
T02 >> 1463083120.17391801 Normalize (1.46099s) started
T02 << 1463083120.17991495 Normalize (1.46699s) stopped
T02 >> 1463083120.18004489 Mix (87.31301s) started
T02 << 1463083120.57920694 Mix (87.71218s) stopped
T02 << 1463083120.57928109 Density (4288.83248s) stopped
T02 >> 1463083120.57931304 Hamiltonian (10982.75145s) started
T02 >> 1463083120.57932901 vbar (5.57903s) started
T02 << 1463083120.60437703 vbar (5.60408s) stopped
T02 >> 1463083120.60455489 XC 3D grid (6301.43280s) started
T02 >> 1463083121.07431006 van der Waals (6097.00938s) started
T02 >> 1463083121.18159103 semilocal (1227.32077s) started
T02 << 1463083126.62029004 semilocal (1232.75947s) stopped
T02 >> 1463083126.69261408 redistribute (621.99758s) started
T02 << 1463083127.64177299 redistribute (622.94674s) stopped
T02 >> 1463083127.64189911 libvdwxc nonlocal (4207.46367s) started
T02 << 1463083146.35830092 libvdwxc nonlocal (4226.18007s) stopped
T02 >> 1463083146.35838389 redistribute (622.94678s) started
T02 << 1463083148.04025793 redistribute (624.62865s) stopped
T02 << 1463083148.04217911 van der Waals (6123.97725s) stopped
T02 << 1463083148.45214701 XC 3D grid (6329.28039s) stopped
T02 >> 1463083148.45221090 Poisson (1212.66716s) started
T02 << 1463083152.83705902 Poisson (1217.05200s) stopped
T02 >> 1463083152.83716989 Hartree integrate/restrict (85.37873s) started
T02 << 1463083152.87866807 Hartree integrate/restrict (85.42023s) stopped
T02 >> 1463083152.87872291 Hartree integrate/restrict (85.42026s) started
T02 << 1463083153.22799802 Hartree integrate/restrict (85.76954s) stopped
T02 >> 1463083153.22809410 Atomic (1976.28631s) started
T02 >> 1463083153.23124504 XC Correction (0.00815s) started
T02 << 1463083153.23126507 XC Correction (0.00817s) stopped
T02 << 1463083164.19330907 Atomic (1987.25152s) stopped
T02 >> 1463083164.19344592 Communicate (1401.34486s) started
T02 << 1463083172.49728894 Communicate (1409.64870s) stopped
T02 << 1463083172.49731994 Hamiltonian (11034.66946s) stopped
T02 >> 1463083172.49734306 LCAO eigensolver (18855.53129s) started
T02 >> 1463083172.49735594 Potential matrix (401.98775s) started
T02 << 1463083173.93561602 Potential matrix (403.42601s) stopped
T02 >> 1463083173.93570495 DistributedAtomicCorrection (214.35251s) started
T02 << 1463083174.75327611 DistributedAtomicCorrection (215.17009s) stopped
T02 >> 1463083174.75340009 Distribute overlap matrix (1932.88069s) started
T02 >> 1463083174.75342607 blocked summation (1387.67385s) started
T02 << 1463083180.08952308 blocked summation (1393.00994s) stopped
T02 >> 1463083180.09887195 Scalapack redistribute (542.50705s) started
T02 << 1463083182.09949398 Scalapack redistribute (544.50767s) stopped
T02 << 1463083182.09958792 Distribute overlap matrix (1940.22688s) stopped
T02 >> 1463083182.10374904 Blacs Orbital Layouts (15534.77718s) started
T02 >> 1463083182.11212993 General diagonalize (15449.91071s) started
T02 << 1463083236.12942290 General diagonalize (15503.92800s) stopped
T02 >> 1463083236.12946701 Redistribute coefs (1.29788s) started
T02 << 1463083236.13468099 Redistribute coefs (1.30309s) stopped
T02 >> 1463083236.13472104 Send coefs to domains (81.16099s) started
T02 << 1463083236.37332201 Send coefs to domains (81.39959s) stopped
T02 << 1463083236.37383294 Blacs Orbital Layouts (15589.04727s) stopped
T02 >> 1463083236.37386608 Calculate projections (770.19125s) started
T02 << 1463083239.17892003 Calculate projections (772.99630s) stopped
T02 << 1463083239.17931294 LCAO eigensolver (18922.21326s) stopped
T02 >> 1463083240.36244512 Density (4288.83250s) started
T02 >> 1463083240.36245990 Pseudo density (3541.73677s) started
T02 >> 1463083240.36608005 Calculate density matrix (3232.12333s) started
T02 << 1463083255.09560108 Calculate density matrix (3246.85285s) stopped
T02 >> 1463083255.09566593 Construct density (305.01005s) started
T02 << 1463083256.43838310 Construct density (306.35276s) stopped
T02 >> 1463083256.45660400 Symmetrize density (0.01905s) started
T02 << 1463083256.45666409 Symmetrize density (0.01911s) stopped
T02 << 1463083256.45894098 Pseudo density (3557.83325s) stopped
T02 >> 1463083256.45899510 Atomic density matrices (655.41613s) started
T02 << 1463083259.38697505 Atomic density matrices (658.34411s) stopped
T02 >> 1463083259.38701510 Multipole moments (2.48276s) started
T02 << 1463083259.40049911 Multipole moments (2.49624s) stopped
T02 >> 1463083259.40052295 Normalize (1.46709s) started
T02 << 1463083259.40686393 Normalize (1.47343s) stopped
T02 >> 1463083259.40691090 Mix (87.71225s) started
T02 << 1463083259.86349607 Mix (88.16883s) stopped
T02 << 1463083259.86354589 Density (4308.33360s) stopped
T02 >> 1463083259.86357594 Hamiltonian (11034.66947s) started
T02 >> 1463083259.86359191 vbar (5.60418s) started
T02 << 1463083259.89086604 vbar (5.63146s) stopped
T02 >> 1463083259.89099789 XC 3D grid (6329.28045s) started
T02 >> 1463083260.49822402 van der Waals (6123.97730s) started
T02 >> 1463083260.60438800 semilocal (1232.75956s) started
T02 << 1463083266.07591510 semilocal (1238.23108s) stopped
T02 >> 1463083266.14573598 redistribute (624.62871s) started
T02 << 1463083267.03137589 redistribute (625.51435s) stopped
T02 >> 1463083267.03150296 libvdwxc nonlocal (4226.18013s) started
T02 << 1463083285.66628289 libvdwxc nonlocal (4244.81491s) stopped
T02 >> 1463083285.66633797 redistribute (625.51438s) started
T02 << 1463083287.26258492 redistribute (627.11063s) stopped
T02 << 1463083287.26373506 van der Waals (6150.74281s) stopped
T02 << 1463083287.69606805 XC 3D grid (6357.08552s) stopped
T02 >> 1463083287.69611812 Poisson (1217.05209s) started
T02 << 1463083292.10196805 Poisson (1221.45794s) stopped
T02 >> 1463083292.10205412 Hartree integrate/restrict (85.76958s) started
T02 << 1463083292.14112091 Hartree integrate/restrict (85.80865s) stopped
T02 >> 1463083292.14122009 Hartree integrate/restrict (85.80872s) started
T02 << 1463083292.47168708 Hartree integrate/restrict (86.13918s) stopped
T02 >> 1463083292.47176099 Atomic (1987.25155s) started
T02 >> 1463083292.47424507 XC Correction (0.00818s) started
T02 << 1463083292.47426391 XC Correction (0.00820s) stopped
T02 << 1463083302.96669006 Atomic (1997.74648s) stopped
T02 >> 1463083302.96680093 Communicate (1409.64872s) started
T02 << 1463083310.95237803 Communicate (1417.63430s) stopped
T02 << 1463083310.95240998 Hamiltonian (11085.75830s) stopped
T02 >> 1463083310.95243311 LCAO eigensolver (18922.21327s) started
T02 >> 1463083310.95244598 Potential matrix (403.42606s) started
T02 << 1463083312.39135790 Potential matrix (404.86498s) stopped
T02 >> 1463083312.39142799 DistributedAtomicCorrection (215.17013s) started
T02 << 1463083313.20057392 DistributedAtomicCorrection (215.97927s) stopped
T02 >> 1463083313.20068192 Distribute overlap matrix (1940.22690s) started
T02 >> 1463083313.20070601 blocked summation (1393.00998s) started
T02 << 1463083318.57405996 blocked summation (1398.38334s) stopped
T02 >> 1463083318.58298612 Scalapack redistribute (544.50773s) started
T02 << 1463083320.53443098 Scalapack redistribute (546.45918s) stopped
T02 << 1463083320.53451991 Distribute overlap matrix (1947.56073s) stopped
T02 >> 1463083320.53901505 Blacs Orbital Layouts (15589.04728s) started
T02 >> 1463083320.54727197 General diagonalize (15503.92803s) started
T02 << 1463083377.49604106 General diagonalize (15560.87680s) stopped
T02 >> 1463083377.49608397 Redistribute coefs (1.30312s) started
T02 << 1463083377.50079608 Redistribute coefs (1.30783s) stopped
T02 >> 1463083377.50083590 Send coefs to domains (81.39963s) started
T02 << 1463083377.77037692 Send coefs to domains (81.66917s) stopped
T02 << 1463083377.77073002 Blacs Orbital Layouts (15646.27900s) stopped
T02 >> 1463083377.77076292 Calculate projections (772.99635s) started
T02 << 1463083380.57516694 Calculate projections (775.80075s) stopped
T02 << 1463083380.57535696 LCAO eigensolver (18991.83620s) stopped
T02 << 1463083381.79509091 SCF-cycle (34767.82518s) stopped
T02 >> 1463083387.09496689 Force calculation (4384.68707s) started
T02 >> 1463083387.09503388 LCAO forces (3540.77874s) started
T02 >> 1463083387.09538794 Initial (0.00119s) started
T02 << 1463083387.09539890 Initial (0.00120s) stopped
T02 >> 1463083387.10230088 Get density matrix (1891.68010s) started
T02 << 1463083396.27286792 Get density matrix (1900.85067s) stopped
T02 >> 1463083396.27291012 Potential (496.19806s) started
T02 << 1463083405.96846700 Potential (505.89362s) stopped
T02 >> 1463083405.96852303 Get density matrix (1900.85070s) started
T02 << 1463083433.93698597 Get density matrix (1928.81917s) stopped
T02 >> 1463083433.93704104 Prepare TCI loop (126.13875s) started
T02 >> 1463083433.93754697 Get neighbors (110.56177s) started
T02 << 1463083435.97677207 Get neighbors (112.60099s) stopped
T02 >> 1463083435.97715306 broadcast dH (15.51923s) started
T02 << 1463083436.54127502 broadcast dH (16.08335s) stopped
T02 << 1463083436.54131794 Prepare TCI loop (128.74303s) stopped
T02 >> 1463083436.54133701 Not so complicated loop (328.91094s) started
T02 << 1463083442.79268408 Not so complicated loop (335.16229s) stopped
T02 >> 1463083442.91875696 Complicated loop (689.99061s) started
T02 << 1463083456.16201305 Complicated loop (703.23386s) stopped
T02 >> 1463083456.17668605 Wait for sum (0.00553s) started
T02 << 1463083456.17677808 Wait for sum (0.00562s) stopped
T02 << 1463083456.17679310 LCAO forces (3609.86050s) stopped
T02 << 1463083473.19530392 Force calculation (4470.78740s) stopped
T02 >> 1463083473.21373010 Initialization (6788.61520s) started
T02 << 1463083473.21393299 Initialization (6788.61540s) stopped
T02 >> 1463083473.21432996 Initialization (6788.61542s) started
T02 << 1463083473.21447492 Initialization (6788.61557s) stopped
T02 >> 1463083473.21462107 Initialization (6788.61558s) started
T02 << 1463083473.21476793 Initialization (6788.61573s) stopped
T02 >> 1463083493.54943895 Initialization (6788.61575s) started
T02 >> 1463083493.64409900 Basic WFS set positions (6.23359s) started
T02 >> 1463083493.64412308 Redistribute (0.01624s) started
T02 << 1463083493.64425802 Redistribute (0.01638s) stopped
T02 << 1463083493.78932190 Basic WFS set positions (6.37881s) stopped
T02 >> 1463083493.78937006 Basis functions set positions (111.60850s) started
T02 << 1463083496.05856991 Basis functions set positions (113.87770s) stopped
T02 >> 1463083496.06235194 TCI: Calculate S, T, P (1035.37305s) started
T02 << 1463083517.31743407 TCI: Calculate S, T, P (1056.62813s) stopped
T02 >> 1463083517.31753898 blocked summation (1715.86538s) started
T02 << 1463083558.69346094 blocked summation (1757.24130s) stopped
T02 >> 1463083558.70276093 Scalapack redistribute (236.71804s) started
T02 << 1463083563.47960496 Scalapack redistribute (241.49489s) stopped
T02 >> 1463083563.48089194 blocked summation (1757.24133s) started
T02 << 1463083564.33540201 blocked summation (1758.09584s) stopped
T02 >> 1463083564.34441996 Scalapack redistribute (241.49493s) started
T02 << 1463083564.80481696 Scalapack redistribute (241.95532s) stopped
T02 >> 1463083564.80689907 Redistribute (0.07394s) started
T02 << 1463083564.80766797 Redistribute (0.07471s) stopped
T02 >> 1463083566.68408298 Redistribute (0.07473s) started
T02 << 1463083566.68467307 Redistribute (0.07532s) stopped
T02 >> 1463083566.70006490 LCAO WFS Initialize (3577.84225s) started
T02 >> 1463083566.70012093 Density initialize from wavefunctions (740.43043s) started
T02 >> 1463083566.70620108 Calculate density matrix (509.13034s) started
T02 << 1463083576.54884005 Calculate density matrix (518.97298s) stopped
T02 >> 1463083576.54889393 Construct density (68.22281s) started
T02 << 1463083577.88613605 Construct density (69.56006s) stopped
T02 >> 1463083577.90156198 Symmetrize density (0.00423s) started
T02 << 1463083577.90161610 Symmetrize density (0.00428s) stopped
T02 << 1463083581.17139292 Density initialize from wavefunctions (754.90171s) stopped
T02 >> 1463083581.17164397 Hamiltonian (2836.41858s) started
T02 >> 1463083581.17166209 vbar (1.27706s) started
T02 << 1463083581.19845295 vbar (1.30386s) stopped
T02 >> 1463083581.19860697 XC 3D grid (1441.98047s) started
T02 >> 1463083581.64231801 van der Waals (1395.71155s) started
T02 >> 1463083581.74550509 semilocal (283.55664s) started
T02 << 1463083587.15431905 semilocal (288.96545s) stopped
T02 >> 1463083587.23353410 redistribute (138.01516s) started
T02 << 1463083588.18907809 redistribute (138.97070s) stopped
T02 >> 1463083588.18912005 libvdwxc nonlocal (964.96481s) started
T02 << 1463083606.50382090 libvdwxc nonlocal (983.27951s) stopped
T02 >> 1463083606.50387406 redistribute (138.97073s) started
T02 << 1463083608.36352301 redistribute (140.83038s) stopped
T02 << 1463083608.36480403 van der Waals (1422.43404s) stopped
T02 << 1463083608.79159188 XC 3D grid (1469.57346s) stopped
T02 >> 1463083608.79163909 Poisson (546.59165s) started
T02 << 1463083618.97973108 Poisson (556.77975s) stopped
T02 >> 1463083618.97986197 Hartree integrate/restrict (19.87887s) started
T02 << 1463083619.01563096 Hartree integrate/restrict (19.91464s) stopped
T02 >> 1463083619.01576495 Hartree integrate/restrict (19.91474s) started
T02 << 1463083619.34817195 Hartree integrate/restrict (20.24715s) stopped
T02 >> 1463083619.34825706 Atomic (495.62282s) started
T02 >> 1463083619.35146689 XC Correction (0.00200s) started
T02 << 1463083619.35148907 XC Correction (0.00202s) stopped
T02 << 1463083630.97718310 Atomic (507.25174s) stopped
T02 >> 1463083630.97732401 Communicate (331.02716s) started
T02 << 1463083640.32236004 Communicate (340.37220s) stopped
T02 << 1463083640.32238507 Hamiltonian (2895.56932s) stopped
T02 << 1463083640.32239699 LCAO WFS Initialize (3651.46459s) stopped
T02 << 1463083640.33443999 Initialization (6935.40075s) stopped
T02 >> 1463083640.36183095 SCF-cycle (34767.82520s) started
T02 >> 1463083640.36187911 LCAO eigensolver (18991.83622s) started
T02 >> 1463083640.36191010 Potential matrix (404.86502s) started
T02 << 1463083641.79967904 Potential matrix (406.30279s) stopped
T02 >> 1463083641.79974890 DistributedAtomicCorrection (215.97931s) started
T02 << 1463083642.59508896 DistributedAtomicCorrection (216.77465s) stopped
T02 >> 1463083642.59513307 Distribute overlap matrix (1947.56074s) started
T02 >> 1463083642.59517789 blocked summation (1398.38337s) started
T02 << 1463083648.17696905 blocked summation (1403.96516s) stopped
T02 >> 1463083648.18623090 Scalapack redistribute (546.45923s) started
T02 << 1463083649.81700706 Scalapack redistribute (548.09001s) stopped
T02 << 1463083649.81708789 Distribute overlap matrix (1954.78270s) stopped
T02 >> 1463083649.82195997 Blacs Orbital Layouts (15646.27902s) started
T02 >> 1463083649.83055902 General diagonalize (15560.87684s) started
T02 << 1463083707.06286693 General diagonalize (15618.10915s) stopped
T02 >> 1463083707.06291103 Redistribute coefs (1.30786s) started
T02 << 1463083707.06745291 Redistribute coefs (1.31240s) stopped
T02 >> 1463083707.06749201 Send coefs to domains (81.66921s) started
T02 << 1463083707.35462403 Send coefs to domains (81.95634s) stopped
T02 << 1463083707.35504699 Blacs Orbital Layouts (15703.81211s) stopped
T02 >> 1463083707.35508108 Calculate projections (775.80081s) started
T02 << 1463083710.14630795 Calculate projections (778.59203s) stopped
T02 << 1463083710.14667702 LCAO eigensolver (19061.62101s) stopped
T02 >> 1463083711.32305908 Density (4308.33361s) started
T02 >> 1463083711.32307291 Pseudo density (3557.83329s) started
T02 >> 1463083711.32612300 Calculate density matrix (3246.85290s) started
T02 << 1463083725.49588394 Calculate density matrix (3261.02266s) stopped
T02 >> 1463083725.49594307 Construct density (306.35281s) started
T02 << 1463083726.83939409 Construct density (307.69626s) stopped
T02 >> 1463083726.85370588 Symmetrize density (0.01913s) started
T02 << 1463083726.85376096 Symmetrize density (0.01918s) stopped
T02 << 1463083726.85563588 Pseudo density (3573.36585s) stopped
T02 >> 1463083726.85569406 Atomic density matrices (658.34413s) started
T02 << 1463083729.70975399 Atomic density matrices (661.19819s) stopped
T02 >> 1463083729.70978594 Multipole moments (2.49626s) started
T02 << 1463083729.72418308 Multipole moments (2.51066s) stopped
T02 >> 1463083729.72420597 Normalize (1.47347s) started
T02 << 1463083729.73013806 Normalize (1.47940s) stopped
T02 >> 1463083729.73018503 Mix (88.16888s) started
T02 << 1463083730.06038904 Mix (88.49909s) stopped
T02 << 1463083730.06044602 Density (4327.07100s) stopped
T02 >> 1463083730.06047106 Hamiltonian (11085.75832s) started
T02 >> 1463083730.06048608 vbar (5.63154s) started
T02 << 1463083730.07829690 vbar (5.64935s) stopped
T02 >> 1463083730.07840300 XC 3D grid (6357.08555s) started
T02 >> 1463083730.61771202 van der Waals (6150.74287s) started
T02 >> 1463083730.71995997 semilocal (1238.23114s) started
T02 << 1463083736.12827802 semilocal (1243.63945s) stopped
T02 >> 1463083736.19779611 redistribute (627.11069s) started
T02 << 1463083737.18946791 redistribute (628.10236s) stopped
T02 >> 1463083737.18951201 libvdwxc nonlocal (4244.81494s) started
T02 << 1463083755.44412804 libvdwxc nonlocal (4263.06956s) stopped
T02 >> 1463083755.44419098 redistribute (628.10239s) started
T02 << 1463083757.33517694 redistribute (629.99338s) stopped
T02 << 1463083757.33673096 van der Waals (6177.46189s) stopped
T02 << 1463083757.75422597 XC 3D grid (6384.76138s) stopped
T02 >> 1463083757.75426793 Poisson (1221.45800s) started
T02 << 1463083762.16707492 Poisson (1225.87081s) stopped
T02 >> 1463083762.16717100 Hartree integrate/restrict (86.13922s) started
T02 << 1463083762.20287991 Hartree integrate/restrict (86.17493s) stopped
T02 >> 1463083762.20303011 Hartree integrate/restrict (86.17503s) started
T02 << 1463083762.53757811 Hartree integrate/restrict (86.50958s) stopped
T02 >> 1463083762.53766704 Atomic (1997.74650s) started
T02 >> 1463083762.54026890 XC Correction (0.00821s) started
T02 << 1463083762.54028702 XC Correction (0.00823s) stopped
T02 << 1463083774.14980197 Atomic (2009.35864s) stopped
T02 >> 1463083774.14993000 Communicate (1417.63432s) started
T02 << 1463083783.46250606 Communicate (1426.94690s) stopped
T02 << 1463083783.46254301 Hamiltonian (11139.16039s) stopped
T02 >> 1463083783.46256804 LCAO eigensolver (19061.62103s) started
T02 >> 1463083783.46258092 Potential matrix (406.30282s) started
T02 << 1463083784.90228009 Potential matrix (407.74252s) stopped
T02 >> 1463083784.90234709 DistributedAtomicCorrection (216.77469s) started
T02 << 1463083785.70740509 DistributedAtomicCorrection (217.57975s) stopped
T02 >> 1463083785.70744991 Distribute overlap matrix (1954.78271s) started
T02 >> 1463083785.70749593 blocked summation (1403.96519s) started
T02 << 1463083791.23014903 blocked summation (1409.48784s) stopped
T02 >> 1463083791.24007010 Scalapack redistribute (548.09007s) started
T02 << 1463083792.96499205 Scalapack redistribute (549.81499s) stopped
T02 << 1463083792.96505308 Distribute overlap matrix (1962.04032s) stopped
T02 >> 1463083792.97084188 Blacs Orbital Layouts (15703.81213s) started
T02 >> 1463083792.97950697 General diagonalize (15618.10918s) started
T02 << 1463083849.13065600 General diagonalize (15674.26033s) stopped
T02 >> 1463083849.13070107 Redistribute coefs (1.31243s) started
T02 << 1463083849.13542700 Redistribute coefs (1.31716s) stopped
T02 >> 1463083849.13546705 Send coefs to domains (81.95639s) started
T02 << 1463083849.26091409 Send coefs to domains (82.08183s) stopped
T02 << 1463083849.26128793 Blacs Orbital Layouts (15760.10257s) stopped
T02 >> 1463083849.26131797 Calculate projections (778.59208s) started
T02 << 1463083852.06124592 Calculate projections (781.39201s) stopped
T02 << 1463083852.06158996 LCAO eigensolver (19130.22005s) stopped
T02 >> 1463083853.23042107 Density (4327.07101s) started
T02 >> 1463083853.23043489 Pseudo density (3573.36590s) started
T02 >> 1463083853.23310208 Calculate density matrix (3261.02269s) started
T02 << 1463083867.38901091 Calculate density matrix (3275.17860s) stopped
T02 >> 1463083867.38906598 Construct density (307.69631s) started
T02 << 1463083868.73157001 Construct density (309.03882s) stopped
T02 >> 1463083868.74583697 Symmetrize density (0.01920s) started
T02 << 1463083868.74589396 Symmetrize density (0.01925s) stopped
T02 << 1463083868.74774909 Pseudo density (3588.88322s) stopped
T02 >> 1463083868.74780607 Atomic density matrices (661.19822s) started
T02 << 1463083871.65433311 Atomic density matrices (664.10475s) stopped
T02 >> 1463083871.65436602 Multipole moments (2.51067s) started
T02 << 1463083871.66866112 Multipole moments (2.52497s) stopped
T02 >> 1463083871.66868496 Normalize (1.47943s) started
T02 << 1463083871.67470694 Normalize (1.48546s) stopped
T02 >> 1463083871.67475295 Mix (88.49914s) started
T02 << 1463083872.03770494 Mix (88.86209s) stopped
T02 << 1463083872.03775692 Density (4345.87835s) stopped
T02 >> 1463083872.03778195 Hamiltonian (11139.16040s) started
T02 >> 1463083872.03779697 vbar (5.64941s) started
T02 << 1463083872.05623198 vbar (5.66785s) stopped
T02 >> 1463083872.05632806 XC 3D grid (6384.76141s) started
T02 >> 1463083872.55873990 van der Waals (6177.46198s) started
T02 >> 1463083872.66595006 semilocal (1243.63951s) started
T02 << 1463083878.07755399 semilocal (1249.05112s) stopped
T02 >> 1463083878.14698100 redistribute (629.99342s) started
T02 << 1463083879.13022709 redistribute (630.97666s) stopped
T02 >> 1463083879.13027096 libvdwxc nonlocal (4263.06961s) started
T02 << 1463083897.54878211 libvdwxc nonlocal (4281.48812s) stopped
T02 >> 1463083897.54885006 redistribute (630.97670s) started
T02 << 1463083899.43105793 redistribute (632.85891s) stopped
T02 << 1463083899.43283105 van der Waals (6204.33607s) stopped
T02 << 1463083899.84052706 XC 3D grid (6412.54561s) stopped
T02 >> 1463083899.84056997 Poisson (1225.87088s) started
T02 << 1463083904.30566812 Poisson (1230.33598s) stopped
T02 >> 1463083904.30573010 Hartree integrate/restrict (86.50962s) started
T02 << 1463083904.34418988 Hartree integrate/restrict (86.54808s) stopped
T02 >> 1463083904.34432006 Hartree integrate/restrict (86.54818s) started
T02 << 1463083904.66737390 Hartree integrate/restrict (86.87123s) stopped
T02 >> 1463083904.66747189 Atomic (2009.35867s) started
T02 >> 1463083904.67021203 XC Correction (0.00824s) started
T02 << 1463083904.67024112 XC Correction (0.00827s) stopped
T02 << 1463083916.30037403 Atomic (2020.99157s) stopped
T02 >> 1463083916.30048800 Communicate (1426.94692s) started
T02 << 1463083925.50839710 Communicate (1436.15483s) stopped
T02 << 1463083925.50842905 Hamiltonian (11192.63105s) stopped
T02 >> 1463083925.50845098 LCAO eigensolver (19130.22008s) started
T02 >> 1463083925.50846291 Potential matrix (407.74256s) started
T02 << 1463083926.94261289 Potential matrix (409.17671s) stopped
T02 >> 1463083926.94269800 DistributedAtomicCorrection (217.57978s) started
T02 << 1463083927.75058603 DistributedAtomicCorrection (218.38767s) stopped
T02 >> 1463083927.75068903 Distribute overlap matrix (1962.04033s) started
T02 >> 1463083927.75071311 blocked summation (1409.48787s) started
T02 << 1463083933.34542298 blocked summation (1415.08258s) stopped
T02 >> 1463083933.35479689 Scalapack redistribute (549.81502s) started
T02 << 1463083935.07142401 Scalapack redistribute (551.53165s) stopped
T02 << 1463083935.07152796 Distribute overlap matrix (1969.36117s) stopped
T02 >> 1463083935.07609510 Blacs Orbital Layouts (15760.10259s) started
T02 >> 1463083935.08467007 General diagonalize (15674.26037s) started
T02 << 1463083991.37974000 General diagonalize (15730.55544s) stopped
T02 >> 1463083991.37979293 Redistribute coefs (1.31719s) started
T02 << 1463083991.38527393 Redistribute coefs (1.32267s) stopped
T02 >> 1463083991.38532305 Send coefs to domains (82.08187s) started
T02 << 1463083991.48761201 Send coefs to domains (82.18416s) stopped
T02 << 1463083991.48816109 Blacs Orbital Layouts (15816.51466s) stopped
T02 >> 1463083991.48819590 Calculate projections (781.39206s) started
T02 << 1463083994.28703403 Calculate projections (784.19090s) stopped
T02 << 1463083994.28747296 LCAO eigensolver (19198.99910s) stopped
T02 >> 1463083995.49287200 Density (4345.87836s) started
T02 >> 1463083995.49288893 Pseudo density (3588.88326s) started
T02 >> 1463083995.49630308 Calculate density matrix (3275.17864s) started
T02 << 1463084009.65834188 Calculate density matrix (3289.34068s) stopped
T02 >> 1463084009.65842199 Construct density (309.03887s) started
T02 << 1463084011.00983405 Construct density (310.39028s) stopped
T02 >> 1463084011.02650189 Symmetrize density (0.01927s) started
T02 << 1463084011.02657008 Symmetrize density (0.01934s) stopped
T02 << 1463084011.02892709 Pseudo density (3604.41930s) stopped
T02 >> 1463084011.02899790 Atomic density matrices (664.10477s) started
T02 << 1463084013.88800812 Atomic density matrices (666.96378s) stopped
T02 >> 1463084013.88805509 Multipole moments (2.52498s) started
T02 << 1463084013.90175390 Multipole moments (2.53868s) stopped
T02 >> 1463084013.90177894 Normalize (1.48549s) started
T02 << 1463084013.90823889 Normalize (1.49195s) stopped
T02 >> 1463084013.90828896 Mix (88.86214s) started
T02 << 1463084014.32064295 Mix (89.27450s) stopped
T02 << 1463084014.32068992 Density (4364.70618s) stopped
T02 >> 1463084014.32071805 Hamiltonian (11192.63106s) started
T02 >> 1463084014.32073402 vbar (5.66790s) started
T02 << 1463084014.34479594 vbar (5.69196s) stopped
T02 >> 1463084014.34491301 XC 3D grid (6412.54564s) started
T02 >> 1463084014.78799009 van der Waals (6204.33616s) started
T02 >> 1463084014.89498901 semilocal (1249.05119s) started
T02 << 1463084020.27601409 semilocal (1254.43222s) stopped
T02 >> 1463084020.34377694 redistribute (632.85899s) started
T02 << 1463084021.33433104 redistribute (633.84955s) stopped
T02 >> 1463084021.33446002 libvdwxc nonlocal (4281.48817s) started
T02 << 1463084040.14952302 libvdwxc nonlocal (4300.30323s) stopped
T02 >> 1463084040.14957905 redistribute (633.84959s) started
T02 << 1463084041.73980999 redistribute (635.43982s) stopped
T02 << 1463084041.74193501 van der Waals (6231.29011s) stopped
T02 << 1463084042.15196300 XC 3D grid (6440.35269s) stopped
T02 >> 1463084042.15201497 Poisson (1230.33602s) started
T02 << 1463084046.63737988 Poisson (1234.82139s) stopped
T02 >> 1463084046.63747597 Hartree integrate/restrict (86.87128s) started
T02 << 1463084046.69126701 Hartree integrate/restrict (86.92508s) stopped
T02 >> 1463084046.69132900 Hartree integrate/restrict (86.92512s) started
T02 << 1463084047.02469110 Hartree integrate/restrict (87.25848s) stopped
T02 >> 1463084047.02479792 Atomic (2020.99159s) started
T02 >> 1463084047.02798009 XC Correction (0.00829s) started
T02 << 1463084047.02800703 XC Correction (0.00831s) stopped
T02 << 1463084058.24112797 Atomic (2032.20792s) stopped
T02 >> 1463084058.24127197 Communicate (1436.15485s) started
T02 << 1463084067.14546609 Communicate (1445.05904s) stopped
T02 << 1463084067.14550805 Hamiltonian (11245.45585s) stopped
T02 >> 1463084067.14553595 LCAO eigensolver (19198.99912s) started
T02 >> 1463084067.14554906 Potential matrix (409.17676s) started
T02 << 1463084068.59582996 Potential matrix (410.62704s) stopped
T02 >> 1463084068.59591794 DistributedAtomicCorrection (218.38771s) started
T02 << 1463084069.43445706 DistributedAtomicCorrection (219.22625s) stopped
T02 >> 1463084069.43459010 Distribute overlap matrix (1969.36118s) started
T02 >> 1463084069.43461490 blocked summation (1415.08262s) started
T02 << 1463084074.97251797 blocked summation (1420.62052s) stopped
T02 >> 1463084074.98207593 Scalapack redistribute (551.53172s) started
T02 << 1463084076.61607194 Scalapack redistribute (553.16571s) stopped
T02 << 1463084076.61617088 Distribute overlap matrix (1976.54276s) stopped
T02 >> 1463084076.62124395 Blacs Orbital Layouts (15816.51468s) started
T02 >> 1463084076.62969208 General diagonalize (15730.55548s) started
T02 << 1463084134.30545592 General diagonalize (15788.23125s) stopped
T02 >> 1463084134.30550003 Redistribute coefs (1.32271s) started
T02 << 1463084134.31050706 Redistribute coefs (1.32772s) stopped
T02 >> 1463084134.31054592 Send coefs to domains (82.18421s) started
T02 << 1463084134.66908407 Send coefs to domains (82.54274s) stopped
T02 << 1463084134.66967607 Blacs Orbital Layouts (15874.56311s) stopped
T02 >> 1463084134.66971493 Calculate projections (784.19096s) started
T02 << 1463084137.47475696 Calculate projections (786.99600s) stopped
T02 << 1463084137.47516394 LCAO eigensolver (19269.32875s) stopped
T02 >> 1463084138.67430496 Density (4364.70619s) started
T02 >> 1463084138.67431998 Pseudo density (3604.41936s) started
T02 >> 1463084138.67703390 Calculate density matrix (3289.34073s) started
T02 << 1463084152.89099407 Calculate density matrix (3303.55469s) stopped
T02 >> 1463084152.89105392 Construct density (310.39034s) started
T02 << 1463084154.23653603 Construct density (311.73583s) stopped
T02 >> 1463084154.25085711 Symmetrize density (0.01936s) started
T02 << 1463084154.25091290 Symmetrize density (0.01941s) stopped
T02 << 1463084154.25288701 Pseudo density (3619.99792s) stopped
T02 >> 1463084154.25294089 Atomic density matrices (666.96381s) started
T02 << 1463084157.07020307 Atomic density matrices (669.78107s) stopped
T02 >> 1463084157.07024598 Multipole moments (2.53870s) started
T02 << 1463084157.08396602 Multipole moments (2.55242s) stopped
T02 >> 1463084157.08399010 Normalize (1.49198s) started
T02 << 1463084157.08991599 Normalize (1.49791s) stopped
T02 >> 1463084157.08996010 Mix (89.27454s) started
T02 << 1463084157.48035908 Mix (89.66494s) stopped
T02 << 1463084157.48042393 Density (4383.51231s) stopped
T02 >> 1463084157.48045492 Hamiltonian (11245.45586s) started
T02 >> 1463084157.48047209 vbar (5.69203s) started
T02 << 1463084157.50527596 vbar (5.71684s) stopped
T02 >> 1463084157.50533605 XC 3D grid (6440.35273s) started
T02 >> 1463084157.99305105 van der Waals (6231.29021s) started
T02 >> 1463084158.09750605 semilocal (1254.43234s) started
T02 << 1463084163.55939794 semilocal (1259.89423s) stopped
T02 >> 1463084163.62386894 redistribute (635.43989s) started
T02 << 1463084164.50447011 redistribute (636.32049s) stopped
T02 >> 1463084164.50458193 libvdwxc nonlocal (4300.30327s) started
T02 << 1463084183.02824593 libvdwxc nonlocal (4318.82694s) stopped
T02 >> 1463084183.02831793 redistribute (636.32053s) started
T02 << 1463084184.85958600 redistribute (638.15180s) stopped
T02 << 1463084184.86131096 van der Waals (6258.15847s) stopped
T02 << 1463084185.27145290 XC 3D grid (6468.11884s) stopped
T02 >> 1463084185.27150893 Poisson (1234.82145s) started
T02 << 1463084189.67337799 Poisson (1239.22332s) stopped
T02 >> 1463084189.67348289 Hartree integrate/restrict (87.25853s) started
T02 << 1463084189.71018791 Hartree integrate/restrict (87.29523s) stopped
T02 >> 1463084189.71025205 Hartree integrate/restrict (87.29528s) started
T02 << 1463084190.06294298 Hartree integrate/restrict (87.64797s) stopped
T02 >> 1463084190.06301403 Atomic (2032.20796s) started
T02 >> 1463084190.06566405 XC Correction (0.00833s) started
T02 << 1463084190.06568789 XC Correction (0.00835s) stopped
T02 << 1463084200.90069699 Atomic (2043.04564s) stopped
T02 >> 1463084200.90080905 Communicate (1445.05907s) started
T02 << 1463084209.60344911 Communicate (1453.76171s) stopped
T02 << 1463084209.60348606 Hamiltonian (11297.57889s) stopped
T02 >> 1463084209.60351205 LCAO eigensolver (19269.32877s) started
T02 >> 1463084209.60352397 Potential matrix (410.62709s) started
T02 << 1463084211.04854989 Potential matrix (412.07212s) stopped
T02 >> 1463084211.04862189 DistributedAtomicCorrection (219.22629s) started
T02 << 1463084211.86467505 DistributedAtomicCorrection (220.04235s) stopped
T02 >> 1463084211.86477709 Distribute overlap matrix (1976.54277s) started
T02 >> 1463084211.86480093 blocked summation (1420.62056s) started
T02 << 1463084217.41089010 blocked summation (1426.16665s) stopped
T02 >> 1463084217.42063999 Scalapack redistribute (553.16577s) started
T02 << 1463084219.09636903 Scalapack redistribute (554.84150s) stopped
T02 << 1463084219.09645796 Distribute overlap matrix (1983.77446s) stopped
T02 >> 1463084219.10069609 Blacs Orbital Layouts (15874.56313s) started
T02 >> 1463084219.10920811 General diagonalize (15788.23128s) started
T02 << 1463084274.83318496 General diagonalize (15843.95526s) stopped
T02 >> 1463084274.83322906 Redistribute coefs (1.32775s) started
T02 << 1463084274.83774495 Redistribute coefs (1.33226s) stopped
T02 >> 1463084274.83778501 Send coefs to domains (82.54279s) started
T02 << 1463084275.32787800 Send coefs to domains (83.03289s) stopped
T02 << 1463084275.32834911 Blacs Orbital Layouts (15930.79078s) stopped
T02 >> 1463084275.32839108 Calculate projections (786.99605s) started
T02 << 1463084278.12726498 Calculate projections (789.79492s) stopped
T02 << 1463084278.12761092 LCAO eigensolver (19337.85287s) stopped
T02 << 1463084279.32904696 SCF-cycle (35406.79242s) stopped
T02 >> 1463084283.61162901 Force calculation (4470.78743s) started
T02 >> 1463084283.61170197 LCAO forces (3609.86051s) started
T02 >> 1463084283.61205292 Initial (0.00121s) started
T02 << 1463084283.61206388 Initial (0.00122s) stopped
T02 >> 1463084283.61912799 Get density matrix (1928.81920s) started
T02 << 1463084292.79728007 Get density matrix (1937.99735s) stopped
T02 >> 1463084292.79735088 Potential (505.89366s) started
T02 << 1463084302.50090504 Potential (515.59721s) stopped
T02 >> 1463084302.50096512 Get density matrix (1937.99741s) started
T02 << 1463084330.39027905 Get density matrix (1965.88672s) stopped
T02 >> 1463084330.39036393 Prepare TCI loop (128.74304s) started
T02 >> 1463084330.39094806 Get neighbors (112.60105s) started
T02 << 1463084332.43805599 Get neighbors (114.64815s) stopped
T02 >> 1463084332.43848205 broadcast dH (16.08337s) started
T02 << 1463084333.23939800 broadcast dH (16.88429s) stopped
T02 << 1463084333.23944306 Prepare TCI loop (131.59212s) stopped
T02 >> 1463084333.23946190 Not so complicated loop (335.16232s) started
T02 << 1463084339.49748206 Not so complicated loop (341.42034s) stopped
T02 >> 1463084339.62428594 Complicated loop (703.23390s) started
T02 << 1463084352.87231493 Complicated loop (716.48193s) stopped
T02 >> 1463084352.88310790 Wait for sum (0.00563s) started
T02 << 1463084352.88319612 Wait for sum (0.00572s) stopped
T02 << 1463084352.88321090 LCAO forces (3679.13202s) stopped
T02 << 1463084369.71381307 Force calculation (4556.88961s) stopped
T02 >> 1463084369.73196602 Initialization (6935.40077s) started
T02 << 1463084369.73215604 Initialization (6935.40096s) stopped
T02 >> 1463084369.73242211 Initialization (6935.40097s) started
T02 << 1463084369.73256493 Initialization (6935.40112s) stopped
T02 >> 1463084369.73270988 Initialization (6935.40113s) started
T02 << 1463084369.73285103 Initialization (6935.40127s) stopped
T02 >> 1463084390.08267498 Initialization (6935.40129s) started
T02 >> 1463084390.17336988 Basic WFS set positions (6.37885s) started
T02 >> 1463084390.17339492 Redistribute (0.01639s) started
T02 << 1463084390.17353106 Redistribute (0.01653s) stopped
T02 << 1463084390.32329011 Basic WFS set positions (6.52877s) stopped
T02 >> 1463084390.32332897 Basis functions set positions (113.87773s) started
T02 << 1463084392.59358907 Basis functions set positions (116.14799s) stopped
T02 >> 1463084392.59666991 TCI: Calculate S, T, P (1056.62817s) started
T02 << 1463084414.31293607 TCI: Calculate S, T, P (1078.34443s) stopped
T02 >> 1463084414.31304097 blocked summation (1758.09588s) started
T02 << 1463084454.57826900 blocked summation (1798.36110s) stopped
T02 >> 1463084454.58803606 Scalapack redistribute (241.95536s) started
T02 << 1463084463.09499311 Scalapack redistribute (250.46232s) stopped
T02 >> 1463084463.09604311 blocked summation (1798.36114s) started
T02 << 1463084464.12657309 blocked summation (1799.39167s) stopped
T02 >> 1463084464.13540292 Scalapack redistribute (250.46238s) started
T02 << 1463084464.42136908 Scalapack redistribute (250.74834s) stopped
T02 >> 1463084464.42328596 Redistribute (0.07534s) started
T02 << 1463084464.42403793 Redistribute (0.07609s) stopped
T02 >> 1463084466.16955495 Redistribute (0.07611s) started
T02 << 1463084466.17016196 Redistribute (0.07671s) stopped
T02 >> 1463084466.18377590 LCAO WFS Initialize (3651.46460s) started
T02 >> 1463084466.18384600 Density initialize from wavefunctions (754.90175s) started
T02 >> 1463084466.19132805 Calculate density matrix (518.97302s) started
T02 << 1463084476.07737398 Calculate density matrix (528.85906s) stopped
T02 >> 1463084476.07747698 Construct density (69.56011s) started
T02 << 1463084477.41112208 Construct density (70.89375s) stopped
T02 >> 1463084477.42533588 Symmetrize density (0.00430s) started
T02 << 1463084477.42539096 Symmetrize density (0.00436s) stopped
T02 << 1463084480.61643100 Density initialize from wavefunctions (769.33434s) stopped
T02 >> 1463084480.61674094 Hamiltonian (2895.56933s) started
T02 >> 1463084480.61675906 vbar (1.30394s) started
T02 << 1463084480.63854504 vbar (1.32573s) stopped
T02 >> 1463084480.63868189 XC 3D grid (1469.57350s) started
T02 >> 1463084481.09697509 van der Waals (1422.43408s) started
T02 >> 1463084481.20181298 semilocal (288.96556s) started
T02 << 1463084486.67919397 semilocal (294.44294s) stopped
T02 >> 1463084486.75398207 redistribute (140.83042s) started
T02 << 1463084487.66770792 redistribute (141.74414s) stopped
T02 >> 1463084487.66774988 libvdwxc nonlocal (983.27955s) started
T02 << 1463084506.05443311 libvdwxc nonlocal (1001.66624s) stopped
T02 >> 1463084506.05447412 redistribute (141.74418s) started
T02 << 1463084508.04764199 redistribute (143.73734s) stopped
T02 << 1463084508.04877996 van der Waals (1449.38589s) stopped
T02 << 1463084508.47045398 XC 3D grid (1497.40527s) stopped
T02 >> 1463084508.47049594 Poisson (556.77985s) started
T02 << 1463084518.05462790 Poisson (566.36398s) stopped
T02 >> 1463084518.05471206 Hartree integrate/restrict (20.24718s) started
T02 << 1463084518.10096788 Hartree integrate/restrict (20.29344s) stopped
T02 >> 1463084518.10102105 Hartree integrate/restrict (20.29347s) started
T02 << 1463084518.43688393 Hartree integrate/restrict (20.62934s) stopped
T02 >> 1463084518.43701506 Atomic (507.25177s) started
T02 >> 1463084518.44119811 XC Correction (0.00204s) started
T02 << 1463084518.44122100 XC Correction (0.00206s) stopped
T02 << 1463084529.91043806 Atomic (518.72519s) stopped
T02 >> 1463084529.91065097 Communicate (340.37221s) started
T02 << 1463084539.00689006 Communicate (349.46845s) stopped
T02 << 1463084539.00693107 Hamiltonian (2953.95952s) stopped
T02 << 1463084539.00694609 LCAO WFS Initialize (3724.28777s) stopped
T02 << 1463084539.02007198 Initialization (7084.33869s) stopped
T02 >> 1463084539.04987001 SCF-cycle (35406.79244s) started
T02 >> 1463084539.04992509 LCAO eigensolver (19337.85288s) started
T02 >> 1463084539.04993892 Potential matrix (412.07216s) started
T02 << 1463084540.49499702 Potential matrix (413.51722s) stopped
T02 >> 1463084540.49510098 DistributedAtomicCorrection (220.04238s) started
T02 << 1463084541.33295298 DistributedAtomicCorrection (220.88024s) stopped
T02 >> 1463084541.33300495 Distribute overlap matrix (1983.77447s) started
T02 >> 1463084541.33306408 blocked summation (1426.16668s) started
T02 << 1463084546.67957497 blocked summation (1431.51319s) stopped
T02 >> 1463084546.68924689 Scalapack redistribute (554.84155s) started
T02 << 1463084548.56632590 Scalapack redistribute (556.71863s) stopped
T02 << 1463084548.56641197 Distribute overlap matrix (1991.00788s) stopped
T02 >> 1463084548.57092309 Blacs Orbital Layouts (15930.79081s) started
T02 >> 1463084548.57945395 General diagonalize (15843.95529s) started
T02 << 1463084607.40183401 General diagonalize (15902.77767s) stopped
T02 >> 1463084607.40188003 Redistribute coefs (1.33229s) started
T02 << 1463084607.40681505 Redistribute coefs (1.33723s) stopped
T02 >> 1463084607.40685391 Send coefs to domains (83.03295s) started
T02 << 1463084607.50677395 Send coefs to domains (83.13287s) stopped
T02 << 1463084607.50725007 Blacs Orbital Layouts (15989.72713s) stopped
T02 >> 1463084607.50727797 Calculate projections (789.79497s) started
T02 << 1463084610.30603790 Calculate projections (792.59373s) stopped
T02 << 1463084610.30649996 LCAO eigensolver (19409.10946s) stopped
T02 >> 1463084611.50682712 Density (4383.51233s) started
T02 >> 1463084611.50684190 Pseudo density (3619.99797s) started
T02 >> 1463084611.50861192 Calculate density matrix (3303.55473s) started
T02 << 1463084625.65245509 Calculate density matrix (3317.69858s) stopped
T02 >> 1463084625.65250707 Construct density (311.73587s) started
T02 << 1463084626.98566508 Construct density (313.06903s) stopped
T02 >> 1463084627.00000501 Symmetrize density (0.01943s) started
T02 << 1463084627.00006104 Symmetrize density (0.01949s) stopped
T02 << 1463084627.00201607 Pseudo density (3635.49314s) stopped
T02 >> 1463084627.00206900 Atomic density matrices (669.78110s) started
T02 << 1463084629.87123704 Atomic density matrices (672.65027s) stopped
T02 >> 1463084629.87126994 Multipole moments (2.55244s) started
T02 << 1463084629.88613892 Multipole moments (2.56731s) stopped
T02 >> 1463084629.88616300 Normalize (1.49794s) started
T02 << 1463084629.89205503 Normalize (1.50383s) stopped
T02 >> 1463084629.89210296 Mix (89.66500s) started
T02 << 1463084630.23506904 Mix (90.00797s) stopped
T02 << 1463084630.23510504 Density (4402.24060s) stopped
T02 >> 1463084630.23513103 Hamiltonian (11297.57891s) started
T02 >> 1463084630.23514605 vbar (5.71687s) started
T02 << 1463084630.25679898 vbar (5.73852s) stopped
T02 >> 1463084630.25685501 XC 3D grid (6468.11889s) started
T02 >> 1463084630.72757411 van der Waals (6258.15853s) started
T02 >> 1463084630.83173895 semilocal (1259.89428s) started
T02 << 1463084636.26817894 semilocal (1265.33072s) stopped
T02 >> 1463084636.33649707 redistribute (638.15190s) started
T02 << 1463084637.29130793 redistribute (639.10671s) stopped
T02 >> 1463084637.29134989 libvdwxc nonlocal (4318.82699s) started
T02 << 1463084655.69972610 libvdwxc nonlocal (4337.23536s) stopped
T02 >> 1463084655.69977999 redistribute (639.10674s) started
T02 << 1463084657.52014303 redistribute (640.92710s) stopped
T02 << 1463084657.52176309 van der Waals (6284.95272s) stopped
T02 << 1463084657.93638492 XC 3D grid (6495.79842s) stopped
T02 >> 1463084657.93642592 Poisson (1239.22340s) started
T02 << 1463084662.42375708 Poisson (1243.71073s) stopped
T02 >> 1463084662.42384291 Hartree integrate/restrict (87.64800s) started
T02 << 1463084662.46203208 Hartree integrate/restrict (87.68619s) stopped
T02 >> 1463084662.46208596 Hartree integrate/restrict (87.68622s) started
T02 << 1463084662.82156706 Hartree integrate/restrict (88.04570s) stopped
T02 >> 1463084662.82165408 Atomic (2043.04566s) started
T02 >> 1463084662.82442093 XC Correction (0.00836s) started
T02 << 1463084662.82444096 XC Correction (0.00838s) stopped
T02 << 1463084674.26811600 Atomic (2054.49212s) stopped
T02 >> 1463084674.26824093 Communicate (1453.76174s) started
T02 << 1463084683.40930605 Communicate (1462.90280s) stopped
T02 << 1463084683.40934110 Hamiltonian (11350.75312s) stopped
T02 >> 1463084683.40936494 LCAO eigensolver (19409.10948s) started
T02 >> 1463084683.40937710 Potential matrix (413.51727s) started
T02 << 1463084684.85406089 Potential matrix (414.96196s) stopped
T02 >> 1463084684.85413194 DistributedAtomicCorrection (220.88028s) started
T02 << 1463084685.66855097 DistributedAtomicCorrection (221.69470s) stopped
T02 >> 1463084685.66859508 Distribute overlap matrix (1991.00789s) started
T02 >> 1463084685.66865110 blocked summation (1431.51323s) started
T02 << 1463084691.02415299 blocked summation (1436.86873s) stopped
T02 >> 1463084691.03330803 Scalapack redistribute (556.71870s) started
T02 << 1463084693.04733396 Scalapack redistribute (558.73272s) stopped
T02 << 1463084693.04741907 Distribute overlap matrix (1998.38671s) stopped
T02 >> 1463084693.05154395 Blacs Orbital Layouts (15989.72715s) started
T02 >> 1463084693.05982590 General diagonalize (15902.77771s) started
T02 << 1463084750.80267000 General diagonalize (15960.52055s) stopped
T02 >> 1463084750.80272388 Redistribute coefs (1.33726s) started
T02 << 1463084750.80841589 Redistribute coefs (1.34295s) stopped
T02 >> 1463084750.80846596 Send coefs to domains (83.13291s) started
T02 << 1463084750.90311098 Send coefs to domains (83.22755s) stopped
T02 << 1463084750.90359998 Blacs Orbital Layouts (16047.57921s) stopped
T02 >> 1463084750.90363312 Calculate projections (792.59379s) started
T02 << 1463084753.70301104 Calculate projections (795.39317s) stopped
T02 << 1463084753.70324397 LCAO eigensolver (19479.40336s) stopped
T02 >> 1463084754.90482092 Density (4402.24061s) started
T02 >> 1463084754.90483689 Pseudo density (3635.49318s) started
T02 >> 1463084754.90707898 Calculate density matrix (3317.69862s) started
T02 << 1463084769.02228498 Calculate density matrix (3331.81382s) stopped
T02 >> 1463084769.02235508 Construct density (313.06909s) started
T02 << 1463084770.36477089 Construct density (314.41150s) stopped
T02 >> 1463084770.38112593 Symmetrize density (0.01951s) started
T02 << 1463084770.38119507 Symmetrize density (0.01958s) stopped
T02 << 1463084770.38349199 Pseudo density (3650.97184s) stopped
T02 >> 1463084770.38355803 Atomic density matrices (672.65029s) started
T02 << 1463084773.30631709 Atomic density matrices (675.57305s) stopped
T02 >> 1463084773.30636406 Multipole moments (2.56732s) started
T02 << 1463084773.32006407 Multipole moments (2.58102s) stopped
T02 >> 1463084773.32008910 Normalize (1.50387s) started
T02 << 1463084773.32735705 Normalize (1.51114s) stopped
T02 >> 1463084773.32740402 Mix (90.00800s) started
T02 << 1463084773.71645808 Mix (90.39706s) stopped
T02 << 1463084773.71651793 Density (4421.05231s) stopped
T02 >> 1463084773.71654797 Hamiltonian (11350.75313s) started
T02 >> 1463084773.71656394 vbar (5.73855s) started
T02 << 1463084773.74009895 vbar (5.76208s) stopped
T02 >> 1463084773.74020290 XC 3D grid (6495.79845s) started
T02 >> 1463084774.21530104 van der Waals (6284.95277s) started
T02 >> 1463084774.32089710 semilocal (1265.33081s) started
T02 << 1463084779.71478701 semilocal (1270.72470s) stopped
T02 >> 1463084779.78372407 redistribute (640.92715s) started
T02 << 1463084780.77256703 redistribute (641.91599s) stopped
T02 >> 1463084780.77269411 libvdwxc nonlocal (4337.23540s) started
T02 << 1463084799.06213808 libvdwxc nonlocal (4355.52485s) stopped
T02 >> 1463084799.06224799 redistribute (641.91603s) started
T02 << 1463084800.84138298 redistribute (643.69516s) stopped
T02 << 1463084800.84252810 van der Waals (6311.58000s) stopped
T02 << 1463084801.26654100 XC 3D grid (6523.32479s) stopped
T02 >> 1463084801.26659203 Poisson (1243.71080s) started
T02 << 1463084805.63837409 Poisson (1248.08258s) stopped
T02 >> 1463084805.63845801 Hartree integrate/restrict (88.04573s) started
T02 << 1463084805.67901206 Hartree integrate/restrict (88.08629s) stopped
T02 >> 1463084805.67908311 Hartree integrate/restrict (88.08634s) started
T02 << 1463084806.00326705 Hartree integrate/restrict (88.41052s) stopped
T02 >> 1463084806.00335693 Atomic (2054.49215s) started
T02 >> 1463084806.00644898 XC Correction (0.00840s) started
T02 << 1463084806.00647593 XC Correction (0.00842s) stopped
T02 << 1463084817.36464000 Atomic (2065.85343s) stopped
T02 >> 1463084817.36478496 Communicate (1462.90283s) started
T02 << 1463084826.64338994 Communicate (1472.18143s) stopped
T02 << 1463084826.64343095 Hamiltonian (11403.68001s) stopped
T02 >> 1463084826.64345789 LCAO eigensolver (19479.40338s) started
T02 >> 1463084826.64347196 Potential matrix (414.96200s) started
T02 << 1463084828.09438992 Potential matrix (416.41292s) stopped
T02 >> 1463084828.09447598 DistributedAtomicCorrection (221.69473s) started
T02 << 1463084828.94059300 DistributedAtomicCorrection (222.54085s) stopped
T02 >> 1463084828.94072795 Distribute overlap matrix (1998.38672s) started
T02 >> 1463084828.94075394 blocked summation (1436.86876s) started
T02 << 1463084834.31296897 blocked summation (1442.24098s) stopped
T02 >> 1463084834.32261705 Scalapack redistribute (558.73278s) started
T02 << 1463084836.25214505 Scalapack redistribute (560.66230s) stopped
T02 << 1463084836.25222111 Distribute overlap matrix (2005.69822s) stopped
T02 >> 1463084836.25648689 Blacs Orbital Layouts (16047.57923s) started
T02 >> 1463084836.26491904 General diagonalize (15960.52060s) started
T02 << 1463084894.56126595 General diagonalize (16018.81694s) stopped
T02 >> 1463084894.56131911 Redistribute coefs (1.34299s) started
T02 << 1463084894.56667399 Redistribute coefs (1.34834s) stopped
T02 >> 1463084894.56672311 Send coefs to domains (83.22760s) started
T02 << 1463084895.19250107 Send coefs to domains (83.85338s) stopped
T02 << 1463084895.19309402 Blacs Orbital Layouts (16106.51583s) stopped
T02 >> 1463084895.19313788 Calculate projections (795.39323s) started
T02 << 1463084897.99222302 Calculate projections (798.19231s) stopped
T02 << 1463084897.99244595 LCAO eigensolver (19550.75236s) stopped
T02 >> 1463084899.19768310 Density (4421.05233s) started
T02 >> 1463084899.19769692 Pseudo density (3650.97189s) started
T02 >> 1463084899.19937801 Calculate density matrix (3331.81387s) started
T02 << 1463084914.34001994 Calculate density matrix (3346.95451s) stopped
T02 >> 1463084914.34010100 Construct density (314.41156s) started
T02 << 1463084915.67719698 Construct density (315.74866s) stopped
T02 >> 1463084915.69383788 Symmetrize density (0.01960s) started
T02 << 1463084915.69390702 Symmetrize density (0.01967s) stopped
T02 << 1463084915.69620800 Pseudo density (3667.47040s) stopped
T02 >> 1463084915.69627500 Atomic density matrices (675.57308s) started
T02 << 1463084918.53375912 Atomic density matrices (678.41056s) stopped
T02 >> 1463084918.53380799 Multipole moments (2.58104s) started
T02 << 1463084918.54711103 Multipole moments (2.59434s) stopped
T02 >> 1463084918.54713607 Normalize (1.51117s) started
T02 << 1463084918.55353189 Normalize (1.51757s) stopped
T02 >> 1463084918.55358291 Mix (90.39712s) started
T02 << 1463084918.93052411 Mix (90.77406s) stopped
T02 << 1463084918.93057990 Density (4440.78522s) stopped
T02 >> 1463084918.93060899 Hamiltonian (11403.68002s) started
T02 >> 1463084918.93062401 vbar (5.76214s) started
T02 << 1463084918.95194888 vbar (5.78346s) stopped
T02 >> 1463084918.95204306 XC 3D grid (6523.32483s) started
T02 >> 1463084919.43828106 van der Waals (6311.58004s) started
T02 >> 1463084919.54639912 semilocal (1270.72480s) started
T02 << 1463084925.01085901 semilocal (1276.18925s) stopped
T02 >> 1463084925.08223391 redistribute (643.69521s) started
T02 << 1463084925.97680092 redistribute (644.58978s) stopped
T02 >> 1463084925.97692609 libvdwxc nonlocal (4355.52493s) started
T02 << 1463084944.61471510 libvdwxc nonlocal (4374.16272s) stopped
T02 >> 1463084944.61480093 redistribute (644.58982s) started
T02 << 1463084946.24928403 redistribute (646.22430s) stopped
T02 << 1463084946.25072289 van der Waals (6338.39248s) stopped
T02 << 1463084946.66928005 XC 3D grid (6551.04206s) stopped
T02 >> 1463084946.66932607 Poisson (1248.08264s) started
T02 << 1463084951.04132605 Poisson (1252.45464s) stopped
T02 >> 1463084951.04137802 Hartree integrate/restrict (88.41056s) started
T02 << 1463084951.08023310 Hartree integrate/restrict (88.44941s) stopped
T02 >> 1463084951.08028102 Hartree integrate/restrict (88.44944s) started
T02 << 1463084951.41129208 Hartree integrate/restrict (88.78046s) stopped
T02 >> 1463084951.41142392 Atomic (2065.85346s) started
T02 >> 1463084951.41419101 XC Correction (0.00844s) started
T02 << 1463084951.41421008 XC Correction (0.00846s) stopped
T02 << 1463084962.25722909 Atomic (2076.69927s) stopped
T02 >> 1463084962.25734401 Communicate (1472.18146s) started
T02 << 1463084971.01789403 Communicate (1480.94201s) stopped
T02 << 1463084971.01791906 Hamiltonian (11455.76733s) stopped
T02 >> 1463084971.01793909 LCAO eigensolver (19550.75238s) started
T02 >> 1463084971.01795101 Potential matrix (416.41297s) started
T02 << 1463084972.45367694 Potential matrix (417.84869s) stopped
T02 >> 1463084972.45374703 DistributedAtomicCorrection (222.54089s) started
T02 << 1463084973.27032208 DistributedAtomicCorrection (223.35747s) stopped
T02 >> 1463084973.27042198 Distribute overlap matrix (2005.69823s) started
T02 >> 1463084973.27044511 blocked summation (1442.24101s) started
T02 << 1463084978.66716003 blocked summation (1447.63773s) stopped
T02 >> 1463084978.67619491 Scalapack redistribute (560.66234s) started
T02 << 1463084980.58648491 Scalapack redistribute (562.57263s) stopped
T02 << 1463084980.58656597 Distribute overlap matrix (2013.01437s) stopped
T02 >> 1463084980.59081793 Blacs Orbital Layouts (16106.51585s) started
T02 >> 1463084980.59911299 General diagonalize (16018.81699s) started
T02 << 1463085035.72205091 General diagonalize (16073.93992s) stopped
T02 >> 1463085035.72209501 Redistribute coefs (1.34838s) started
T02 << 1463085035.72682095 Redistribute coefs (1.35311s) stopped
T02 >> 1463085035.72686100 Send coefs to domains (83.85345s) started
T02 << 1463085036.07924891 Send coefs to domains (84.20584s) stopped
T02 << 1463085036.07957292 Blacs Orbital Layouts (16162.00461s) stopped
T02 >> 1463085036.07961202 Calculate projections (798.19237s) started
T02 << 1463085038.87819099 Calculate projections (800.99095s) stopped
T02 << 1463085038.87837100 LCAO eigensolver (19618.61281s) stopped
T02 >> 1463085040.05967689 Density (4440.78524s) started
T02 >> 1463085040.05969095 Pseudo density (3667.47045s) started
T02 >> 1463085040.06170702 Calculate density matrix (3346.95456s) started
T02 << 1463085054.24213600 Calculate density matrix (3361.13499s) stopped
T02 >> 1463085054.24219489 Construct density (315.74872s) started
T02 << 1463085055.57432294 Construct density (317.08085s) stopped
T02 >> 1463085055.58866692 Symmetrize density (0.01968s) started
T02 << 1463085055.58872199 Symmetrize density (0.01974s) stopped
T02 << 1463085055.59065509 Pseudo density (3683.00142s) stopped
T02 >> 1463085055.59070706 Atomic density matrices (678.41059s) started
T02 << 1463085058.45832205 Atomic density matrices (681.27821s) stopped
T02 >> 1463085058.45836496 Multipole moments (2.59436s) started
T02 << 1463085058.47169399 Multipole moments (2.60769s) stopped
T02 >> 1463085058.47171807 Normalize (1.51760s) started
T02 << 1463085058.47746801 Normalize (1.52335s) stopped
T02 >> 1463085058.47756791 Mix (90.77411s) started
T02 << 1463085058.84891796 Mix (91.14546s) stopped
T02 << 1463085058.84896588 Density (4459.57453s) stopped
T02 >> 1463085058.84899592 Hamiltonian (11455.76734s) started
T02 >> 1463085058.84906697 vbar (5.78352s) started
T02 << 1463085058.87146997 vbar (5.80592s) stopped
T02 >> 1463085058.87155199 XC 3D grid (6551.04210s) started
T02 >> 1463085059.34449291 van der Waals (6338.39253s) started
T02 >> 1463085059.44785190 semilocal (1276.18932s) started
T02 << 1463085064.85236406 semilocal (1281.59383s) stopped
T02 >> 1463085064.92137790 redistribute (646.22437s) started
T02 << 1463085065.91342402 redistribute (647.21642s) stopped
T02 >> 1463085065.91352010 libvdwxc nonlocal (4374.16278s) started
T02 << 1463085084.32222295 libvdwxc nonlocal (4392.57149s) stopped
T02 >> 1463085084.32229304 redistribute (647.21645s) started
T02 << 1463085086.14409399 redistribute (649.03825s) stopped
T02 << 1463085086.14532208 van der Waals (6365.19336s) stopped
T02 << 1463085086.56730890 XC 3D grid (6578.73785s) stopped
T02 >> 1463085086.56735206 Poisson (1252.45468s) started
T02 << 1463085090.93918490 Poisson (1256.82651s) stopped
T02 >> 1463085090.93927503 Hartree integrate/restrict (88.78052s) started
T02 << 1463085090.97658205 Hartree integrate/restrict (88.81783s) stopped
T02 >> 1463085090.97665906 Hartree integrate/restrict (88.81788s) started
T02 << 1463085091.30318809 Hartree integrate/restrict (89.14440s) stopped
T02 >> 1463085091.30328298 Atomic (2076.69929s) started
T02 >> 1463085091.30608296 XC Correction (0.00847s) started
T02 << 1463085091.30610299 XC Correction (0.00849s) stopped
T02 << 1463085101.78248501 Atomic (2087.17849s) stopped
T02 >> 1463085101.78259611 Communicate (1480.94203s) started
T02 << 1463085110.31578398 Communicate (1489.47521s) stopped
T02 << 1463085110.31581092 Hamiltonian (11507.23416s) stopped
T02 >> 1463085110.31583190 LCAO eigensolver (19618.61283s) started
T02 >> 1463085110.31584406 Potential matrix (417.84873s) started
T02 << 1463085111.75538301 Potential matrix (419.28827s) stopped
T02 >> 1463085111.75545406 DistributedAtomicCorrection (223.35751s) started
T02 << 1463085112.57098794 DistributedAtomicCorrection (224.17304s) stopped
T02 >> 1463085112.57108498 Distribute overlap matrix (2013.01439s) started
T02 >> 1463085112.57111001 blocked summation (1447.63776s) started
T02 << 1463085117.94143796 blocked summation (1453.00809s) stopped
T02 >> 1463085117.95100498 Scalapack redistribute (562.57268s) started
T02 << 1463085119.89051008 Scalapack redistribute (564.51219s) stopped
T02 << 1463085119.89059091 Distribute overlap matrix (2020.33389s) stopped
T02 >> 1463085119.89473796 Blacs Orbital Layouts (16162.00463s) started
T02 >> 1463085119.90309811 General diagonalize (16073.93996s) started
T02 << 1463085176.54834199 General diagonalize (16130.58520s) stopped
T02 >> 1463085176.54839396 Redistribute coefs (1.35314s) started
T02 << 1463085176.55435705 Redistribute coefs (1.35910s) stopped
T02 >> 1463085176.55441689 Send coefs to domains (84.20587s) started
T02 << 1463085176.65638709 Send coefs to domains (84.30784s) stopped
T02 << 1463085176.65678406 Blacs Orbital Layouts (16218.76667s) stopped
T02 >> 1463085176.65682197 Calculate projections (800.99100s) started
T02 << 1463085179.45550990 Calculate projections (803.78969s) stopped
T02 << 1463085179.45593190 LCAO eigensolver (19687.75293s) stopped
T02 << 1463085180.66850090 SCF-cycle (36048.41107s) stopped
T02 >> 1463085185.05657411 Force calculation (4556.88964s) started
T02 >> 1463085185.05666709 LCAO forces (3679.13203s) started
T02 >> 1463085185.05703712 Initial (0.00123s) started
T02 << 1463085185.05704904 Initial (0.00124s) stopped
T02 >> 1463085185.06408405 Get density matrix (1965.88677s) started
T02 << 1463085194.25065494 Get density matrix (1975.07334s) stopped
T02 >> 1463085194.25071001 Potential (515.59725s) started
T02 << 1463085204.01591206 Potential (525.36246s) stopped
T02 >> 1463085204.01599002 Get density matrix (1975.07339s) started
T02 << 1463085231.99390006 Get density matrix (2003.05130s) stopped
T02 >> 1463085231.99398088 Prepare TCI loop (131.59213s) started
T02 >> 1463085231.99457788 Get neighbors (114.64821s) started
T02 << 1463085234.34061694 Get neighbors (116.99424s) stopped
T02 >> 1463085234.34107590 broadcast dH (16.88432s) started
T02 << 1463085234.86429596 broadcast dH (17.40754s) stopped
T02 << 1463085234.86434603 Prepare TCI loop (134.46249s) stopped
T02 >> 1463085234.86436605 Not so complicated loop (341.42037s) started
T02 << 1463085241.51156592 Not so complicated loop (348.06757s) stopped
T02 >> 1463085241.66365695 Complicated loop (716.48196s) started
T02 << 1463085255.54298091 Complicated loop (730.36129s) stopped
T02 >> 1463085255.56876302 Wait for sum (0.00574s) started
T02 << 1463085255.56887197 Wait for sum (0.00585s) stopped
T02 << 1463085255.56888890 LCAO forces (3749.64425s) stopped
T02 << 1463085271.40122890 Force calculation (4643.23429s) stopped
T02 >> 1463085271.42054605 Initialization (7084.33871s) started
T02 << 1463085271.42076302 Initialization (7084.33892s) stopped
T02 >> 1463085271.42104506 Initialization (7084.33894s) started
T02 << 1463085271.42119288 Initialization (7084.33909s) stopped
T02 >> 1463085271.42133808 Initialization (7084.33910s) started
T02 << 1463085271.42148399 Initialization (7084.33925s) stopped
T02 >> 1463085291.77316499 Initialization (7084.33927s) started
T02 >> 1463085291.87209797 Basic WFS set positions (6.52879s) started
T02 >> 1463085291.87212610 Redistribute (0.01654s) started
T02 << 1463085291.87226200 Redistribute (0.01668s) stopped
T02 << 1463085292.02064610 Basic WFS set positions (6.67734s) stopped
T02 >> 1463085292.02068710 Basis functions set positions (116.14802s) started
T02 << 1463085294.39881301 Basis functions set positions (118.52614s) stopped
T02 >> 1463085294.40344310 TCI: Calculate S, T, P (1078.34446s) started
T02 << 1463085316.32642698 TCI: Calculate S, T, P (1100.26745s) stopped
T02 >> 1463085316.32655311 blocked summation (1799.39170s) started
T02 << 1463085357.94091010 blocked summation (1841.00606s) stopped
T02 >> 1463085357.95065308 Scalapack redistribute (250.74839s) started
T02 << 1463085366.05736709 Scalapack redistribute (258.85510s) stopped
T02 >> 1463085366.05849290 blocked summation (1841.00610s) started
T02 << 1463085366.99459600 blocked summation (1841.94220s) stopped
T02 >> 1463085367.00402999 Scalapack redistribute (258.85514s) started
T02 << 1463085367.29030395 Scalapack redistribute (259.14142s) stopped
T02 >> 1463085367.29268694 Redistribute (0.07673s) started
T02 << 1463085367.29347992 Redistribute (0.07752s) stopped
T02 >> 1463085369.17095995 Redistribute (0.07754s) started
T02 << 1463085369.17163301 Redistribute (0.07822s) stopped
T02 >> 1463085369.18707299 LCAO WFS Initialize (3724.28779s) started
T02 >> 1463085369.18713188 Density initialize from wavefunctions (769.33440s) started
T02 >> 1463085369.19149208 Calculate density matrix (528.85913s) started
T02 << 1463085379.07397008 Calculate density matrix (538.74161s) stopped
T02 >> 1463085379.07403994 Construct density (70.89380s) started
T02 << 1463085380.41987300 Construct density (72.23963s) stopped
T02 >> 1463085380.43395400 Symmetrize density (0.00437s) started
T02 << 1463085380.43402100 Symmetrize density (0.00444s) stopped
T02 << 1463085383.63142610 Density initialize from wavefunctions (783.77869s) stopped
T02 >> 1463085383.63183093 Hamiltonian (2953.95954s) started
T02 >> 1463085383.63185096 vbar (1.32581s) started
T02 << 1463085383.65765905 vbar (1.35162s) stopped
T02 >> 1463085383.65782309 XC 3D grid (1497.40530s) started
T02 >> 1463085384.14366007 van der Waals (1449.38593s) started
T02 >> 1463085384.24814796 semilocal (294.44303s) started
T02 << 1463085389.69843698 semilocal (299.89332s) stopped
T02 >> 1463085389.76779509 redistribute (143.73740s) started
T02 << 1463085390.68526602 redistribute (144.65487s) stopped
T02 >> 1463085390.68539810 libvdwxc nonlocal (1001.66627s) started
T02 << 1463085409.30849504 libvdwxc nonlocal (1020.28936s) stopped
T02 >> 1463085409.30856705 redistribute (144.65491s) started
T02 << 1463085410.87753296 redistribute (146.22387s) stopped
T02 << 1463085410.87874007 van der Waals (1476.12101s) stopped
T02 << 1463085411.30203891 XC 3D grid (1525.04952s) stopped
T02 >> 1463085411.30209994 Poisson (566.36404s) started
T02 << 1463085420.79672503 Poisson (575.85867s) stopped
T02 >> 1463085420.79683495 Hartree integrate/restrict (20.62940s) started
T02 << 1463085420.83730292 Hartree integrate/restrict (20.66987s) stopped
T02 >> 1463085420.83739996 Hartree integrate/restrict (20.66994s) started
T02 << 1463085421.15841603 Hartree integrate/restrict (20.99095s) stopped
T02 >> 1463085421.15850210 Atomic (518.72522s) started
T02 >> 1463085421.16274500 XC Correction (0.00211s) started
T02 << 1463085421.16276598 XC Correction (0.00213s) stopped
T02 << 1463085432.81050205 Atomic (530.37722s) stopped
T02 >> 1463085432.81071997 Communicate (349.46848s) started
T02 << 1463085442.05836892 Communicate (358.71613s) stopped
T02 << 1463085442.05840993 Hamiltonian (3012.38612s) stopped
T02 << 1463085442.05842495 LCAO WFS Initialize (3797.15914s) stopped
T02 << 1463085442.07156301 Initialization (7234.63767s) stopped
T02 >> 1463085442.10122991 SCF-cycle (36048.41109s) started
T02 >> 1463085442.10128689 LCAO eigensolver (19687.75295s) started
T02 >> 1463085442.10130095 Potential matrix (419.28831s) started
T02 << 1463085443.54261088 Potential matrix (420.72962s) stopped
T02 >> 1463085443.54271698 DistributedAtomicCorrection (224.17308s) started
T02 << 1463085444.34869194 DistributedAtomicCorrection (224.97905s) stopped
T02 >> 1463085444.34874511 Distribute overlap matrix (2020.33390s) started
T02 >> 1463085444.34880209 blocked summation (1453.00812s) started
T02 << 1463085449.79730201 blocked summation (1458.45662s) stopped
T02 >> 1463085449.80625200 Scalapack redistribute (564.51224s) started
T02 << 1463085451.58834410 Scalapack redistribute (566.29433s) stopped
T02 << 1463085451.58844805 Distribute overlap matrix (2027.57361s) stopped
T02 >> 1463085451.59287190 Blacs Orbital Layouts (16218.76669s) started
T02 >> 1463085451.60168910 General diagonalize (16130.58525s) started
T02 << 1463085507.60507894 General diagonalize (16186.58863s) stopped
T02 >> 1463085507.60513210 Redistribute coefs (1.35914s) started
T02 << 1463085507.61032009 Redistribute coefs (1.36433s) stopped
T02 >> 1463085507.61036992 Send coefs to domains (84.30789s) started
T02 << 1463085507.88044095 Send coefs to domains (84.57796s) stopped
T02 << 1463085507.88084602 Blacs Orbital Layouts (16275.05467s) stopped
T02 >> 1463085507.88087893 Calculate projections (803.78975s) started
T02 << 1463085510.66979790 Calculate projections (806.57867s) stopped
T02 << 1463085510.67000508 LCAO eigensolver (19756.32167s) stopped
T02 >> 1463085511.88056397 Density (4459.57454s) started
T02 >> 1463085511.88057995 Pseudo density (3683.00146s) started
T02 >> 1463085511.88226700 Calculate density matrix (3361.13503s) started
T02 << 1463085526.55593610 Calculate density matrix (3375.80870s) stopped
T02 >> 1463085526.55600405 Construct density (317.08090s) started
T02 << 1463085527.90004206 Construct density (318.42494s) stopped
T02 >> 1463085527.91464090 Symmetrize density (0.01976s) started
T02 << 1463085527.91471195 Symmetrize density (0.01983s) stopped
T02 << 1463085527.91659403 Pseudo density (3699.03747s) stopped
T02 >> 1463085527.91666389 Atomic density matrices (681.27823s) started
T02 << 1463085530.79714394 Atomic density matrices (684.15871s) stopped
T02 >> 1463085530.79718208 Multipole moments (2.60771s) started
T02 << 1463085530.81281590 Multipole moments (2.62334s) stopped
T02 >> 1463085530.81283998 Normalize (1.52343s) started
T02 << 1463085530.81862593 Normalize (1.52922s) stopped
T02 >> 1463085530.81871796 Mix (91.14551s) started
T02 << 1463085531.16908407 Mix (91.49588s) stopped
T02 << 1463085531.16912103 Density (4478.86309s) stopped
T02 >> 1463085531.16914797 Hamiltonian (11507.23417s) started
T02 >> 1463085531.16916394 vbar (5.80597s) started
T02 << 1463085531.18992305 vbar (5.82673s) stopped
T02 >> 1463085531.19007897 XC 3D grid (6578.73789s) started
T02 >> 1463085531.65617204 van der Waals (6365.19341s) started
T02 >> 1463085531.75893593 semilocal (1281.59394s) started
T02 << 1463085537.13285089 semilocal (1286.96785s) stopped
T02 >> 1463085537.20109105 redistribute (649.03829s) started
T02 << 1463085538.22917604 redistribute (650.06638s) stopped
T02 >> 1463085538.22922707 libvdwxc nonlocal (4392.57154s) started
T02 << 1463085557.06223893 libvdwxc nonlocal (4411.40455s) stopped
T02 >> 1463085557.06231594 redistribute (650.06642s) started
T02 << 1463085558.64704895 redistribute (651.65115s) stopped
T02 << 1463085558.64825797 van der Waals (6392.18550s) stopped
T02 << 1463085559.06722903 XC 3D grid (6606.61504s) stopped
T02 >> 1463085559.06727505 Poisson (1256.82658s) started
T02 << 1463085563.49592805 Poisson (1261.25524s) stopped
T02 >> 1463085563.49601793 Hartree integrate/restrict (89.14444s) started
T02 << 1463085563.54526901 Hartree integrate/restrict (89.19370s) stopped
T02 >> 1463085563.54532909 Hartree integrate/restrict (89.19373s) started
T02 << 1463085563.91682005 Hartree integrate/restrict (89.56523s) stopped
T02 >> 1463085563.91691804 Atomic (2087.17851s) started
T02 >> 1463085563.92015696 XC Correction (0.00850s) started
T02 << 1463085563.92018390 XC Correction (0.00853s) stopped
T02 << 1463085575.53499508 Atomic (2098.79659s) stopped
T02 >> 1463085575.53515506 Communicate (1489.47523s) started
T02 << 1463085584.88016200 Communicate (1498.82024s) stopped
T02 << 1463085584.88019204 Hamiltonian (11560.94521s) stopped
T02 >> 1463085584.88021588 LCAO eigensolver (19756.32169s) started
T02 >> 1463085584.88022900 Potential matrix (420.72968s) started
T02 << 1463085586.32233691 Potential matrix (422.17179s) stopped
T02 >> 1463085586.32243800 DistributedAtomicCorrection (224.97909s) started
T02 << 1463085587.12247396 DistributedAtomicCorrection (225.77913s) stopped
T02 >> 1463085587.12252688 Distribute overlap matrix (2027.57362s) started
T02 >> 1463085587.12258506 blocked summation (1458.45666s) started
T02 << 1463085592.52224207 blocked summation (1463.85631s) stopped
T02 >> 1463085592.53218603 Scalapack redistribute (566.29440s) started
T02 << 1463085594.36072898 Scalapack redistribute (568.12294s) stopped
T02 << 1463085594.36080790 Distribute overlap matrix (2034.81190s) stopped
T02 >> 1463085594.36518312 Blacs Orbital Layouts (16275.05469s) started
T02 >> 1463085594.37373710 General diagonalize (16186.58868s) started
T02 << 1463085652.23585010 General diagonalize (16244.45079s) stopped
T02 >> 1463085652.23590302 Redistribute coefs (1.36437s) started
T02 << 1463085652.24120307 Redistribute coefs (1.36967s) stopped
T02 >> 1463085652.24125099 Send coefs to domains (84.57800s) started
T02 << 1463085652.80495310 Send coefs to domains (85.14170s) stopped
T02 << 1463085652.80539393 Blacs Orbital Layouts (16333.49490s) stopped
T02 >> 1463085652.80542588 Calculate projections (806.57873s) started
T02 << 1463085655.59391499 Calculate projections (809.36722s) stopped
T02 << 1463085655.59427810 LCAO eigensolver (19827.03575s) stopped
T02 >> 1463085656.80271602 Density (4478.86311s) started
T02 >> 1463085656.80273199 Pseudo density (3699.03753s) started
T02 >> 1463085656.80445409 Calculate density matrix (3375.80875s) started
T02 << 1463085670.91992402 Calculate density matrix (3389.92422s) stopped
T02 >> 1463085670.91999698 Construct density (318.42500s) started
T02 << 1463085672.26114798 Construct density (319.76615s) stopped
T02 >> 1463085672.27516508 Symmetrize density (0.01985s) started
T02 << 1463085672.27523398 Symmetrize density (0.01992s) stopped
T02 << 1463085672.27711391 Pseudo density (3714.51191s) stopped
T02 >> 1463085672.27717996 Atomic density matrices (684.15874s) started
T02 << 1463085675.21838498 Atomic density matrices (687.09995s) stopped
T02 >> 1463085675.21843410 Multipole moments (2.62336s) started
T02 << 1463085675.23175001 Multipole moments (2.63667s) stopped
T02 >> 1463085675.23177409 Normalize (1.52929s) started
T02 << 1463085675.23758602 Normalize (1.53511s) stopped
T02 >> 1463085675.23766088 Mix (91.49591s) started
T02 << 1463085675.61186790 Mix (91.87012s) stopped
T02 << 1463085675.61192298 Density (4497.67231s) stopped
T02 >> 1463085675.61195207 Hamiltonian (11560.94523s) started
T02 >> 1463085675.61196709 vbar (5.82682s) started
T02 << 1463085675.63396096 vbar (5.84881s) stopped
T02 >> 1463085675.63417006 XC 3D grid (6606.61507s) started
T02 >> 1463085676.10751009 van der Waals (6392.18553s) started
T02 >> 1463085676.21191907 semilocal (1286.96798s) started
T02 << 1463085681.57536006 semilocal (1292.33142s) stopped
T02 >> 1463085681.64489198 redistribute (651.65119s) started
T02 << 1463085682.64598894 redistribute (652.65229s) stopped
T02 >> 1463085682.64612603 libvdwxc nonlocal (4411.40461s) started
T02 << 1463085701.15565705 libvdwxc nonlocal (4429.91414s) stopped
T02 >> 1463085701.15571499 redistribute (652.65233s) started
T02 << 1463085702.78915310 redistribute (654.28577s) stopped
T02 << 1463085702.79119992 van der Waals (6418.86922s) stopped
T02 << 1463085703.20422101 XC 3D grid (6634.18513s) stopped
T02 >> 1463085703.20427489 Poisson (1261.25531s) started
T02 << 1463085707.55543995 Poisson (1265.60647s) stopped
T02 >> 1463085707.55556011 Hartree integrate/restrict (89.56527s) started
T02 << 1463085707.59571004 Hartree integrate/restrict (89.60542s) stopped
T02 >> 1463085707.59578705 Hartree integrate/restrict (89.60547s) started
T02 << 1463085708.02350903 Hartree integrate/restrict (90.03319s) stopped
T02 >> 1463085708.02359509 Atomic (2098.79662s) started
T02 >> 1463085708.02657008 XC Correction (0.00854s) started
T02 << 1463085708.02659392 XC Correction (0.00857s) stopped
T02 << 1463085719.67125702 Atomic (2110.44428s) stopped
T02 >> 1463085719.67139602 Communicate (1498.82026s) started
T02 << 1463085728.93517590 Communicate (1508.08404s) stopped
T02 << 1463085728.93520403 Hamiltonian (11614.26848s) stopped
T02 >> 1463085728.93522596 LCAO eigensolver (19827.03577s) started
T02 >> 1463085728.93523908 Potential matrix (422.17185s) started
T02 << 1463085730.37448406 Potential matrix (423.61110s) stopped
T02 >> 1463085730.37457108 DistributedAtomicCorrection (225.77917s) started
T02 << 1463085731.18357992 DistributedAtomicCorrection (226.58818s) stopped
T02 >> 1463085731.18370104 Distribute overlap matrix (2034.81192s) started
T02 >> 1463085731.18372798 blocked summation (1463.85635s) started
T02 << 1463085736.59779191 blocked summation (1469.27042s) stopped
T02 >> 1463085736.60739398 Scalapack redistribute (568.12298s) started
T02 << 1463085738.48389101 Scalapack redistribute (569.99948s) stopped
T02 << 1463085738.48400211 Distribute overlap matrix (2042.11222s) stopped
T02 >> 1463085738.48815107 Blacs Orbital Layouts (16333.49492s) started
T02 >> 1463085738.49637794 General diagonalize (16244.45083s) started
T02 << 1463085795.15638089 General diagonalize (16301.11084s) stopped
T02 >> 1463085795.15643501 Redistribute coefs (1.36971s) started
T02 << 1463085795.16174102 Redistribute coefs (1.37501s) stopped
T02 >> 1463085795.16179109 Send coefs to domains (85.14176s) started
T02 << 1463085795.54258204 Send coefs to domains (85.52255s) stopped
T02 << 1463085795.54296303 Blacs Orbital Layouts (16390.54973s) stopped
T02 >> 1463085795.54301310 Calculate projections (809.36728s) started
T02 << 1463085798.33111906 Calculate projections (812.15539s) stopped
T02 << 1463085798.33148408 LCAO eigensolver (19896.43203s) stopped
T02 >> 1463085799.52602100 Density (4497.67233s) started
T02 >> 1463085799.52603698 Pseudo density (3714.51196s) started
T02 >> 1463085799.52767110 Calculate density matrix (3389.92428s) started
T02 << 1463085813.65690494 Calculate density matrix (3404.05351s) stopped
T02 >> 1463085813.65697098 Construct density (319.76621s) started
T02 << 1463085814.99757600 Construct density (321.10681s) stopped
T02 >> 1463085815.01140594 Symmetrize density (0.01994s) started
T02 << 1463085815.01147389 Symmetrize density (0.02001s) stopped
T02 << 1463085815.01336002 Pseudo density (3729.99929s) stopped
T02 >> 1463085815.01343012 Atomic density matrices (687.09998s) started
T02 << 1463085817.93234491 Atomic density matrices (690.01889s) stopped
T02 >> 1463085817.93239307 Multipole moments (2.63669s) started
T02 << 1463085817.94562101 Multipole moments (2.64992s) stopped
T02 >> 1463085817.94564509 Normalize (1.53516s) started
T02 << 1463085817.95149803 Normalize (1.54101s) stopped
T02 >> 1463085817.95156288 Mix (91.87017s) started
T02 << 1463085818.33490491 Mix (92.25351s) stopped
T02 << 1463085818.33496499 Density (4516.48127s) stopped
T02 >> 1463085818.33499289 Hamiltonian (11614.26849s) started
T02 >> 1463085818.33500910 vbar (5.84895s) started
T02 << 1463085818.36437511 vbar (5.87832s) stopped
T02 >> 1463085818.36448789 XC 3D grid (6634.18517s) started
T02 >> 1463085818.82215309 van der Waals (6418.86927s) started
T02 >> 1463085818.92914605 semilocal (1292.33153s) started
T02 << 1463085824.26639009 semilocal (1297.66877s) stopped
T02 >> 1463085824.33637094 redistribute (654.28584s) started
T02 << 1463085825.39052391 redistribute (655.33999s) stopped
T02 >> 1463085825.39062691 libvdwxc nonlocal (4429.91418s) started
T02 << 1463085843.91634488 libvdwxc nonlocal (4448.43989s) stopped
T02 >> 1463085843.91639900 redistribute (655.34002s) started
T02 << 1463085845.86545300 redistribute (657.28908s) stopped
T02 << 1463085845.86696506 van der Waals (6445.91408s) stopped
T02 << 1463085846.28573203 XC 3D grid (6662.10641s) stopped
T02 >> 1463085846.28577399 Poisson (1265.60657s) started
T02 << 1463085850.64683795 Poisson (1269.96763s) stopped
T02 >> 1463085850.64696503 Hartree integrate/restrict (90.03323s) started
T02 << 1463085850.68503308 Hartree integrate/restrict (90.07130s) stopped
T02 >> 1463085850.68511105 Hartree integrate/restrict (90.07135s) started
T02 << 1463085851.04241109 Hartree integrate/restrict (90.42865s) stopped
T02 >> 1463085851.04251099 Atomic (2110.44431s) started
T02 >> 1463085851.04518390 XC Correction (0.00858s) started
T02 << 1463085851.04520798 XC Correction (0.00860s) stopped
T02 << 1463085862.26267505 Atomic (2121.66447s) stopped
T02 >> 1463085862.26279092 Communicate (1508.08405s) started
T02 << 1463085871.35709810 Communicate (1517.17836s) stopped
T02 << 1463085871.35713291 Hamiltonian (11667.29063s) stopped
T02 >> 1463085871.35715604 LCAO eigensolver (19896.43205s) started
T02 >> 1463085871.35716891 Potential matrix (423.61115s) started
T02 << 1463085872.79882312 Potential matrix (425.05280s) stopped
T02 >> 1463085872.79889202 DistributedAtomicCorrection (226.58822s) started
T02 << 1463085873.59118104 DistributedAtomicCorrection (227.38051s) stopped
T02 >> 1463085873.59127808 Distribute overlap matrix (2042.11223s) started
T02 >> 1463085873.59130096 blocked summation (1469.27046s) started
T02 << 1463085878.97073793 blocked summation (1474.64989s) stopped
T02 >> 1463085878.97992301 Scalapack redistribute (569.99954s) started
T02 << 1463085880.95677495 Scalapack redistribute (571.97640s) stopped
T02 << 1463085880.95687604 Distribute overlap matrix (2049.47783s) stopped
T02 >> 1463085880.96153498 Blacs Orbital Layouts (16390.54975s) started
T02 >> 1463085880.96986103 General diagonalize (16301.11088s) started
T02 << 1463085934.40967989 General diagonalize (16354.55070s) stopped
T02 >> 1463085934.40972495 Redistribute coefs (1.37505s) started
T02 << 1463085934.41437697 Redistribute coefs (1.37970s) stopped
T02 >> 1463085934.41443801 Send coefs to domains (85.52259s) started
T02 << 1463085934.65960789 Send coefs to domains (85.76776s) stopped
T02 << 1463085934.65995002 Blacs Orbital Layouts (16444.24817s) stopped
T02 >> 1463085934.65998793 Calculate projections (812.15545s) started
T02 << 1463085937.46548200 Calculate projections (814.96094s) stopped
T02 << 1463085937.46582007 LCAO eigensolver (19962.54071s) stopped
T02 >> 1463085938.64247608 Density (4516.48129s) started
T02 >> 1463085938.64249110 Pseudo density (3729.99934s) started
T02 >> 1463085938.64483404 Calculate density matrix (3404.05356s) started
T02 << 1463085953.08085990 Calculate density matrix (3418.48958s) stopped
T02 >> 1463085953.08091402 Construct density (321.10687s) started
T02 << 1463085954.42605090 Construct density (322.45201s) stopped
T02 >> 1463085954.44268298 Symmetrize density (0.02002s) started
T02 << 1463085954.44273901 Symmetrize density (0.02008s) stopped
T02 << 1463085954.44503403 Pseudo density (3745.80189s) stopped
T02 >> 1463085954.44509006 Atomic density matrices (690.01892s) started
T02 << 1463085957.39633393 Atomic density matrices (692.97017s) stopped
T02 >> 1463085957.39637709 Multipole moments (2.64993s) started
T02 << 1463085957.40957594 Multipole moments (2.66313s) stopped
T02 >> 1463085957.40960002 Normalize (1.54106s) started
T02 << 1463085957.41840410 Normalize (1.54986s) stopped
T02 >> 1463085957.41845894 Mix (92.25357s) started
T02 << 1463085957.81234193 Mix (92.64746s) stopped
T02 << 1463085957.81240606 Density (4535.65122s) stopped
T02 >> 1463085957.81243491 Hamiltonian (11667.29064s) started
T02 >> 1463085957.81245089 vbar (5.87839s) started
T02 << 1463085957.83549094 vbar (5.90143s) stopped
T02 >> 1463085957.83558297 XC 3D grid (6662.10645s) started
T02 >> 1463085958.32922792 van der Waals (6445.91415s) started
T02 >> 1463085958.43698692 semilocal (1297.66887s) started
T02 << 1463085963.79709601 semilocal (1303.02898s) stopped
T02 >> 1463085963.86708903 redistribute (657.28915s) started
T02 << 1463085964.88121510 redistribute (658.30328s) stopped
T02 >> 1463085964.88140893 libvdwxc nonlocal (4448.43993s) started
T02 << 1463085983.53197598 libvdwxc nonlocal (4467.09050s) stopped
T02 >> 1463085983.53204298 redistribute (658.30331s) started
T02 << 1463085985.44266701 redistribute (660.21393s) stopped
T02 << 1463085985.44425988 van der Waals (6473.02918s) stopped
T02 << 1463085985.85668302 XC 3D grid (6690.12755s) stopped
T02 >> 1463085985.85672593 Poisson (1269.96773s) started
T02 << 1463085990.23551393 Poisson (1274.34652s) stopped
T02 >> 1463085990.23560309 Hartree integrate/restrict (90.42870s) started
T02 << 1463085990.27344298 Hartree integrate/restrict (90.46654s) stopped
T02 >> 1463085990.27351093 Hartree integrate/restrict (90.46658s) started
T02 << 1463085990.59833598 Hartree integrate/restrict (90.79141s) stopped
T02 >> 1463085990.59844899 Atomic (2121.66449s) started
T02 >> 1463085990.60104895 XC Correction (0.00861s) started
T02 << 1463085990.60107207 XC Correction (0.00864s) stopped
T02 << 1463086001.39320898 Atomic (2132.45925s) stopped
T02 >> 1463086001.39332294 Communicate (1517.17838s) started
T02 << 1463086010.17276907 Communicate (1525.95783s) stopped
T02 << 1463086010.17280602 Hamiltonian (11719.65101s) stopped
T02 >> 1463086010.17283106 LCAO eigensolver (19962.54073s) started
T02 >> 1463086010.17284393 Potential matrix (425.05284s) started
T02 << 1463086011.61114502 Potential matrix (426.49114s) stopped
T02 >> 1463086011.61122990 DistributedAtomicCorrection (227.38055s) started
T02 << 1463086012.42586303 DistributedAtomicCorrection (228.19518s) stopped
T02 >> 1463086012.42595696 Distribute overlap matrix (2049.47784s) started
T02 >> 1463086012.42598009 blocked summation (1474.64992s) started
T02 << 1463086017.84734893 blocked summation (1480.07129s) stopped
T02 >> 1463086017.85773492 Scalapack redistribute (571.97646s) started
T02 << 1463086019.72343302 Scalapack redistribute (573.84216s) stopped
T02 << 1463086019.72352290 Distribute overlap matrix (2056.77541s) stopped
T02 >> 1463086019.72825503 Blacs Orbital Layouts (16444.24819s) started
T02 >> 1463086019.73653603 General diagonalize (16354.55074s) started
T02 << 1463086072.67746592 General diagonalize (16407.49167s) stopped
T02 >> 1463086072.67751098 Redistribute coefs (1.37975s) started
T02 << 1463086072.68263793 Redistribute coefs (1.38488s) stopped
T02 >> 1463086072.68267703 Send coefs to domains (85.76780s) started
T02 << 1463086073.07128596 Send coefs to domains (86.15641s) stopped
T02 << 1463086073.07164097 Blacs Orbital Layouts (16497.59157s) stopped
T02 >> 1463086073.07167602 Calculate projections (814.96099s) started
T02 << 1463086075.87690997 Calculate projections (817.76622s) stopped
T02 << 1463086075.87723899 LCAO eigensolver (20028.24514s) stopped
T02 << 1463086077.05491590 SCF-cycle (36683.36477s) stopped
T02 >> 1463086081.34417605 Force calculation (4643.23432s) started
T02 >> 1463086081.34423900 LCAO forces (3749.64426s) started
T02 >> 1463086081.34458899 Initial (0.00125s) started
T02 << 1463086081.34459901 Initial (0.00126s) stopped
T02 >> 1463086081.35170507 Get density matrix (2003.05134s) started
T02 << 1463086090.52694011 Get density matrix (2012.22658s) stopped
T02 >> 1463086090.52700210 Potential (525.36251s) started
T02 << 1463086100.26959896 Potential (535.10511s) stopped
T02 >> 1463086100.26966095 Get density matrix (2012.22663s) started
T02 << 1463086129.23701906 Get density matrix (2041.19399s) stopped
T02 >> 1463086129.23707390 Prepare TCI loop (134.46250s) started
T02 >> 1463086129.23758101 Get neighbors (116.99429s) started
T02 << 1463086131.27362204 Get neighbors (119.03034s) stopped
T02 >> 1463086131.27409291 broadcast dH (17.40757s) started
T02 << 1463086132.12470198 broadcast dH (18.25818s) stopped
T02 << 1463086132.12474608 Prepare TCI loop (137.35018s) stopped
T02 >> 1463086132.12476492 Not so complicated loop (348.06761s) started
T02 << 1463086138.36640501 Not so complicated loop (354.30925s) stopped
T02 >> 1463086138.48932600 Complicated loop (730.36134s) started
T02 << 1463086151.65909290 Complicated loop (743.53111s) stopped
T02 >> 1463086151.66889691 Wait for sum (0.00587s) started
T02 << 1463086151.66898608 Wait for sum (0.00596s) stopped
T02 << 1463086151.66900110 LCAO forces (3819.96903s) stopped
T02 << 1463086168.63911200 Force calculation (4730.52926s) stopped
T02 >> 1463086168.65774012 Initialization (7234.63769s) started
T02 << 1463086168.65792608 Initialization (7234.63787s) stopped
T02 >> 1463086168.65818095 Initialization (7234.63789s) started
T02 << 1463086168.65832305 Initialization (7234.63803s) stopped
T02 >> 1463086168.65846491 Initialization (7234.63805s) started
T02 << 1463086168.65860391 Initialization (7234.63818s) stopped
T02 >> 1463086188.92989898 Initialization (7234.63820s) started
T02 >> 1463086189.10642195 Basic WFS set positions (6.67736s) started
T02 >> 1463086189.10644698 Redistribute (0.01669s) started
T02 << 1463086189.10658097 Redistribute (0.01683s) stopped
T02 << 1463086189.25542808 Basic WFS set positions (6.82637s) stopped
T02 >> 1463086189.25547600 Basis functions set positions (118.52617s) started
T02 << 1463086191.59111905 Basis functions set positions (120.86182s) stopped
T02 >> 1463086191.59476709 TCI: Calculate S, T, P (1100.26748s) started
T02 << 1463086213.06143594 TCI: Calculate S, T, P (1121.73415s) stopped
T02 >> 1463086213.06152797 blocked summation (1841.94224s) started
T02 << 1463086255.34842801 blocked summation (1884.22914s) stopped
T02 >> 1463086255.35728002 Scalapack redistribute (259.14146s) started
T02 << 1463086261.78822303 Scalapack redistribute (265.57240s) stopped
T02 >> 1463086261.78933311 blocked summation (1884.22920s) started
T02 << 1463086262.84063911 blocked summation (1885.28051s) stopped
T02 >> 1463086262.85024905 Scalapack redistribute (265.57245s) started
T02 << 1463086263.14186502 Scalapack redistribute (265.86406s) stopped
T02 >> 1463086263.14409399 Redistribute (0.07824s) started
T02 << 1463086263.14484692 Redistribute (0.07899s) stopped
T02 >> 1463086264.87534308 Redistribute (0.07901s) started
T02 << 1463086264.87601805 Redistribute (0.07968s) stopped
T02 >> 1463086264.89242291 LCAO WFS Initialize (3797.15916s) started
T02 >> 1463086264.89249206 Density initialize from wavefunctions (783.77876s) started
T02 >> 1463086264.89672804 Calculate density matrix (538.74166s) started
T02 << 1463086274.79915404 Calculate density matrix (548.64408s) stopped
T02 >> 1463086274.79924607 Construct density (72.23969s) started
T02 << 1463086276.13504100 Construct density (73.57549s) stopped
T02 >> 1463086276.14896393 Symmetrize density (0.00446s) started
T02 << 1463086276.14903307 Symmetrize density (0.00453s) stopped
T02 << 1463086279.33598804 Density initialize from wavefunctions (798.22226s) stopped
T02 >> 1463086279.33626890 Hamiltonian (3012.38613s) started
T02 >> 1463086279.33628798 vbar (1.35170s) started
T02 << 1463086279.36865401 vbar (1.38407s) stopped
T02 >> 1463086279.36874390 XC 3D grid (1525.04957s) started
T02 >> 1463086279.82137704 van der Waals (1476.12107s) started
T02 >> 1463086279.92565894 semilocal (299.89338s) started
T02 << 1463086285.38869500 semilocal (305.35642s) stopped
T02 >> 1463086285.45760393 redistribute (146.22391s) started
T02 << 1463086286.34222388 redistribute (147.10853s) stopped
T02 >> 1463086286.34227490 libvdwxc nonlocal (1020.28942s) started
T02 << 1463086305.01807094 libvdwxc nonlocal (1038.96521s) stopped
T02 >> 1463086305.01814508 redistribute (147.10857s) started
T02 << 1463086306.61323094 redistribute (148.70366s) stopped
T02 << 1463086306.61429405 van der Waals (1502.91399s) stopped
T02 << 1463086307.04466510 XC 3D grid (1552.72549s) stopped
T02 >> 1463086307.04473710 Poisson (575.85875s) started
T02 << 1463086316.60273290 Poisson (585.41675s) stopped
T02 >> 1463086316.60280108 Hartree integrate/restrict (20.99099s) started
T02 << 1463086316.65256500 Hartree integrate/restrict (21.04075s) stopped
T02 >> 1463086316.65264392 Hartree integrate/restrict (21.04080s) started
T02 << 1463086316.98386788 Hartree integrate/restrict (21.37203s) stopped
T02 >> 1463086316.98395610 Atomic (530.37725s) started
T02 >> 1463086316.98815393 XC Correction (0.00214s) started
T02 << 1463086316.98818398 XC Correction (0.00217s) stopped
T02 << 1463086328.62525892 Atomic (542.01855s) stopped
T02 >> 1463086328.62546110 Communicate (358.71616s) started
T02 << 1463086337.81336498 Communicate (367.90406s) stopped
T02 << 1463086337.81340790 Hamiltonian (3070.86327s) stopped
T02 << 1463086337.81342292 LCAO WFS Initialize (3870.08016s) stopped
T02 << 1463086337.82647491 Initialization (7383.53478s) stopped
T02 >> 1463086337.85637903 SCF-cycle (36683.36479s) started
T02 >> 1463086337.85643601 LCAO eigensolver (20028.24515s) started
T02 >> 1463086337.85644889 Potential matrix (426.49119s) started
T02 << 1463086339.28371501 Potential matrix (427.91845s) stopped
T02 >> 1463086339.28380394 DistributedAtomicCorrection (228.19522s) started
T02 << 1463086340.09148598 DistributedAtomicCorrection (229.00290s) stopped
T02 >> 1463086340.09153891 Distribute overlap matrix (2056.77542s) started
T02 >> 1463086340.09159207 blocked summation (1480.07132s) started
T02 << 1463086345.51032495 blocked summation (1485.49006s) stopped
T02 >> 1463086345.51986098 Scalapack redistribute (573.84222s) started
T02 << 1463086347.35619998 Scalapack redistribute (575.67856s) stopped
T02 << 1463086347.35628510 Distribute overlap matrix (2064.04016s) stopped
T02 >> 1463086347.36076188 Blacs Orbital Layouts (16497.59159s) started
T02 >> 1463086347.36843705 General diagonalize (16407.49170s) started
T02 << 1463086403.58317709 General diagonalize (16463.70644s) stopped
T02 >> 1463086403.58322191 Redistribute coefs (1.38491s) started
T02 << 1463086403.58824706 Redistribute coefs (1.38994s) stopped
T02 >> 1463086403.58828712 Send coefs to domains (86.15645s) started
T02 << 1463086403.82314491 Send coefs to domains (86.39131s) stopped
T02 << 1463086403.82341790 Blacs Orbital Layouts (16554.05425s) stopped
T02 >> 1463086403.82344699 Calculate projections (817.76627s) started
T02 << 1463086406.61101198 Calculate projections (820.55383s) stopped
T02 << 1463086406.61122799 LCAO eigensolver (20096.99995s) stopped
T02 >> 1463086407.78188300 Density (4535.65123s) started
T02 >> 1463086407.78189802 Pseudo density (3745.80193s) started
T02 >> 1463086407.78471303 Calculate density matrix (3418.48962s) started
T02 << 1463086421.90216589 Calculate density matrix (3432.60707s) stopped
T02 >> 1463086421.90221810 Construct density (322.45206s) started
T02 << 1463086423.23401093 Construct density (323.78386s) stopped
T02 >> 1463086423.25006008 Symmetrize density (0.02010s) started
T02 << 1463086423.25011492 Symmetrize density (0.02015s) stopped
T02 << 1463086423.25239992 Pseudo density (3761.27243s) stopped
T02 >> 1463086423.25245309 Atomic density matrices (692.97019s) started
T02 << 1463086426.17275310 Atomic density matrices (695.89049s) stopped
T02 >> 1463086426.17278504 Multipole moments (2.66315s) started
T02 << 1463086426.18714690 Multipole moments (2.67751s) stopped
T02 >> 1463086426.18717003 Normalize (1.54990s) started
T02 << 1463086426.19359398 Normalize (1.55632s) stopped
T02 >> 1463086426.19364500 Mix (92.64752s) started
T02 << 1463086426.57190204 Mix (93.02577s) stopped
T02 << 1463086426.57195210 Density (4554.44130s) stopped
T02 >> 1463086426.57197809 Hamiltonian (11719.65103s) started
T02 >> 1463086426.57199311 vbar (5.90148s) started
T02 << 1463086426.59530210 vbar (5.92479s) stopped
T02 >> 1463086426.59543395 XC 3D grid (6690.12758s) started
T02 >> 1463086427.07025504 van der Waals (6473.02927s) started
T02 >> 1463086427.17665601 semilocal (1303.02907s) started
T02 << 1463086432.52580404 semilocal (1308.37822s) stopped
T02 >> 1463086432.59914207 redistribute (660.21399s) started
T02 << 1463086433.62802100 redistribute (661.24287s) stopped
T02 >> 1463086433.62806392 libvdwxc nonlocal (4467.09055s) started
T02 << 1463086452.26434898 libvdwxc nonlocal (4485.72683s) stopped
T02 >> 1463086452.26442003 redistribute (661.24290s) started
T02 << 1463086454.21241999 redistribute (663.19090s) stopped
T02 << 1463086454.21358800 van der Waals (6500.17260s) stopped
T02 << 1463086454.64026499 XC 3D grid (6718.17241s) stopped
T02 >> 1463086454.64030600 Poisson (1274.34659s) started
T02 << 1463086459.03701901 Poisson (1278.74330s) stopped
T02 >> 1463086459.03708291 Hartree integrate/restrict (90.79147s) started
T02 << 1463086459.08462095 Hartree integrate/restrict (90.83901s) stopped
T02 >> 1463086459.08467507 Hartree integrate/restrict (90.83904s) started
T02 << 1463086459.40170002 Hartree integrate/restrict (91.15606s) stopped
T02 >> 1463086459.40180206 Atomic (2132.45928s) started
T02 >> 1463086459.40521193 XC Correction (0.00865s) started
T02 << 1463086459.40523291 XC Correction (0.00867s) stopped
T02 << 1463086471.06599498 Atomic (2144.12347s) stopped
T02 >> 1463086471.06614804 Communicate (1525.95785s) started
T02 << 1463086480.22611809 Communicate (1535.11782s) stopped
T02 << 1463086480.22615910 Hamiltonian (11773.30521s) stopped
T02 >> 1463086480.22618604 LCAO eigensolver (20096.99996s) started
T02 >> 1463086480.22620010 Potential matrix (427.91851s) started
T02 << 1463086481.66570807 Potential matrix (429.35801s) stopped
T02 >> 1463086481.66579604 DistributedAtomicCorrection (229.00294s) started
T02 << 1463086482.47348690 DistributedAtomicCorrection (229.81064s) stopped
T02 >> 1463086482.47354198 Distribute overlap matrix (2064.04018s) started
T02 >> 1463086482.47359610 blocked summation (1485.49010s) started
T02 << 1463086487.93906498 blocked summation (1490.95556s) stopped
T02 >> 1463086487.94816399 Scalapack redistribute (575.67862s) started
T02 << 1463086489.80841303 Scalapack redistribute (577.53887s) stopped
T02 << 1463086489.80853510 Distribute overlap matrix (2071.37517s) stopped
T02 >> 1463086489.81287694 Blacs Orbital Layouts (16554.05427s) started
T02 >> 1463086489.82069802 General diagonalize (16463.70648s) started
T02 << 1463086544.36661911 General diagonalize (16518.25240s) stopped
T02 >> 1463086544.36667705 Redistribute coefs (1.38997s) started
T02 << 1463086544.37151408 Redistribute coefs (1.39480s) stopped
T02 >> 1463086544.37156105 Send coefs to domains (86.39134s) started
T02 << 1463086544.74518991 Send coefs to domains (86.76497s) stopped
T02 << 1463086544.74543190 Blacs Orbital Layouts (16608.98682s) stopped
T02 >> 1463086544.74546289 Calculate projections (820.55388s) started
T02 << 1463086547.53671598 Calculate projections (823.34513s) stopped
T02 << 1463086547.53693891 LCAO eigensolver (20164.31072s) stopped
T02 >> 1463086548.71235704 Density (4554.44131s) started
T02 >> 1463086548.71237111 Pseudo density (3761.27247s) started
T02 >> 1463086548.71544504 Calculate density matrix (3432.60710s) started
T02 << 1463086562.81363702 Calculate density matrix (3446.70530s) stopped
T02 >> 1463086562.81368995 Construct density (323.78390s) started
T02 << 1463086564.15219402 Construct density (325.12241s) stopped
T02 >> 1463086564.16857505 Symmetrize density (0.02017s) started
T02 << 1463086564.16863298 Symmetrize density (0.02023s) stopped
T02 << 1463086564.17089701 Pseudo density (3776.73100s) stopped
T02 >> 1463086564.17095089 Atomic density matrices (695.89051s) started
T02 << 1463086567.12699890 Atomic density matrices (698.84656s) stopped
T02 >> 1463086567.12704206 Multipole moments (2.67753s) started
T02 << 1463086567.14128304 Multipole moments (2.69177s) stopped
T02 >> 1463086567.14130712 Normalize (1.55636s) started
T02 << 1463086567.14850593 Normalize (1.56356s) stopped
T02 >> 1463086567.14854693 Mix (93.02582s) started
T02 << 1463086567.50907993 Mix (93.38635s) stopped
T02 << 1463086567.50912499 Density (4573.23808s) stopped
T02 >> 1463086567.50914907 Hamiltonian (11773.30522s) started
T02 >> 1463086567.50916290 vbar (5.92487s) started
T02 << 1463086567.53115797 vbar (5.94686s) stopped
T02 >> 1463086567.53127289 XC 3D grid (6718.17244s) started
T02 >> 1463086567.99617195 van der Waals (6500.17263s) started
T02 >> 1463086568.10441899 semilocal (1308.37831s) started
T02 << 1463086573.47879696 semilocal (1313.75269s) stopped
T02 >> 1463086573.54920602 redistribute (663.19094s) started
T02 << 1463086574.56021404 redistribute (664.20195s) stopped
T02 >> 1463086574.56031108 libvdwxc nonlocal (4485.72688s) started
T02 << 1463086593.27405596 libvdwxc nonlocal (4504.44063s) stopped
T02 >> 1463086593.27412796 redistribute (664.20198s) started
T02 << 1463086595.17074609 redistribute (666.09860s) stopped
T02 << 1463086595.17303300 van der Waals (6527.34949s) stopped
T02 << 1463086595.58871698 XC 3D grid (6746.22989s) stopped
T02 >> 1463086595.58875895 Poisson (1278.74335s) started
T02 << 1463086599.98663211 Poisson (1283.14122s) stopped
T02 >> 1463086599.98671603 Hartree integrate/restrict (91.15611s) started
T02 << 1463086600.03076196 Hartree integrate/restrict (91.20015s) stopped
T02 >> 1463086600.03086495 Hartree integrate/restrict (91.20022s) started
T02 << 1463086600.37642193 Hartree integrate/restrict (91.54578s) stopped
T02 >> 1463086600.37651801 Atomic (2144.12350s) started
T02 >> 1463086600.37958503 XC Correction (0.00868s) started
T02 << 1463086600.37960696 XC Correction (0.00871s) stopped
T02 << 1463086612.04824495 Atomic (2155.79522s) stopped
T02 >> 1463086612.04837799 Communicate (1535.11785s) started
T02 << 1463086621.29617906 Communicate (1544.36565s) stopped
T02 << 1463086621.29622102 Hamiltonian (11827.09229s) stopped
T02 >> 1463086621.29624891 LCAO eigensolver (20164.31074s) started
T02 >> 1463086621.29626203 Potential matrix (429.35806s) started
T02 << 1463086622.74353504 Potential matrix (430.80534s) stopped
T02 >> 1463086622.74362302 DistributedAtomicCorrection (229.81068s) started
T02 << 1463086623.56998992 DistributedAtomicCorrection (230.63705s) stopped
T02 >> 1463086623.57011700 Distribute overlap matrix (2071.37518s) started
T02 >> 1463086623.57014394 blocked summation (1490.95560s) started
T02 << 1463086629.00986004 blocked summation (1496.39532s) stopped
T02 >> 1463086629.01944995 Scalapack redistribute (577.53894s) started
T02 << 1463086630.84213209 Scalapack redistribute (579.36162s) stopped
T02 << 1463086630.84221411 Distribute overlap matrix (2078.64728s) stopped
T02 >> 1463086630.84665394 Blacs Orbital Layouts (16608.98684s) started
T02 >> 1463086630.85454893 General diagonalize (16518.25244s) started
T02 << 1463086687.27192593 General diagonalize (16574.66982s) stopped
T02 >> 1463086687.27197790 Redistribute coefs (1.39484s) started
T02 << 1463086687.27707291 Redistribute coefs (1.39994s) stopped
T02 >> 1463086687.27711892 Send coefs to domains (86.76501s) started
T02 << 1463086687.52602506 Send coefs to domains (87.01392s) stopped
T02 << 1463086687.52630496 Blacs Orbital Layouts (16665.66650s) stopped
T02 >> 1463086687.52635407 Calculate projections (823.34519s) started
T02 << 1463086690.32382011 Calculate projections (826.14265s) stopped
T02 << 1463086690.32418990 LCAO eigensolver (20233.33868s) stopped
T02 >> 1463086691.49784493 Density (4573.23809s) started
T02 >> 1463086691.49786091 Pseudo density (3776.73104s) started
T02 >> 1463086691.50043106 Calculate density matrix (3446.70533s) started
T02 << 1463086705.59955311 Calculate density matrix (3460.80445s) stopped
T02 >> 1463086705.59963894 Construct density (325.12246s) started
T02 << 1463086706.93943691 Construct density (326.46225s) stopped
T02 >> 1463086706.95363307 Symmetrize density (0.02025s) started
T02 << 1463086706.95370698 Symmetrize density (0.02032s) stopped
T02 << 1463086706.95568204 Pseudo density (3792.18886s) stopped
T02 >> 1463086706.95574808 Atomic density matrices (698.84659s) started
T02 << 1463086709.94086909 Atomic density matrices (701.83171s) stopped
T02 >> 1463086709.94091797 Multipole moments (2.69178s) started
T02 << 1463086709.95544195 Multipole moments (2.70631s) stopped
T02 >> 1463086709.95546603 Normalize (1.56359s) started
T02 << 1463086709.96148396 Normalize (1.56961s) stopped
T02 >> 1463086709.96162200 Mix (93.38640s) started
T02 << 1463086710.38507509 Mix (93.80985s) stopped
T02 << 1463086710.38514805 Density (4592.12539s) stopped
T02 >> 1463086710.38518000 Hamiltonian (11827.09231s) started
T02 >> 1463086710.38519597 vbar (5.94693s) started
T02 << 1463086710.41180706 vbar (5.97354s) stopped
T02 >> 1463086710.41193700 XC 3D grid (6746.22992s) started
T02 >> 1463086710.83922100 van der Waals (6527.34956s) started
T02 >> 1463086710.94827104 semilocal (1313.75279s) started
T02 << 1463086716.31663895 semilocal (1319.12115s) stopped
T02 >> 1463086716.38621902 redistribute (666.09867s) started
T02 << 1463086717.39189911 redistribute (667.10435s) stopped
T02 >> 1463086717.39199495 libvdwxc nonlocal (4504.44068s) started
T02 << 1463086736.34441090 libvdwxc nonlocal (4523.39309s) stopped
T02 >> 1463086736.34449100 redistribute (667.10438s) started
T02 << 1463086738.29413009 redistribute (669.05402s) stopped
T02 << 1463086738.29550695 van der Waals (6554.80584s) stopped
T02 << 1463086738.71234012 XC 3D grid (6774.53032s) stopped
T02 >> 1463086738.71238303 Poisson (1283.14129s) started
T02 << 1463086743.11948204 Poisson (1287.54838s) stopped
T02 >> 1463086743.11957312 Hartree integrate/restrict (91.54582s) started
T02 << 1463086743.15585303 Hartree integrate/restrict (91.58210s) stopped
T02 >> 1463086743.15598512 Hartree integrate/restrict (91.58219s) started
T02 << 1463086743.49963593 Hartree integrate/restrict (91.92584s) stopped
T02 >> 1463086743.49973702 Atomic (2155.79525s) started
T02 >> 1463086743.50243402 XC Correction (0.00872s) started
T02 << 1463086743.50245190 XC Correction (0.00873s) stopped
T02 << 1463086754.74194098 Atomic (2167.03745s) stopped
T02 >> 1463086754.74205208 Communicate (1544.36568s) started
T02 << 1463086764.13158703 Communicate (1553.75522s) stopped
T02 << 1463086764.13162303 Hamiltonian (11880.83875s) stopped
T02 >> 1463086764.13164806 LCAO eigensolver (20233.33870s) started
T02 >> 1463086764.13165998 Potential matrix (430.80539s) started
T02 << 1463086765.58419800 Potential matrix (432.25793s) stopped
T02 >> 1463086765.58426690 DistributedAtomicCorrection (230.63709s) started
T02 << 1463086766.38798308 DistributedAtomicCorrection (231.44081s) stopped
T02 >> 1463086766.38808393 Distribute overlap matrix (2078.64729s) started
T02 >> 1463086766.38810706 blocked summation (1496.39536s) started
T02 << 1463086771.83177996 blocked summation (1501.83903s) stopped
T02 >> 1463086771.84085703 Scalapack redistribute (579.36167s) started
T02 << 1463086773.74050307 Scalapack redistribute (581.26131s) stopped
T02 << 1463086773.74056101 Distribute overlap matrix (2085.99977s) stopped
T02 >> 1463086773.74509192 Blacs Orbital Layouts (16665.66651s) started
T02 >> 1463086773.75290394 General diagonalize (16574.66986s) started
T02 << 1463086831.33508492 General diagonalize (16632.25204s) stopped
T02 >> 1463086831.33512807 Redistribute coefs (1.39997s) started
T02 << 1463086831.33969498 Redistribute coefs (1.40454s) stopped
T02 >> 1463086831.33973289 Send coefs to domains (87.01400s) started
T02 << 1463086831.51524997 Send coefs to domains (87.18952s) stopped
T02 << 1463086831.51557589 Blacs Orbital Layouts (16723.43700s) stopped
T02 >> 1463086831.51562595 Calculate projections (826.14271s) started
T02 << 1463086834.31290293 Calculate projections (828.93999s) stopped
T02 << 1463086834.31323791 LCAO eigensolver (20303.52029s) stopped
T02 >> 1463086835.52256608 Density (4592.12541s) started
T02 >> 1463086835.52258110 Pseudo density (3792.18892s) started
T02 >> 1463086835.52562904 Calculate density matrix (3460.80451s) started
T02 << 1463086849.87422395 Calculate density matrix (3475.15311s) stopped
T02 >> 1463086849.87433791 Construct density (326.46232s) started
T02 << 1463086851.20517492 Construct density (327.79315s) stopped
T02 >> 1463086851.22096801 Symmetrize density (0.02034s) started
T02 << 1463086851.22102308 Symmetrize density (0.02039s) stopped
T02 << 1463086851.22327805 Pseudo density (3807.88961s) stopped
T02 >> 1463086851.22333288 Atomic density matrices (701.83174s) started
T02 << 1463086854.03959990 Atomic density matrices (704.64801s) stopped
T02 >> 1463086854.03964901 Multipole moments (2.70632s) started
T02 << 1463086854.05368900 Multipole moments (2.72036s) stopped
T02 >> 1463086854.05371189 Normalize (1.56971s) started
T02 << 1463086854.06112599 Normalize (1.57713s) stopped
T02 >> 1463086854.06116891 Mix (93.80992s) started
T02 << 1463086854.45627189 Mix (94.20502s) stopped
T02 << 1463086854.45631194 Density (4611.05915s) stopped
T02 >> 1463086854.45633411 Hamiltonian (11880.83876s) started
T02 >> 1463086854.45634794 vbar (5.97361s) started
T02 << 1463086854.47276402 vbar (5.99003s) stopped
T02 >> 1463086854.47286010 XC 3D grid (6774.53036s) started
T02 >> 1463086854.99376798 van der Waals (6554.80589s) started
T02 >> 1463086855.09785008 semilocal (1319.12121s) started
T02 << 1463086860.45365405 semilocal (1324.47702s) stopped
T02 >> 1463086860.52238703 redistribute (669.05408s) started
T02 << 1463086861.52139902 redistribute (670.05309s) stopped
T02 >> 1463086861.52149105 libvdwxc nonlocal (4523.39315s) started
T02 << 1463086880.08464408 libvdwxc nonlocal (4541.95630s) stopped
T02 >> 1463086880.08471203 redistribute (670.05312s) started
T02 << 1463086881.91946912 redistribute (671.88788s) stopped
T02 << 1463086881.92055988 van der Waals (6581.73268s) stopped
T02 << 1463086882.34015608 XC 3D grid (6802.39765s) stopped
T02 >> 1463086882.34019995 Poisson (1287.54845s) started
T02 << 1463086886.74733090 Poisson (1291.95558s) stopped
T02 >> 1463086886.74738789 Hartree integrate/restrict (91.92589s) started
T02 << 1463086886.78285193 Hartree integrate/restrict (91.96135s) stopped
T02 >> 1463086886.78292203 Hartree integrate/restrict (91.96140s) started
T02 << 1463086887.11641908 Hartree integrate/restrict (92.29489s) stopped
T02 >> 1463086887.11649799 Atomic (2167.03748s) started
T02 >> 1463086887.11906695 XC Correction (0.00875s) started
T02 << 1463086887.11908388 XC Correction (0.00876s) stopped
T02 << 1463086897.94238997 Atomic (2177.86337s) stopped
T02 >> 1463086897.94249797 Communicate (1553.75524s) started
T02 << 1463086906.79467201 Communicate (1562.60741s) stopped
T02 << 1463086906.79470491 Hamiltonian (11933.17713s) stopped
T02 >> 1463086906.79472804 LCAO eigensolver (20303.52030s) started
T02 >> 1463086906.79473996 Potential matrix (432.25797s) started
T02 << 1463086908.22742701 Potential matrix (433.69065s) stopped
T02 >> 1463086908.22749591 DistributedAtomicCorrection (231.44084s) started
T02 << 1463086909.05150509 DistributedAtomicCorrection (232.26485s) stopped
T02 >> 1463086909.05160093 Distribute overlap matrix (2085.99978s) started
T02 >> 1463086909.05162811 blocked summation (1501.83906s) started
T02 << 1463086914.49554396 blocked summation (1507.28298s) stopped
T02 >> 1463086914.50539899 Scalapack redistribute (581.26134s) started
T02 << 1463086916.41816711 Scalapack redistribute (583.17411s) stopped
T02 << 1463086916.41825390 Distribute overlap matrix (2093.36644s) stopped
T02 >> 1463086916.42267489 Blacs Orbital Layouts (16723.43702s) started
T02 >> 1463086916.43055105 General diagonalize (16632.25208s) started
T02 << 1463086975.31970596 General diagonalize (16691.14123s) stopped
T02 >> 1463086975.31975007 Redistribute coefs (1.40457s) started
T02 << 1463086975.32436490 Redistribute coefs (1.40918s) stopped
T02 >> 1463086975.32440495 Send coefs to domains (87.18959s) started
T02 << 1463086975.42733502 Send coefs to domains (87.29252s) stopped
T02 << 1463086975.42755795 Blacs Orbital Layouts (16782.44190s) stopped
T02 >> 1463086975.42759609 Calculate projections (828.94004s) started
T02 << 1463086978.22537088 Calculate projections (831.73781s) stopped
T02 << 1463086978.22570801 LCAO eigensolver (20374.95128s) stopped
T02 << 1463086979.40121508 SCF-cycle (37324.90963s) stopped
T02 >> 1463086983.71873403 Force calculation (4730.52928s) started
T02 >> 1463086983.71879601 LCAO forces (3819.96904s) started
T02 >> 1463086983.71914411 Initial (0.00127s) started
T02 << 1463086983.71915507 Initial (0.00129s) stopped
T02 >> 1463086983.72625494 Get density matrix (2041.19402s) started
T02 << 1463086992.92536592 Get density matrix (2050.39313s) stopped
T02 >> 1463086992.92541003 Potential (535.10515s) started
T02 << 1463087002.61605406 Potential (544.79580s) stopped
T02 >> 1463087002.61610889 Get density matrix (2050.39316s) started
T02 << 1463087030.35806990 Get density matrix (2078.13513s) stopped
T02 >> 1463087030.35812902 Prepare TCI loop (137.35019s) started
T02 >> 1463087030.35863900 Get neighbors (119.03039s) started
T02 << 1463087032.39953899 Get neighbors (121.07129s) stopped
T02 >> 1463087032.40014291 broadcast dH (18.25820s) started
T02 << 1463087033.21347904 broadcast dH (19.07154s) stopped
T02 << 1463087033.21352291 Prepare TCI loop (140.20558s) stopped
T02 >> 1463087033.21354198 Not so complicated loop (354.30929s) started
T02 << 1463087039.45805001 Not so complicated loop (360.55380s) stopped
T02 >> 1463087039.58190989 Complicated loop (743.53114s) started
T02 << 1463087052.81201792 Complicated loop (756.76125s) stopped
T02 >> 1463087052.82880211 Wait for sum (0.00597s) started
T02 << 1463087052.82890010 Wait for sum (0.00607s) stopped
T02 << 1463087052.82891607 LCAO forces (3889.07916s) stopped
T02 << 1463087069.77936602 Force calculation (4816.58991s) stopped
T02 >> 1463087069.79770803 Initialization (7383.53480s) started
T02 << 1463087069.79790807 Initialization (7383.53500s) stopped
T02 >> 1463087069.79816794 Initialization (7383.53502s) started
T02 << 1463087069.79831100 Initialization (7383.53516s) stopped
T02 >> 1463087069.79845309 Initialization (7383.53517s) started
T02 << 1463087069.79859304 Initialization (7383.53531s) stopped
T02 >> 1463087090.18158388 Initialization (7383.53533s) started
T02 >> 1463087090.22470307 Basic WFS set positions (6.82640s) started
T02 >> 1463087090.22472692 Redistribute (0.01684s) started
T02 << 1463087090.22486091 Redistribute (0.01698s) stopped
T02 << 1463087090.37398911 Basic WFS set positions (6.97568s) stopped
T02 >> 1463087090.37403703 Basis functions set positions (120.86185s) started
T02 << 1463087092.76176691 Basis functions set positions (123.24958s) stopped
T02 >> 1463087092.76552105 TCI: Calculate S, T, P (1121.73419s) started
T02 << 1463087114.00315309 TCI: Calculate S, T, P (1142.97182s) stopped
T02 >> 1463087114.00324798 blocked summation (1885.28054s) started
T02 << 1463087157.92403698 blocked summation (1929.20133s) stopped
T02 >> 1463087157.93262005 Scalapack redistribute (265.86410s) started
T02 << 1463087161.62307310 Scalapack redistribute (269.55455s) stopped
T02 >> 1463087161.62424898 blocked summation (1929.20136s) started
T02 << 1463087162.53068590 blocked summation (1930.10780s) stopped
T02 >> 1463087162.53968310 Scalapack redistribute (269.55462s) started
T02 << 1463087162.82896590 Scalapack redistribute (269.84390s) stopped
T02 >> 1463087162.83106804 Redistribute (0.07970s) started
T02 << 1463087162.83182502 Redistribute (0.08046s) stopped
T02 >> 1463087164.57161999 Redistribute (0.08047s) started
T02 << 1463087164.57221103 Redistribute (0.08106s) stopped
T02 >> 1463087164.58789992 LCAO WFS Initialize (3870.08017s) started
T02 >> 1463087164.58796000 Density initialize from wavefunctions (798.22229s) started
T02 >> 1463087164.59429598 Calculate density matrix (548.64414s) started
T02 << 1463087174.50630999 Calculate density matrix (558.55616s) stopped
T02 >> 1463087174.50636411 Construct density (73.57555s) started
T02 << 1463087175.84198809 Construct density (74.91117s) stopped
T02 >> 1463087175.85652995 Symmetrize density (0.00455s) started
T02 << 1463087175.85659003 Symmetrize density (0.00461s) stopped
T02 << 1463087178.99120498 Density initialize from wavefunctions (812.62554s) stopped
T02 >> 1463087178.99150896 Hamiltonian (3070.86328s) started
T02 >> 1463087178.99152493 vbar (1.38412s) started
T02 << 1463087179.01694393 vbar (1.40953s) stopped
T02 >> 1463087179.01712203 XC 3D grid (1552.72555s) started
T02 >> 1463087179.46148491 van der Waals (1502.91405s) started
T02 >> 1463087179.56599808 semilocal (305.35649s) started
T02 << 1463087184.96275210 semilocal (310.75325s) stopped
T02 >> 1463087185.03849196 redistribute (148.70370s) started
T02 << 1463087186.02807212 redistribute (149.69328s) stopped
T02 >> 1463087186.02811408 libvdwxc nonlocal (1038.96527s) started
T02 << 1463087204.47921395 libvdwxc nonlocal (1057.41637s) stopped
T02 >> 1463087204.47926092 redistribute (149.69331s) started
T02 << 1463087206.38054490 redistribute (151.59460s) stopped
T02 << 1463087206.38219190 van der Waals (1529.83475s) stopped
T02 << 1463087206.80016804 XC 3D grid (1580.50860s) stopped
T02 >> 1463087206.80021000 Poisson (585.41680s) started
T02 << 1463087216.20718098 Poisson (594.82377s) stopped
T02 >> 1463087216.20727801 Hartree integrate/restrict (21.37207s) started
T02 << 1463087216.24464512 Hartree integrate/restrict (21.40943s) stopped
T02 >> 1463087216.24479294 Hartree integrate/restrict (21.40953s) started
T02 << 1463087216.59825897 Hartree integrate/restrict (21.76300s) stopped
T02 >> 1463087216.59833503 Atomic (542.01858s) started
T02 >> 1463087216.60148191 XC Correction (0.00218s) started
T02 << 1463087216.60150003 XC Correction (0.00220s) stopped
T02 << 1463087228.37081409 Atomic (553.79106s) stopped
T02 >> 1463087228.37095690 Communicate (367.90409s) started
T02 << 1463087237.36454892 Communicate (376.89768s) stopped
T02 << 1463087237.36457205 Hamiltonian (3129.23635s) stopped
T02 << 1463087237.36458492 LCAO WFS Initialize (3942.85686s) stopped
T02 << 1463087237.37652898 Initialization (7530.73028s) stopped
T02 >> 1463087237.40408397 SCF-cycle (37324.90965s) started
T02 >> 1463087237.40413189 LCAO eigensolver (20374.95130s) started
T02 >> 1463087237.40414500 Potential matrix (433.69069s) started
T02 << 1463087238.84969997 Potential matrix (435.13625s) stopped
T02 >> 1463087238.84977007 DistributedAtomicCorrection (232.26489s) started
T02 << 1463087239.63858008 DistributedAtomicCorrection (233.05370s) stopped
T02 >> 1463087239.63862705 Distribute overlap matrix (2093.36645s) started
T02 >> 1463087239.63867593 blocked summation (1507.28301s) started
T02 << 1463087245.19700694 blocked summation (1512.84134s) stopped
T02 >> 1463087245.20685101 Scalapack redistribute (583.17417s) started
T02 << 1463087246.98774695 Scalapack redistribute (584.95506s) stopped
T02 << 1463087246.98779798 Distribute overlap matrix (2100.71562s) stopped
T02 >> 1463087246.99219203 Blacs Orbital Layouts (16782.44192s) started
T02 >> 1463087247.00067306 General diagonalize (16691.14127s) started
T02 << 1463087300.87513709 General diagonalize (16745.01573s) stopped
T02 >> 1463087300.87518096 Redistribute coefs (1.40921s) started
T02 << 1463087300.87969494 Redistribute coefs (1.41373s) stopped
T02 >> 1463087300.87973595 Send coefs to domains (87.29256s) started
T02 << 1463087300.99435306 Send coefs to domains (87.40717s) stopped
T02 << 1463087300.99471903 Blacs Orbital Layouts (16836.44445s) stopped
T02 >> 1463087300.99474692 Calculate projections (831.73786s) started
T02 << 1463087303.78417993 Calculate projections (834.52729s) stopped
T02 << 1463087303.78452301 LCAO eigensolver (20441.33169s) stopped
T02 >> 1463087304.95996594 Density (4611.05917s) started
T02 >> 1463087304.95998001 Pseudo density (3807.88966s) started
T02 >> 1463087304.96261692 Calculate density matrix (3475.15319s) started
T02 << 1463087319.23918390 Calculate density matrix (3489.42976s) stopped
T02 >> 1463087319.23923898 Construct density (327.79320s) started
T02 << 1463087320.57559204 Construct density (329.12956s) stopped
T02 >> 1463087320.58985591 Symmetrize density (0.02041s) started
T02 << 1463087320.58991003 Symmetrize density (0.02047s) stopped
T02 << 1463087320.59175611 Pseudo density (3823.52143s) stopped
T02 >> 1463087320.59181499 Atomic density matrices (704.64803s) started
T02 << 1463087323.46957898 Atomic density matrices (707.52580s) stopped
T02 >> 1463087323.46961188 Multipole moments (2.72038s) started
T02 << 1463087323.48423696 Multipole moments (2.73500s) stopped
T02 >> 1463087323.48426104 Normalize (1.57716s) started
T02 << 1463087323.48997092 Normalize (1.58287s) stopped
T02 >> 1463087323.49009395 Mix (94.20507s) started
T02 << 1463087323.82545090 Mix (94.54042s) stopped
T02 << 1463087323.82550907 Density (4629.92471s) stopped
T02 >> 1463087323.82553911 Hamiltonian (11933.17715s) started
T02 >> 1463087323.82555699 vbar (5.99008s) started
T02 << 1463087323.85034299 vbar (6.01487s) stopped
T02 >> 1463087323.85047603 XC 3D grid (6802.39769s) started
T02 >> 1463087324.36451101 van der Waals (6581.73270s) started
T02 >> 1463087324.46620703 semilocal (1324.47713s) started
T02 << 1463087329.81046796 semilocal (1329.82139s) stopped
T02 >> 1463087329.88600993 redistribute (671.88793s) started
T02 << 1463087330.89709806 redistribute (672.89901s) stopped
T02 >> 1463087330.89714003 libvdwxc nonlocal (4541.95635s) started
T02 << 1463087349.47975802 libvdwxc nonlocal (4560.53897s) stopped
T02 >> 1463087349.47982311 redistribute (672.89905s) started
T02 << 1463087351.38854790 redistribute (674.80777s) stopped
T02 << 1463087351.38985300 van der Waals (6608.75804s) stopped
T02 << 1463087351.80645990 XC 3D grid (6830.35367s) stopped
T02 >> 1463087351.80650210 Poisson (1291.95562s) started
T02 << 1463087356.19530296 Poisson (1296.34442s) stopped
T02 >> 1463087356.19539595 Hartree integrate/restrict (92.29493s) started
T02 << 1463087356.23166704 Hartree integrate/restrict (92.33120s) stopped
T02 >> 1463087356.23174405 Hartree integrate/restrict (92.33124s) started
T02 << 1463087356.58047700 Hartree integrate/restrict (92.67997s) stopped
T02 >> 1463087356.58055496 Atomic (2177.86339s) started
T02 >> 1463087356.58320308 XC Correction (0.00878s) started
T02 << 1463087356.58322191 XC Correction (0.00879s) stopped
T02 << 1463087368.33217001 Atomic (2189.61501s) stopped
T02 >> 1463087368.33229494 Communicate (1562.60743s) started
T02 << 1463087377.28585196 Communicate (1571.56099s) stopped
T02 << 1463087377.28588605 Hamiltonian (11986.63749s) stopped
T02 >> 1463087377.28590894 LCAO eigensolver (20441.33171s) started
T02 >> 1463087377.28592205 Potential matrix (435.13629s) started
T02 << 1463087378.73115110 Potential matrix (436.58152s) stopped
T02 >> 1463087378.73122096 DistributedAtomicCorrection (233.05374s) started
T02 << 1463087379.52335811 DistributedAtomicCorrection (233.84587s) stopped
T02 >> 1463087379.52340198 Distribute overlap matrix (2100.71563s) started
T02 >> 1463087379.52344894 blocked summation (1512.84137s) started
T02 << 1463087385.10458899 blocked summation (1518.42251s) stopped
T02 >> 1463087385.11468792 Scalapack redistribute (584.95510s) started
T02 << 1463087386.85794997 Scalapack redistribute (586.69836s) stopped
T02 << 1463087386.85802007 Distribute overlap matrix (2108.05025s) stopped
T02 >> 1463087386.86335206 Blacs Orbital Layouts (16836.44447s) started
T02 >> 1463087386.87175703 General diagonalize (16745.01577s) started
T02 << 1463087441.77856398 General diagonalize (16799.92257s) stopped
T02 >> 1463087441.77860808 Redistribute coefs (1.41376s) started
T02 << 1463087441.78339505 Redistribute coefs (1.41855s) stopped
T02 >> 1463087441.78343391 Send coefs to domains (87.40721s) started
T02 << 1463087442.22901893 Send coefs to domains (87.85279s) stopped
T02 << 1463087442.22941208 Blacs Orbital Layouts (16891.81053s) stopped
T02 >> 1463087442.22944093 Calculate projections (834.52734s) started
T02 << 1463087445.02634192 Calculate projections (837.32424s) stopped
T02 << 1463087445.02668405 LCAO eigensolver (20509.07249s) stopped
T02 >> 1463087446.20201993 Density (4629.92472s) started
T02 >> 1463087446.20203495 Pseudo density (3823.52148s) started
T02 >> 1463087446.20453191 Calculate density matrix (3489.42980s) started
T02 << 1463087460.41913795 Calculate density matrix (3503.64441s) stopped
T02 >> 1463087460.41922903 Construct density (329.12961s) started
T02 << 1463087461.75954700 Construct density (330.46992s) stopped
T02 >> 1463087461.77506709 Symmetrize density (0.02048s) started
T02 << 1463087461.77512097 Symmetrize density (0.02054s) stopped
T02 << 1463087461.77698398 Pseudo density (3839.09643s) stopped
T02 >> 1463087461.77704096 Atomic density matrices (707.52582s) started
T02 << 1463087464.66986203 Atomic density matrices (710.41864s) stopped
T02 >> 1463087464.66990590 Multipole moments (2.73502s) started
T02 << 1463087464.68596697 Multipole moments (2.75108s) stopped
T02 >> 1463087464.68599200 Normalize (1.58297s) started
T02 << 1463087464.69171596 Normalize (1.58869s) stopped
T02 >> 1463087464.69182205 Mix (94.54048s) started
T02 << 1463087465.02958608 Mix (94.87824s) stopped
T02 << 1463087465.02964807 Density (4648.75235s) stopped
T02 >> 1463087465.02968311 Hamiltonian (11986.63750s) started
T02 >> 1463087465.02970409 vbar (6.01495s) started
T02 << 1463087465.05403900 vbar (6.03928s) stopped
T02 >> 1463087465.05418110 XC 3D grid (6830.35370s) started
T02 >> 1463087465.53806400 van der Waals (6608.75811s) started
T02 >> 1463087465.64368105 semilocal (1329.82154s) started
T02 << 1463087471.06712389 semilocal (1335.24499s) stopped
T02 >> 1463087471.13744998 redistribute (674.80781s) started
T02 << 1463087472.11777806 redistribute (675.78814s) stopped
T02 >> 1463087472.11787295 libvdwxc nonlocal (4560.53902s) started
T02 << 1463087490.45808911 libvdwxc nonlocal (4578.87924s) stopped
T02 >> 1463087490.45815611 redistribute (675.78817s) started
T02 << 1463087492.22946095 redistribute (677.55947s) stopped
T02 << 1463087492.23071694 van der Waals (6635.45076s) stopped
T02 << 1463087492.65944910 XC 3D grid (6857.95897s) stopped
T02 >> 1463087492.65949202 Poisson (1296.34450s) started
T02 << 1463087497.03882003 Poisson (1300.72382s) stopped
T02 >> 1463087497.03887606 Hartree integrate/restrict (92.68001s) started
T02 << 1463087497.07450604 Hartree integrate/restrict (92.71564s) stopped
T02 >> 1463087497.07456803 Hartree integrate/restrict (92.71568s) started
T02 << 1463087497.46367407 Hartree integrate/restrict (93.10478s) stopped
T02 >> 1463087497.46375299 Atomic (2189.61503s) started
T02 >> 1463087497.46626496 XC Correction (0.00881s) started
T02 << 1463087497.46628094 XC Correction (0.00882s) stopped
T02 << 1463087509.20949101 Atomic (2201.36077s) stopped
T02 >> 1463087509.20960093 Communicate (1571.56101s) started
T02 << 1463087518.29733396 Communicate (1580.64874s) stopped
T02 << 1463087518.29736209 Hamiltonian (12039.90518s) stopped
T02 >> 1463087518.29738402 LCAO eigensolver (20509.07250s) started
T02 >> 1463087518.29739594 Potential matrix (436.58156s) started
T02 << 1463087519.73851800 Potential matrix (438.02268s) stopped
T02 >> 1463087519.73858809 DistributedAtomicCorrection (233.84591s) started
T02 << 1463087520.54513311 DistributedAtomicCorrection (234.65246s) stopped
T02 >> 1463087520.54522109 Distribute overlap matrix (2108.05026s) started
T02 >> 1463087520.54524398 blocked summation (1518.42255s) started
T02 << 1463087526.30365610 blocked summation (1524.18096s) stopped
T02 >> 1463087526.31267190 Scalapack redistribute (586.69840s) started
T02 << 1463087527.84032297 Scalapack redistribute (588.22605s) stopped
T02 << 1463087527.84039998 Distribute overlap matrix (2115.34544s) stopped
T02 >> 1463087527.84507298 Blacs Orbital Layouts (16891.81055s) started
T02 >> 1463087527.85351610 General diagonalize (16799.92261s) started
T02 << 1463087584.19197607 General diagonalize (16856.26107s) stopped
T02 >> 1463087584.19201899 Redistribute coefs (1.41858s) started
T02 << 1463087584.19667792 Redistribute coefs (1.42324s) stopped
T02 >> 1463087584.19671798 Send coefs to domains (87.85282s) started
T02 << 1463087584.32474208 Send coefs to domains (87.98085s) stopped
T02 << 1463087584.32523704 Blacs Orbital Layouts (16948.29071s) stopped
T02 >> 1463087584.32527399 Calculate projections (837.32429s) started
T02 << 1463087587.11980891 Calculate projections (840.11882s) stopped
T02 << 1463087587.11999202 LCAO eigensolver (20577.89511s) stopped
T02 >> 1463087588.32870793 Density (4648.75236s) started
T02 >> 1463087588.32872391 Pseudo density (3839.09648s) started
T02 >> 1463087588.33111691 Calculate density matrix (3503.64448s) started
T02 << 1463087602.53758001 Calculate density matrix (3517.85094s) stopped
T02 >> 1463087602.53764296 Construct density (330.46997s) started
T02 << 1463087603.87431598 Construct density (331.80665s) stopped
T02 >> 1463087603.89007998 Symmetrize density (0.02056s) started
T02 << 1463087603.89013505 Symmetrize density (0.02061s) stopped
T02 << 1463087603.89201593 Pseudo density (3854.65977s) stopped
T02 >> 1463087603.89207292 Atomic density matrices (710.41867s) started
T02 << 1463087606.76807809 Atomic density matrices (713.29468s) stopped
T02 >> 1463087606.76812100 Multipole moments (2.75110s) started
T02 << 1463087606.78286290 Multipole moments (2.76584s) stopped
T02 >> 1463087606.78288698 Normalize (1.58878s) started
T02 << 1463087606.78870511 Normalize (1.59460s) stopped
T02 >> 1463087606.78875804 Mix (94.87830s) started
T02 << 1463087607.15008807 Mix (95.23963s) stopped
T02 << 1463087607.15016699 Density (4667.57382s) stopped
T02 >> 1463087607.15019894 Hamiltonian (12039.90520s) started
T02 >> 1463087607.15021610 vbar (6.03937s) started
T02 << 1463087607.17155194 vbar (6.06070s) stopped
T02 >> 1463087607.17164612 XC 3D grid (6857.95900s) started
T02 >> 1463087607.65809608 van der Waals (6635.45079s) started
T02 >> 1463087607.76124310 semilocal (1335.24507s) started
T02 << 1463087613.18575191 semilocal (1340.66958s) stopped
T02 >> 1463087613.25391412 redistribute (677.55952s) started
T02 << 1463087614.22633410 redistribute (678.53194s) stopped
T02 >> 1463087614.22642708 libvdwxc nonlocal (4578.87928s) started
T02 << 1463087632.39972711 libvdwxc nonlocal (4597.05258s) stopped
T02 >> 1463087632.39980292 redistribute (678.53197s) started
T02 << 1463087634.52275205 redistribute (680.65492s) stopped
T02 << 1463087634.52427912 van der Waals (6662.31697s) stopped
T02 << 1463087634.94987798 XC 3D grid (6885.73723s) stopped
T02 >> 1463087634.94992208 Poisson (1300.72387s) started
T02 << 1463087639.31644893 Poisson (1305.09039s) stopped
T02 >> 1463087639.31653404 Hartree integrate/restrict (93.10482s) started
T02 << 1463087639.35181594 Hartree integrate/restrict (93.14010s) stopped
T02 >> 1463087639.35187101 Hartree integrate/restrict (93.14014s) started
T02 << 1463087639.73017406 Hartree integrate/restrict (93.51844s) stopped
T02 >> 1463087639.73024797 Atomic (2201.36079s) started
T02 >> 1463087639.73273396 XC Correction (0.00883s) started
T02 << 1463087639.73275208 XC Correction (0.00885s) stopped
T02 << 1463087651.10371089 Atomic (2212.73425s) stopped
T02 >> 1463087651.10382295 Communicate (1580.64876s) started
T02 << 1463087660.50107193 Communicate (1590.04601s) stopped
T02 << 1463087660.50111008 Hamiltonian (12093.25611s) stopped
T02 >> 1463087660.50113392 LCAO eigensolver (20577.89513s) started
T02 >> 1463087660.50114608 Potential matrix (438.02272s) started
T02 << 1463087661.94930506 Potential matrix (439.47088s) stopped
T02 >> 1463087661.94937396 DistributedAtomicCorrection (234.65249s) started
T02 << 1463087662.75217891 DistributedAtomicCorrection (235.45530s) stopped
T02 >> 1463087662.75226688 Distribute overlap matrix (2115.34545s) started
T02 >> 1463087662.75229096 blocked summation (1524.18099s) started
T02 << 1463087668.37434912 blocked summation (1529.80305s) stopped
T02 >> 1463087668.38457394 Scalapack redistribute (588.22609s) started
T02 << 1463087670.06799293 Scalapack redistribute (589.90951s) stopped
T02 << 1463087670.06809711 Distribute overlap matrix (2122.66128s) stopped
T02 >> 1463087670.07278800 Blacs Orbital Layouts (16948.29073s) started
T02 >> 1463087670.08109593 General diagonalize (16856.26110s) started
T02 << 1463087725.62437105 General diagonalize (16911.80438s) stopped
T02 >> 1463087725.62442398 Redistribute coefs (1.42327s) started
T02 << 1463087725.63007689 Redistribute coefs (1.42892s) stopped
T02 >> 1463087725.63012600 Send coefs to domains (87.98088s) started
T02 << 1463087725.73490810 Send coefs to domains (88.08567s) stopped
T02 << 1463087725.73541498 Blacs Orbital Layouts (17003.95336s) stopped
T02 >> 1463087725.73545909 Calculate projections (840.11888s) started
T02 << 1463087728.53434110 Calculate projections (842.91776s) stopped
T02 << 1463087728.53458095 LCAO eigensolver (20645.92858s) stopped
T02 >> 1463087729.74112892 Density (4667.57384s) started
T02 >> 1463087729.74114490 Pseudo density (3854.65981s) started
T02 >> 1463087729.74409604 Calculate density matrix (3517.85099s) started
T02 << 1463087743.97008896 Calculate density matrix (3532.07698s) stopped
T02 >> 1463087743.97016501 Construct density (331.80669s) started
T02 << 1463087745.31580997 Construct density (333.15234s) stopped
T02 >> 1463087745.33354402 Symmetrize density (0.02063s) started
T02 << 1463087745.33361411 Symmetrize density (0.02070s) stopped
T02 << 1463087745.33593893 Pseudo density (3870.25461s) stopped
T02 >> 1463087745.33600593 Atomic density matrices (713.29470s) started
T02 << 1463087748.24127698 Atomic density matrices (716.19997s) stopped
T02 >> 1463087748.24132490 Multipole moments (2.76586s) started
T02 << 1463087748.25497389 Multipole moments (2.77951s) stopped
T02 >> 1463087748.25499797 Normalize (1.59463s) started
T02 << 1463087748.26141500 Normalize (1.60105s) stopped
T02 >> 1463087748.26146412 Mix (95.23971s) started
T02 << 1463087748.68611908 Mix (95.66436s) stopped
T02 << 1463087748.68616891 Density (4686.51888s) stopped
T02 >> 1463087748.68619394 Hamiltonian (12093.25612s) started
T02 >> 1463087748.68620706 vbar (6.06075s) started
T02 << 1463087748.70187807 vbar (6.07642s) stopped
T02 >> 1463087748.70197511 XC 3D grid (6885.73727s) started
T02 >> 1463087749.22633195 van der Waals (6662.31701s) started
T02 >> 1463087749.32589889 semilocal (1340.66968s) started
T02 << 1463087754.75767207 semilocal (1346.10145s) stopped
T02 >> 1463087754.82696700 redistribute (680.65496s) started
T02 << 1463087755.79527712 redistribute (681.62327s) stopped
T02 >> 1463087755.79537392 libvdwxc nonlocal (4597.05264s) started
T02 << 1463087774.77000499 libvdwxc nonlocal (4616.02727s) stopped
T02 >> 1463087774.77009106 redistribute (681.62330s) started
T02 << 1463087776.48149800 redistribute (683.33471s) stopped
T02 << 1463087776.48316193 van der Waals (6689.57384s) stopped
T02 << 1463087776.91424608 XC 3D grid (6913.94954s) stopped
T02 >> 1463087776.91430712 Poisson (1305.09045s) started
T02 << 1463087781.35540509 Poisson (1309.53155s) stopped
T02 >> 1463087781.35551596 Hartree integrate/restrict (93.51847s) started
T02 << 1463087781.40002990 Hartree integrate/restrict (93.56299s) stopped
T02 >> 1463087781.40008092 Hartree integrate/restrict (93.56302s) started
T02 << 1463087781.74499011 Hartree integrate/restrict (93.90793s) stopped
T02 >> 1463087781.74506688 Atomic (2212.73428s) started
T02 >> 1463087781.74774694 XC Correction (0.00886s) started
T02 << 1463087781.74777007 XC Correction (0.00889s) stopped
T02 << 1463087792.62450409 Atomic (2223.61372s) stopped
T02 >> 1463087792.62461400 Communicate (1590.04604s) started
T02 << 1463087801.58896708 Communicate (1599.01039s) stopped
T02 << 1463087801.58900309 Hamiltonian (12146.15893s) stopped
T02 >> 1463087801.58902693 LCAO eigensolver (20645.92860s) started
T02 >> 1463087801.58903909 Potential matrix (439.47092s) started
T02 << 1463087803.03815389 Potential matrix (440.92003s) stopped
T02 >> 1463087803.03823900 DistributedAtomicCorrection (235.45533s) started
T02 << 1463087803.84279799 DistributedAtomicCorrection (236.25989s) stopped
T02 >> 1463087803.84289002 Distribute overlap matrix (2122.66130s) started
T02 >> 1463087803.84291291 blocked summation (1529.80308s) started
T02 << 1463087809.53276491 blocked summation (1535.49293s) stopped
T02 >> 1463087809.54206395 Scalapack redistribute (589.90958s) started
T02 << 1463087811.16234493 Scalapack redistribute (591.52986s) stopped
T02 << 1463087811.16245389 Distribute overlap matrix (2129.98086s) stopped
T02 >> 1463087811.16682792 Blacs Orbital Layouts (17003.95338s) started
T02 >> 1463087811.17539811 General diagonalize (16911.80442s) started
T02 << 1463087866.50544095 General diagonalize (16967.13446s) stopped
T02 >> 1463087866.50548601 Redistribute coefs (1.42896s) started
T02 << 1463087866.51026011 Redistribute coefs (1.43373s) stopped
T02 >> 1463087866.51029897 Send coefs to domains (88.08571s) started
T02 << 1463087866.66278291 Send coefs to domains (88.23819s) stopped
T02 << 1463087866.66308904 Blacs Orbital Layouts (17059.44964s) stopped
T02 >> 1463087866.66312504 Calculate projections (842.91782s) started
T02 << 1463087869.46355605 Calculate projections (845.71825s) stopped
T02 << 1463087869.46390390 LCAO eigensolver (20713.80347s) stopped
T02 << 1463087870.64861393 SCF-cycle (37958.15418s) stopped
T02 >> 1463087874.99013710 Force calculation (4816.58994s) started
T02 >> 1463087874.99019599 LCAO forces (3889.07917s) started
T02 >> 1463087874.99054408 Initial (0.00130s) started
T02 << 1463087874.99055505 Initial (0.00131s) stopped
T02 >> 1463087874.99752808 Get density matrix (2078.13516s) started
T02 << 1463087884.20322490 Get density matrix (2087.34086s) stopped
T02 >> 1463087884.20326495 Potential (544.79584s) started
T02 << 1463087893.92789006 Potential (554.52046s) stopped
T02 >> 1463087893.92795491 Get density matrix (2087.34089s) started
T02 << 1463087921.86238909 Get density matrix (2115.27532s) stopped
T02 >> 1463087921.86244607 Prepare TCI loop (140.20559s) started
T02 >> 1463087921.86295700 Get neighbors (121.07132s) started
T02 << 1463087923.88818097 Get neighbors (123.09654s) stopped
T02 >> 1463087923.88872099 broadcast dH (19.07156s) started
T02 << 1463087924.49562097 broadcast dH (19.67846s) stopped
T02 << 1463087924.49566698 Prepare TCI loop (142.83881s) stopped
T02 >> 1463087924.49568605 Not so complicated loop (360.55383s) started
T02 << 1463087930.74803710 Not so complicated loop (366.80618s) stopped
T02 >> 1463087930.87178802 Complicated loop (756.76128s) started
T02 << 1463087944.07082105 Complicated loop (769.96032s) stopped
T02 >> 1463087944.08632398 Wait for sum (0.00609s) started
T02 << 1463087944.08642507 Wait for sum (0.00619s) stopped
T02 << 1463087944.08644104 LCAO forces (3958.17541s) stopped
T02 << 1463087961.24413896 Force calculation (4902.84394s) stopped
T02 >> 1463087961.26234102 Initialization (7530.73029s) started
T02 << 1463087961.26252604 Initialization (7530.73048s) stopped
T02 >> 1463087961.26285696 Initialization (7530.73049s) started
T02 << 1463087961.26299596 Initialization (7530.73063s) stopped
T02 >> 1463087961.26313210 Initialization (7530.73065s) started
T02 << 1463087961.26327109 Initialization (7530.73079s) stopped
T02 >> 1463087981.56483793 Initialization (7530.73081s) started
T02 >> 1463087981.71214509 Basic WFS set positions (6.97571s) started
T02 >> 1463087981.71216989 Redistribute (0.01699s) started
T02 << 1463087981.71230412 Redistribute (0.01712s) stopped
T02 << 1463087981.85988998 Basic WFS set positions (7.12346s) stopped
T02 >> 1463087981.85993695 Basis functions set positions (123.24960s) started
T02 << 1463087984.18123007 Basis functions set positions (125.57090s) stopped
T02 >> 1463087984.18483710 TCI: Calculate S, T, P (1142.97185s) started
T02 << 1463088005.33842707 TCI: Calculate S, T, P (1164.12544s) stopped
T02 >> 1463088005.33853197 blocked summation (1930.10784s) started
T02 << 1463088048.06177402 blocked summation (1972.83108s) stopped
T02 >> 1463088048.07102489 Scalapack redistribute (269.84395s) started
T02 << 1463088057.08166599 Scalapack redistribute (278.85459s) stopped
T02 >> 1463088057.08270788 blocked summation (1972.83111s) started
T02 << 1463088057.97646499 blocked summation (1973.72487s) stopped
T02 >> 1463088057.98608088 Scalapack redistribute (278.85465s) started
T02 << 1463088058.28077507 Scalapack redistribute (279.14934s) stopped
T02 >> 1463088058.28272200 Redistribute (0.08108s) started
T02 << 1463088058.28348207 Redistribute (0.08184s) stopped
T02 >> 1463088060.17702389 Redistribute (0.08186s) started
T02 << 1463088060.17761803 Redistribute (0.08245s) stopped
T02 >> 1463088060.19059896 LCAO WFS Initialize (3942.85687s) started
T02 >> 1463088060.19072700 Density initialize from wavefunctions (812.62562s) started
T02 >> 1463088060.19787097 Calculate density matrix (558.55619s) started
T02 << 1463088070.54937601 Calculate density matrix (568.90770s) stopped
T02 >> 1463088070.54943490 Construct density (74.91122s) started
T02 << 1463088071.89594197 Construct density (76.25773s) stopped
T02 >> 1463088071.91061497 Symmetrize density (0.00465s) started
T02 << 1463088071.91067505 Symmetrize density (0.00471s) stopped
T02 << 1463088075.15439892 Density initialize from wavefunctions (827.58929s) stopped
T02 >> 1463088075.15460205 Hamiltonian (3129.23636s) started
T02 >> 1463088075.15461802 vbar (1.40964s) started
T02 << 1463088075.17000389 vbar (1.42502s) stopped
T02 >> 1463088075.17008901 XC 3D grid (1580.50863s) started
T02 >> 1463088075.65235496 van der Waals (1529.83481s) started
T02 >> 1463088075.75613403 semilocal (310.75332s) started
T02 << 1463088081.22536397 semilocal (316.22255s) stopped
T02 >> 1463088081.29966402 redistribute (151.59466s) started
T02 << 1463088082.20577788 redistribute (152.50077s) stopped
T02 >> 1463088082.20588207 libvdwxc nonlocal (1057.41640s) started
T02 << 1463088100.47313499 libvdwxc nonlocal (1075.68366s) stopped
T02 >> 1463088100.47318792 redistribute (152.50081s) started
T02 << 1463088102.24395609 redistribute (154.27157s) stopped
T02 << 1463088102.24500203 van der Waals (1556.42746s) stopped
T02 << 1463088102.67020392 XC 3D grid (1608.00874s) stopped
T02 >> 1463088102.67025900 Poisson (594.82385s) started
T02 << 1463088112.05038404 Poisson (604.20397s) stopped
T02 >> 1463088112.05046892 Hartree integrate/restrict (21.76303s) started
T02 << 1463088112.08645701 Hartree integrate/restrict (21.79902s) stopped
T02 >> 1463088112.08653688 Hartree integrate/restrict (21.79907s) started
T02 << 1463088112.42333794 Hartree integrate/restrict (22.13587s) stopped
T02 >> 1463088112.42343807 Atomic (553.79108s) started
T02 >> 1463088112.42711997 XC Correction (0.00221s) started
T02 << 1463088112.42714095 XC Correction (0.00224s) stopped
T02 << 1463088124.01295090 Atomic (565.38059s) stopped
T02 >> 1463088124.01309395 Communicate (376.89770s) started
T02 << 1463088133.25764990 Communicate (386.14226s) stopped
T02 << 1463088133.25768709 Hamiltonian (3187.33944s) stopped
T02 << 1463088133.25770092 LCAO WFS Initialize (4015.92398s) stopped
T02 << 1463088133.27004194 Initialization (7682.43601s) stopped
T02 >> 1463088133.29757500 SCF-cycle (37958.15420s) started
T02 >> 1463088133.29762197 LCAO eigensolver (20713.80349s) started
T02 >> 1463088133.29763889 Potential matrix (440.92008s) started
T02 << 1463088134.73768592 Potential matrix (442.36013s) stopped
T02 >> 1463088134.73777199 DistributedAtomicCorrection (236.25993s) started
T02 << 1463088135.52836990 DistributedAtomicCorrection (237.05053s) stopped
T02 >> 1463088135.52841401 Distribute overlap matrix (2129.98087s) started
T02 >> 1463088135.52846503 blocked summation (1535.49296s) started
T02 << 1463088141.17447400 blocked summation (1541.13897s) stopped
T02 >> 1463088141.18375802 Scalapack redistribute (591.52993s) started
T02 << 1463088142.83438706 Scalapack redistribute (593.18056s) stopped
T02 << 1463088142.83447695 Distribute overlap matrix (2137.28694s) stopped
T02 >> 1463088142.83846903 Blacs Orbital Layouts (17059.44966s) started
T02 >> 1463088142.84684205 General diagonalize (16967.13450s) started
T02 << 1463088198.34855509 General diagonalize (17022.63621s) stopped
T02 >> 1463088198.34859991 Redistribute coefs (1.43376s) started
T02 << 1463088198.35366297 Redistribute coefs (1.43883s) stopped
T02 >> 1463088198.35370302 Send coefs to domains (88.23823s) started
T02 << 1463088198.45928693 Send coefs to domains (88.34381s) stopped
T02 << 1463088198.45961404 Blacs Orbital Layouts (17115.07080s) stopped
T02 >> 1463088198.45964289 Calculate projections (845.71830s) started
T02 << 1463088201.25261807 Calculate projections (848.51127s) stopped
T02 << 1463088201.25294805 LCAO eigensolver (20781.75882s) stopped
T02 >> 1463088202.42957902 Density (4686.51889s) started
T02 >> 1463088202.42959404 Pseudo density (3870.25466s) started
T02 >> 1463088202.43127608 Calculate density matrix (3532.07703s) started
T02 << 1463088216.69101191 Calculate density matrix (3546.33676s) stopped
T02 >> 1463088216.69106603 Construct density (333.15240s) started
T02 << 1463088218.03571200 Construct density (334.49705s) stopped
T02 >> 1463088218.04964709 Symmetrize density (0.02072s) started
T02 << 1463088218.04970193 Symmetrize density (0.02077s) stopped
T02 << 1463088218.05158710 Pseudo density (3885.87665s) stopped
T02 >> 1463088218.05164909 Atomic density matrices (716.20000s) started
T02 << 1463088220.90646505 Atomic density matrices (719.05482s) stopped
T02 >> 1463088220.90649891 Multipole moments (2.77952s) started
T02 << 1463088220.92047501 Multipole moments (2.79350s) stopped
T02 >> 1463088220.92049909 Normalize (1.60108s) started
T02 << 1463088220.92635989 Normalize (1.60694s) stopped
T02 >> 1463088220.92640805 Mix (95.66441s) started
T02 << 1463088221.27661610 Mix (96.01462s) stopped
T02 << 1463088221.27664900 Density (4705.36596s) stopped
T02 >> 1463088221.27667403 Hamiltonian (12146.15894s) started
T02 >> 1463088221.27668810 vbar (6.07648s) started
T02 << 1463088221.29390597 vbar (6.09370s) stopped
T02 >> 1463088221.29401302 XC 3D grid (6913.94959s) started
T02 >> 1463088221.78020310 van der Waals (6689.57390s) started
T02 >> 1463088221.88358498 semilocal (1346.10153s) started
T02 << 1463088227.23569703 semilocal (1351.45364s) stopped
T02 >> 1463088227.30743194 redistribute (683.33475s) started
T02 << 1463088228.31542301 redistribute (684.34274s) stopped
T02 >> 1463088228.31546593 libvdwxc nonlocal (4616.02733s) started
T02 << 1463088246.37680411 libvdwxc nonlocal (4634.08866s) stopped
T02 >> 1463088246.37686992 redistribute (684.34277s) started
T02 << 1463088248.14747596 redistribute (686.11338s) stopped
T02 << 1463088248.14850807 van der Waals (6715.94221s) stopped
T02 << 1463088248.57303095 XC 3D grid (6941.22861s) stopped
T02 >> 1463088248.57307792 Poisson (1309.53164s) started
T02 << 1463088252.91424608 Poisson (1313.87281s) stopped
T02 >> 1463088252.91430807 Hartree integrate/restrict (93.90796s) started
T02 << 1463088252.95048404 Hartree integrate/restrict (93.94414s) stopped
T02 >> 1463088252.95054102 Hartree integrate/restrict (93.94417s) started
T02 << 1463088253.30530596 Hartree integrate/restrict (94.29894s) stopped
T02 >> 1463088253.30538511 Atomic (2223.61374s) started
T02 >> 1463088253.30808997 XC Correction (0.00890s) started
T02 << 1463088253.30811310 XC Correction (0.00892s) stopped
T02 << 1463088264.88892603 Atomic (2235.19728s) stopped
T02 >> 1463088264.88905001 Communicate (1599.01041s) started
T02 << 1463088273.98056197 Communicate (1608.10193s) stopped
T02 << 1463088273.98059893 Hamiltonian (12198.86287s) stopped
T02 >> 1463088273.98062801 LCAO eigensolver (20781.75884s) started
T02 >> 1463088273.98064208 Potential matrix (442.36018s) started
T02 << 1463088275.42303109 Potential matrix (443.80257s) stopped
T02 >> 1463088275.42311502 DistributedAtomicCorrection (237.05056s) started
T02 << 1463088276.21617699 DistributedAtomicCorrection (237.84362s) stopped
T02 >> 1463088276.21622109 Distribute overlap matrix (2137.28695s) started
T02 >> 1463088276.21627212 blocked summation (1541.13900s) started
T02 << 1463088281.84827089 blocked summation (1546.77100s) stopped
T02 >> 1463088281.85809588 Scalapack redistribute (593.18061s) started
T02 << 1463088283.56531811 Scalapack redistribute (594.88784s) stopped
T02 << 1463088283.56540608 Distribute overlap matrix (2144.63613s) stopped
T02 >> 1463088283.56959510 Blacs Orbital Layouts (17115.07082s) started
T02 >> 1463088283.57780194 General diagonalize (17022.63625s) started
T02 << 1463088339.96063089 General diagonalize (17079.01908s) stopped
T02 >> 1463088339.96068692 Redistribute coefs (1.43885s) started
T02 << 1463088339.96627593 Redistribute coefs (1.44444s) stopped
T02 >> 1463088339.96632409 Send coefs to domains (88.34384s) started
T02 << 1463088340.28001595 Send coefs to domains (88.65753s) stopped
T02 << 1463088340.28052306 Blacs Orbital Layouts (17171.78175s) stopped
T02 >> 1463088340.28062201 Calculate projections (848.51133s) started
T02 << 1463088343.07973409 Calculate projections (851.31044s) stopped
T02 << 1463088343.07996511 LCAO eigensolver (20850.85818s) stopped
T02 >> 1463088344.24149990 Density (4705.36597s) started
T02 >> 1463088344.24151611 Pseudo density (3885.87670s) started
T02 >> 1463088344.24377608 Calculate density matrix (3546.33680s) started
T02 << 1463088358.52302098 Calculate density matrix (3560.61605s) stopped
T02 >> 1463088358.52311707 Construct density (334.49710s) started
T02 << 1463088359.87366891 Construct density (335.84765s) stopped
T02 >> 1463088359.88972306 Symmetrize density (0.02079s) started
T02 << 1463088359.88979101 Symmetrize density (0.02086s) stopped
T02 << 1463088359.89213800 Pseudo density (3901.52733s) stopped
T02 >> 1463088359.89220691 Atomic density matrices (719.05484s) started
T02 << 1463088362.75002193 Atomic density matrices (721.91266s) stopped
T02 >> 1463088362.75007105 Multipole moments (2.79351s) started
T02 << 1463088362.76681995 Multipole moments (2.81026s) stopped
T02 >> 1463088362.76684594 Normalize (1.60698s) started
T02 << 1463088362.77422309 Normalize (1.61436s) stopped
T02 >> 1463088362.77427292 Mix (96.01465s) started
T02 << 1463088363.15276098 Mix (96.39314s) stopped
T02 << 1463088363.15283394 Density (4724.27731s) stopped
T02 >> 1463088363.15286899 Hamiltonian (12198.86288s) started
T02 >> 1463088363.15288591 vbar (6.09376s) started
T02 << 1463088363.17439604 vbar (6.11527s) stopped
T02 >> 1463088363.17447996 XC 3D grid (6941.22864s) started
T02 >> 1463088363.65942788 van der Waals (6715.94224s) started
T02 >> 1463088363.76154208 semilocal (1351.45373s) started
T02 << 1463088369.14212108 semilocal (1356.83431s) stopped
T02 >> 1463088369.21103311 redistribute (686.11343s) started
T02 << 1463088370.23170400 redistribute (687.13410s) stopped
T02 >> 1463088370.23180699 libvdwxc nonlocal (4634.08871s) started
T02 << 1463088388.63487291 libvdwxc nonlocal (4652.49178s) stopped
T02 >> 1463088388.63493109 redistribute (687.13414s) started
T02 << 1463088390.52775002 redistribute (689.02695s) stopped
T02 << 1463088390.52909303 van der Waals (6742.81190s) stopped
T02 << 1463088390.95609093 XC 3D grid (6969.01025s) stopped
T02 >> 1463088390.95613503 Poisson (1313.87285s) started
T02 << 1463088395.32154799 Poisson (1318.23826s) stopped
T02 >> 1463088395.32160497 Hartree integrate/restrict (94.29897s) started
T02 << 1463088395.35688090 Hartree integrate/restrict (94.33425s) stopped
T02 >> 1463088395.35696101 Hartree integrate/restrict (94.33430s) started
T02 << 1463088395.69863391 Hartree integrate/restrict (94.67597s) stopped
T02 >> 1463088395.69871807 Atomic (2235.19730s) started
T02 >> 1463088395.70134711 XC Correction (0.00893s) started
T02 << 1463088395.70136404 XC Correction (0.00895s) stopped
T02 << 1463088407.26615596 Atomic (2246.76474s) stopped
T02 >> 1463088407.26627111 Communicate (1608.10195s) started
T02 << 1463088416.42429590 Communicate (1617.25998s) stopped
T02 << 1463088416.42432094 Hamiltonian (12252.13434s) stopped
T02 >> 1463088416.42434192 LCAO eigensolver (20850.85819s) started
T02 >> 1463088416.42435288 Potential matrix (443.80261s) started
T02 << 1463088417.87165809 Potential matrix (445.24992s) stopped
T02 >> 1463088417.87173104 DistributedAtomicCorrection (237.84366s) started
T02 << 1463088418.65995407 DistributedAtomicCorrection (238.63188s) stopped
T02 >> 1463088418.66005397 Distribute overlap matrix (2144.63615s) started
T02 >> 1463088418.66007805 blocked summation (1546.77103s) started
T02 << 1463088424.33724499 blocked summation (1552.44820s) stopped
T02 >> 1463088424.34712505 Scalapack redistribute (594.88789s) started
T02 << 1463088425.97446299 Scalapack redistribute (596.51523s) stopped
T02 << 1463088425.97453594 Distribute overlap matrix (2151.95063s) stopped
T02 >> 1463088425.97916102 Blacs Orbital Layouts (17171.78183s) started
T02 >> 1463088425.98775411 General diagonalize (17079.01912s) started
T02 << 1463088481.94318795 General diagonalize (17134.97456s) stopped
T02 >> 1463088481.94323897 Redistribute coefs (1.44448s) started
T02 << 1463088481.94886804 Redistribute coefs (1.45011s) stopped
T02 >> 1463088481.94891691 Send coefs to domains (88.65760s) started
T02 << 1463088482.13915300 Send coefs to domains (88.84784s) stopped
T02 << 1463088482.13968492 Blacs Orbital Layouts (17227.94235s) stopped
T02 >> 1463088482.13972998 Calculate projections (851.31050s) started
T02 << 1463088484.93780994 Calculate projections (854.10858s) stopped
T02 << 1463088484.93803811 LCAO eigensolver (20919.37189s) stopped
T02 >> 1463088486.10739303 Density (4724.27732s) started
T02 >> 1463088486.10741091 Pseudo density (3901.52738s) started
T02 >> 1463088486.10959792 Calculate density matrix (3560.61612s) started
T02 << 1463088500.29060793 Calculate density matrix (3574.79713s) stopped
T02 >> 1463088500.29070210 Construct density (335.84771s) started
T02 << 1463088501.63875508 Construct density (337.19576s) stopped
T02 >> 1463088501.65490294 Symmetrize density (0.02088s) started
T02 << 1463088501.65496993 Symmetrize density (0.02094s) stopped
T02 << 1463088501.65728807 Pseudo density (3917.07726s) stopped
T02 >> 1463088501.65735412 Atomic density matrices (721.91269s) started
T02 << 1463088504.53396893 Atomic density matrices (724.78930s) stopped
T02 >> 1463088504.53401899 Multipole moments (2.81028s) started
T02 << 1463088504.54854107 Multipole moments (2.82480s) stopped
T02 >> 1463088504.54856610 Normalize (1.61439s) started
T02 << 1463088504.55505800 Normalize (1.62088s) stopped
T02 >> 1463088504.55511093 Mix (96.39321s) started
T02 << 1463088504.94745588 Mix (96.78556s) stopped
T02 << 1463088504.94752312 Density (4743.11745s) stopped
T02 >> 1463088504.94755411 Hamiltonian (12252.13435s) started
T02 >> 1463088504.94757199 vbar (6.11532s) started
T02 << 1463088504.96988010 vbar (6.13762s) stopped
T02 >> 1463088504.97000003 XC 3D grid (6969.01029s) started
T02 >> 1463088505.45315599 van der Waals (6742.81193s) started
T02 >> 1463088505.56010699 semilocal (1356.83438s) started
T02 << 1463088511.01652503 semilocal (1362.29079s) stopped
T02 >> 1463088511.08616495 redistribute (689.02699s) started
T02 << 1463088512.01146102 redistribute (689.95228s) stopped
T02 >> 1463088512.01159811 libvdwxc nonlocal (4652.49182s) started
T02 << 1463088530.46291208 libvdwxc nonlocal (4670.94313s) stopped
T02 >> 1463088530.46299410 redistribute (689.95232s) started
T02 << 1463088532.00598693 redistribute (691.49532s) stopped
T02 << 1463088532.00734401 van der Waals (6769.36612s) stopped
T02 << 1463088532.42880201 XC 3D grid (6996.46909s) stopped
T02 >> 1463088532.42885709 Poisson (1318.23831s) started
T02 << 1463088536.76612306 Poisson (1322.57557s) stopped
T02 >> 1463088536.76620793 Hartree integrate/restrict (94.67601s) started
T02 << 1463088536.80607700 Hartree integrate/restrict (94.71588s) stopped
T02 >> 1463088536.80613995 Hartree integrate/restrict (94.71591s) started
T02 << 1463088537.13288093 Hartree integrate/restrict (95.04266s) stopped
T02 >> 1463088537.13296509 Atomic (2246.76476s) started
T02 >> 1463088537.13619494 XC Correction (0.00896s) started
T02 << 1463088537.13621593 XC Correction (0.00899s) stopped
T02 << 1463088548.19641590 Atomic (2257.82821s) stopped
T02 >> 1463088548.19656205 Communicate (1617.25999s) started
T02 << 1463088557.76729107 Communicate (1626.83072s) stopped
T02 << 1463088557.76732802 Hamiltonian (12304.95412s) stopped
T02 >> 1463088557.76735401 LCAO eigensolver (20919.37191s) started
T02 >> 1463088557.76736808 Potential matrix (445.24996s) started
T02 << 1463088559.20741796 Potential matrix (446.69001s) stopped
T02 >> 1463088559.20751905 DistributedAtomicCorrection (238.63192s) started
T02 << 1463088560.00964904 DistributedAtomicCorrection (239.43405s) stopped
T02 >> 1463088560.00978303 Distribute overlap matrix (2151.95064s) started
T02 >> 1463088560.00980902 blocked summation (1552.44823s) started
T02 << 1463088565.63555694 blocked summation (1558.07398s) stopped
T02 >> 1463088565.64557910 Scalapack redistribute (596.51526s) started
T02 << 1463088567.39582705 Scalapack redistribute (598.26551s) stopped
T02 << 1463088567.39596510 Distribute overlap matrix (2159.33682s) stopped
T02 >> 1463088567.40048409 Blacs Orbital Layouts (17227.94237s) started
T02 >> 1463088567.40874696 General diagonalize (17134.97460s) started
T02 << 1463088622.64685988 General diagonalize (17190.21271s) stopped
T02 >> 1463088622.64690304 Redistribute coefs (1.45015s) started
T02 << 1463088622.65231299 Redistribute coefs (1.45556s) stopped
T02 >> 1463088622.65235090 Send coefs to domains (88.84791s) started
T02 << 1463088622.96005511 Send coefs to domains (89.15562s) stopped
T02 << 1463088622.96056700 Blacs Orbital Layouts (17283.50246s) stopped
T02 >> 1463088622.96060991 Calculate projections (854.10864s) started
T02 << 1463088625.76014090 Calculate projections (856.90817s) stopped
T02 << 1463088625.76055193 LCAO eigensolver (20987.36511s) stopped
T02 >> 1463088626.96684790 Density (4743.11747s) started
T02 >> 1463088626.96686411 Pseudo density (3917.07731s) started
T02 >> 1463088626.96864796 Calculate density matrix (3574.79719s) started
T02 << 1463088641.13743091 Calculate density matrix (3588.96598s) stopped
T02 >> 1463088641.13755393 Construct density (337.19582s) started
T02 << 1463088642.48158693 Construct density (338.53986s) stopped
T02 >> 1463088642.49776292 Symmetrize density (0.02096s) started
T02 << 1463088642.49781799 Symmetrize density (0.02102s) stopped
T02 << 1463088642.49977899 Pseudo density (3932.61022s) stopped
T02 >> 1463088642.49983406 Atomic density matrices (724.78933s) started
T02 << 1463088645.39174008 Atomic density matrices (727.68124s) stopped
T02 >> 1463088645.39178491 Multipole moments (2.82482s) started
T02 << 1463088645.40516090 Multipole moments (2.83820s) stopped
T02 >> 1463088645.40518498 Normalize (1.62092s) started
T02 << 1463088645.41107988 Normalize (1.62682s) stopped
T02 >> 1463088645.41112900 Mix (96.78562s) started
T02 << 1463088645.78582001 Mix (97.16031s) stopped
T02 << 1463088645.78586507 Density (4761.93649s) stopped
T02 >> 1463088645.78588891 Hamiltonian (12304.95413s) started
T02 >> 1463088645.78590393 vbar (6.13769s) started
T02 << 1463088645.80576897 vbar (6.15756s) stopped
T02 >> 1463088645.80585504 XC 3D grid (6996.46913s) started
T02 >> 1463088646.28237700 van der Waals (6769.36616s) started
T02 >> 1463088646.38365889 semilocal (1362.29086s) started
T02 << 1463088651.86675406 semilocal (1367.77396s) stopped
T02 >> 1463088651.93747091 redistribute (691.49535s) started
T02 << 1463088652.84438705 redistribute (692.40227s) stopped
T02 >> 1463088652.84448695 libvdwxc nonlocal (4670.94319s) started
T02 << 1463088671.23643208 libvdwxc nonlocal (4689.33514s) stopped
T02 >> 1463088671.23650098 redistribute (692.40230s) started
T02 << 1463088673.05565810 redistribute (694.22146s) stopped
T02 << 1463088673.05718899 van der Waals (6796.14097s) stopped
T02 << 1463088673.47048998 XC 3D grid (7024.13377s) stopped
T02 >> 1463088673.47054100 Poisson (1322.57563s) started
T02 << 1463088677.88476992 Poisson (1326.98986s) stopped
T02 >> 1463088677.88486695 Hartree integrate/restrict (95.04269s) started
T02 << 1463088677.92054892 Hartree integrate/restrict (95.07837s) stopped
T02 >> 1463088677.92068911 Hartree integrate/restrict (95.07847s) started
T02 << 1463088678.25998092 Hartree integrate/restrict (95.41777s) stopped
T02 >> 1463088678.26008296 Atomic (2257.82824s) started
T02 >> 1463088678.26296306 XC Correction (0.00900s) started
T02 << 1463088678.26298404 XC Correction (0.00902s) stopped
T02 << 1463088688.87339711 Atomic (2268.44156s) stopped
T02 >> 1463088688.87351704 Communicate (1626.83075s) started
T02 << 1463088698.07414103 Communicate (1636.03137s) stopped
T02 << 1463088698.07417798 Hamiltonian (12357.24242s) stopped
T02 >> 1463088698.07420301 LCAO eigensolver (20987.36513s) started
T02 >> 1463088698.07421494 Potential matrix (446.69007s) started
T02 << 1463088699.51260209 Potential matrix (448.12846s) stopped
T02 >> 1463088699.51267409 DistributedAtomicCorrection (239.43409s) started
T02 << 1463088700.31644011 DistributedAtomicCorrection (240.23786s) stopped
T02 >> 1463088700.31654406 Distribute overlap matrix (2159.33684s) started
T02 >> 1463088700.31656694 blocked summation (1558.07402s) started
T02 << 1463088705.99342799 blocked summation (1563.75088s) stopped
T02 >> 1463088706.00262189 Scalapack redistribute (598.26561s) started
T02 << 1463088707.61831188 Scalapack redistribute (599.88130s) stopped
T02 << 1463088707.61840701 Distribute overlap matrix (2166.63870s) stopped
T02 >> 1463088707.62239194 Blacs Orbital Layouts (17283.50248s) started
T02 >> 1463088707.63052297 General diagonalize (17190.21275s) started
T02 << 1463088764.28021908 General diagonalize (17246.86244s) stopped
T02 >> 1463088764.28027201 Redistribute coefs (1.45559s) started
T02 << 1463088764.28590798 Redistribute coefs (1.46122s) stopped
T02 >> 1463088764.28595710 Send coefs to domains (89.15569s) started
T02 << 1463088764.37626696 Send coefs to domains (89.24600s) stopped
T02 << 1463088764.37666988 Blacs Orbital Layouts (17340.25675s) stopped
T02 >> 1463088764.37671399 Calculate projections (856.90822s) started
T02 << 1463088767.17543101 Calculate projections (859.70693s) stopped
T02 << 1463088767.17586589 LCAO eigensolver (21056.46679s) stopped
T02 << 1463088768.39261889 SCF-cycle (38593.24924s) stopped
T02 >> 1463088772.92770600 Force calculation (4902.84397s) started
T02 >> 1463088772.92777705 LCAO forces (3958.17542s) started
T02 >> 1463088772.92814207 Initial (0.00132s) started
T02 << 1463088772.92815304 Initial (0.00133s) stopped
T02 >> 1463088772.93518710 Get density matrix (2115.27535s) started
T02 << 1463088782.12660408 Get density matrix (2124.46677s) stopped
T02 >> 1463088782.12665391 Potential (554.52051s) started
T02 << 1463088791.85560393 Potential (564.24946s) stopped
T02 >> 1463088791.85567904 Get density matrix (2124.46681s) started
T02 << 1463088819.59226298 Get density matrix (2152.20340s) stopped
T02 >> 1463088819.59233093 Prepare TCI loop (142.83883s) started
T02 >> 1463088819.59291196 Get neighbors (123.09660s) started
T02 << 1463088821.93533802 Get neighbors (125.43902s) stopped
T02 >> 1463088821.93586302 broadcast dH (19.67849s) started
T02 << 1463088822.47223806 broadcast dH (20.21487s) stopped
T02 << 1463088822.47228789 Prepare TCI loop (145.71878s) stopped
T02 >> 1463088822.47230792 Not so complicated loop (366.80622s) started
T02 << 1463088829.12784195 Not so complicated loop (373.46175s) stopped
T02 >> 1463088829.27629304 Complicated loop (769.96035s) started
T02 << 1463088843.15218091 Complicated loop (783.83624s) stopped
T02 >> 1463088843.16496110 Wait for sum (0.00620s) started
T02 << 1463088843.16505194 Wait for sum (0.00629s) stopped
T02 << 1463088843.16506696 LCAO forces (4028.41271s) stopped
T02 << 1463088859.03058195 Force calculation (4988.94684s) stopped
T02 >> 1463088859.04986691 Initialization (7682.43603s) started
T02 << 1463088859.05009007 Initialization (7682.43625s) stopped
T02 >> 1463088859.05037093 Initialization (7682.43627s) started
T02 << 1463088859.05051303 Initialization (7682.43641s) stopped
T02 >> 1463088859.05066109 Initialization (7682.43643s) started
T02 << 1463088859.05080295 Initialization (7682.43657s) stopped
T02 >> 1463088879.47031212 Initialization (7682.43659s) started
T02 >> 1463088879.52685595 Basic WFS set positions (7.12349s) started
T02 >> 1463088879.52688503 Redistribute (0.01714s) started
T02 << 1463088879.52702689 Redistribute (0.01728s) stopped
T02 << 1463088879.67599010 Basic WFS set positions (7.27262s) stopped
T02 >> 1463088879.67603111 Basis functions set positions (125.57092s) started
T02 << 1463088882.04448795 Basis functions set positions (127.93938s) stopped
T02 >> 1463088882.04947591 TCI: Calculate S, T, P (1164.12548s) started
T02 << 1463088903.70172501 TCI: Calculate S, T, P (1185.77772s) stopped
T02 >> 1463088903.70184493 blocked summation (1973.72490s) started
T02 << 1463088944.72696900 blocked summation (2014.75003s) stopped
T02 >> 1463088944.73645401 Scalapack redistribute (279.14939s) started
T02 << 1463088950.01978898 Scalapack redistribute (284.43273s) stopped
T02 >> 1463088950.02080488 blocked summation (2014.75007s) started
T02 << 1463088950.91236091 blocked summation (2015.64162s) stopped
T02 >> 1463088950.92210388 Scalapack redistribute (284.43277s) started
T02 << 1463088951.20539594 Scalapack redistribute (284.71606s) stopped
T02 >> 1463088951.20777893 Redistribute (0.08248s) started
T02 << 1463088951.20856500 Redistribute (0.08326s) stopped
T02 >> 1463088953.08315897 Redistribute (0.08328s) started
T02 << 1463088953.08382392 Redistribute (0.08395s) stopped
T02 >> 1463088953.09911489 LCAO WFS Initialize (4015.92399s) started
T02 >> 1463088953.09916496 Density initialize from wavefunctions (827.58932s) started
T02 >> 1463088953.10363293 Calculate density matrix (568.90773s) started
T02 << 1463088962.98502207 Calculate density matrix (578.78912s) stopped
T02 >> 1463088962.98508811 Construct density (76.25778s) started
T02 << 1463088964.33166695 Construct density (77.60436s) stopped
T02 >> 1463088964.34552312 Symmetrize density (0.00473s) started
T02 << 1463088964.34559107 Symmetrize density (0.00479s) stopped
T02 << 1463088967.49565601 Density initialize from wavefunctions (841.98581s) stopped
T02 >> 1463088967.49603009 Hamiltonian (3187.33946s) started
T02 >> 1463088967.49604988 vbar (1.42507s) started
T02 << 1463088967.52116704 vbar (1.45019s) stopped
T02 >> 1463088967.52129006 XC 3D grid (1608.00879s) started
T02 >> 1463088967.97528291 van der Waals (1556.42748s) started
T02 >> 1463088968.07926202 semilocal (316.22266s) started
T02 << 1463088973.53362894 semilocal (321.67703s) stopped
T02 >> 1463088973.60207510 redistribute (154.27161s) started
T02 << 1463088974.52109408 redistribute (155.19063s) stopped
T02 >> 1463088974.52113700 libvdwxc nonlocal (1075.68370s) started
T02 << 1463088992.70125389 libvdwxc nonlocal (1093.86381s) stopped
T02 >> 1463088992.70132399 redistribute (155.19066s) started
T02 << 1463088994.64675593 redistribute (157.13609s) stopped
T02 << 1463088994.64811110 van der Waals (1583.10031s) stopped
T02 << 1463088995.06673503 XC 3D grid (1635.55423s) stopped
T02 >> 1463088995.06678891 Poisson (604.20404s) started
T02 << 1463089004.63935208 Poisson (613.77660s) stopped
T02 >> 1463089004.63943410 Hartree integrate/restrict (22.13592s) started
T02 << 1463089004.68510604 Hartree integrate/restrict (22.18159s) stopped
T02 >> 1463089004.68516207 Hartree integrate/restrict (22.18162s) started
T02 << 1463089005.00801206 Hartree integrate/restrict (22.50447s) stopped
T02 >> 1463089005.00809908 Atomic (565.38062s) started
T02 >> 1463089005.01227689 XC Correction (0.00225s) started
T02 << 1463089005.01230407 XC Correction (0.00228s) stopped
T02 << 1463089016.60183597 Atomic (576.97435s) stopped
T02 >> 1463089016.60204291 Communicate (386.14228s) started
T02 << 1463089026.14964008 Communicate (395.68988s) stopped
T02 << 1463089026.14967108 Hamiltonian (3245.99310s) stopped
T02 << 1463089026.14968395 LCAO WFS Initialize (4088.97456s) stopped
T02 << 1463089026.16226697 Initialization (7829.12854s) stopped
T02 >> 1463089026.19192195 SCF-cycle (38593.24927s) started
T02 >> 1463089026.19197607 LCAO eigensolver (21056.46681s) started
T02 >> 1463089026.19199109 Potential matrix (448.12850s) started
T02 << 1463089027.63153410 Potential matrix (449.56804s) stopped
T02 >> 1463089027.63162088 DistributedAtomicCorrection (240.23789s) started
T02 << 1463089028.43142200 DistributedAtomicCorrection (241.03769s) stopped
T02 >> 1463089028.43147492 Distribute overlap matrix (2166.63871s) started
T02 >> 1463089028.43152809 blocked summation (1563.75091s) started
T02 << 1463089034.14412498 blocked summation (1569.46351s) stopped
T02 >> 1463089034.15379190 Scalapack redistribute (599.88136s) started
T02 << 1463089035.78102207 Scalapack redistribute (601.50859s) stopped
T02 << 1463089035.78110290 Distribute overlap matrix (2173.98834s) stopped
T02 >> 1463089035.78673410 Blacs Orbital Layouts (17340.25677s) started
T02 >> 1463089035.79525304 General diagonalize (17246.86248s) started
T02 << 1463089094.62753391 General diagonalize (17305.69476s) stopped
T02 >> 1463089094.62758708 Redistribute coefs (1.46126s) started
T02 << 1463089094.63258505 Redistribute coefs (1.46626s) stopped
T02 >> 1463089094.63264894 Send coefs to domains (89.24604s) started
T02 << 1463089095.01176906 Send coefs to domains (89.62516s) stopped
T02 << 1463089095.01226497 Blacs Orbital Layouts (17399.48230s) stopped
T02 >> 1463089095.01229596 Calculate projections (859.70700s) started
T02 << 1463089097.79825497 Calculate projections (862.49295s) stopped
T02 << 1463089097.79846001 LCAO eigensolver (21128.07329s) stopped
T02 >> 1463089098.99627995 Density (4761.93650s) started
T02 >> 1463089098.99629688 Pseudo density (3932.61027s) started
T02 >> 1463089098.99836111 Calculate density matrix (3588.96607s) started
T02 << 1463089113.15349793 Calculate density matrix (3603.12121s) stopped
T02 >> 1463089113.15357089 Construct density (338.53991s) started
T02 << 1463089114.49861193 Construct density (339.88495s) stopped
T02 >> 1463089114.51276898 Symmetrize density (0.02104s) started
T02 << 1463089114.51283789 Symmetrize density (0.02110s) stopped
T02 << 1463089114.51475906 Pseudo density (3948.12873s) stopped
T02 >> 1463089114.51482606 Atomic density matrices (727.68127s) started
T02 << 1463089117.33398604 Atomic density matrices (730.50043s) stopped
T02 >> 1463089117.33402205 Multipole moments (2.83821s) started
T02 << 1463089117.34819388 Multipole moments (2.85238s) stopped
T02 >> 1463089117.34821892 Normalize (1.62685s) started
T02 << 1463089117.35424495 Normalize (1.63288s) stopped
T02 >> 1463089117.35437799 Mix (97.16036s) started
T02 << 1463089117.76156807 Mix (97.56755s) stopped
T02 << 1463089117.76163697 Density (4780.70185s) stopped
T02 >> 1463089117.76167297 Hamiltonian (12357.24244s) started
T02 >> 1463089117.76168990 vbar (6.15761s) started
T02 << 1463089117.79518509 vbar (6.19110s) stopped
T02 >> 1463089117.79525995 XC 3D grid (7024.13381s) started
T02 >> 1463089118.26119590 van der Waals (6796.14104s) started
T02 >> 1463089118.36743689 semilocal (1367.77402s) started
T02 << 1463089123.85014391 semilocal (1373.25673s) stopped
T02 >> 1463089123.91829610 redistribute (694.22150s) started
T02 << 1463089124.80628204 redistribute (695.10948s) stopped
T02 >> 1463089124.80633497 libvdwxc nonlocal (4689.33519s) started
T02 << 1463089143.74151802 libvdwxc nonlocal (4708.27037s) stopped
T02 >> 1463089143.74159193 redistribute (695.10952s) started
T02 << 1463089145.35460091 redistribute (696.72253s) stopped
T02 << 1463089145.35632992 van der Waals (6823.23617s) stopped
T02 << 1463089145.76599002 XC 3D grid (7052.10454s) stopped
T02 >> 1463089145.76604009 Poisson (1326.98994s) started
T02 << 1463089150.57230592 Poisson (1331.79621s) stopped
T02 >> 1463089150.57240295 Hartree integrate/restrict (95.41781s) started
T02 << 1463089150.61377311 Hartree integrate/restrict (95.45918s) stopped
T02 >> 1463089150.61385798 Hartree integrate/restrict (95.45924s) started
T02 << 1463089150.95730090 Hartree integrate/restrict (95.80268s) stopped
T02 >> 1463089150.95738912 Atomic (2268.44159s) started
T02 >> 1463089150.96048498 XC Correction (0.00903s) started
T02 << 1463089150.96050692 XC Correction (0.00905s) stopped
T02 << 1463089162.54312897 Atomic (2280.02733s) stopped
T02 >> 1463089162.54328299 Communicate (1636.03140s) started
T02 << 1463089172.28223896 Communicate (1645.77035s) stopped
T02 << 1463089172.28226590 Hamiltonian (12411.76303s) stopped
T02 >> 1463089172.28228903 LCAO eigensolver (21128.07331s) started
T02 >> 1463089172.28230095 Potential matrix (449.56809s) started
T02 << 1463089173.72405100 Potential matrix (451.00984s) stopped
T02 >> 1463089173.72413802 DistributedAtomicCorrection (241.03774s) started
T02 << 1463089174.52168012 DistributedAtomicCorrection (241.83528s) stopped
T02 >> 1463089174.52173209 Distribute overlap matrix (2173.98835s) started
T02 >> 1463089174.52178597 blocked summation (1569.46355s) started
T02 << 1463089180.17834210 blocked summation (1575.12010s) stopped
T02 >> 1463089180.18844390 Scalapack redistribute (601.50865s) started
T02 << 1463089182.01221991 Scalapack redistribute (603.33242s) stopped
T02 << 1463089182.01229811 Distribute overlap matrix (2181.47892s) stopped
T02 >> 1463089182.01637101 Blacs Orbital Layouts (17399.48233s) started
T02 >> 1463089182.02480197 General diagonalize (17305.69481s) started
T02 << 1463089237.94119501 General diagonalize (17361.61120s) stopped
T02 >> 1463089237.94124699 Redistribute coefs (1.46631s) started
T02 << 1463089237.94620895 Redistribute coefs (1.47127s) stopped
T02 >> 1463089237.94625902 Send coefs to domains (89.62521s) started
T02 << 1463089238.04061389 Send coefs to domains (89.71957s) stopped
T02 << 1463089238.04106688 Blacs Orbital Layouts (17455.50702s) stopped
T02 >> 1463089238.04109907 Calculate projections (862.49301s) started
T02 << 1463089240.82706094 Calculate projections (865.27897s) stopped
T02 << 1463089240.82741690 LCAO eigensolver (21196.61844s) stopped
T02 >> 1463089242.02594399 Density (4780.70187s) started
T02 >> 1463089242.02596092 Pseudo density (3948.12878s) started
T02 >> 1463089242.02804303 Calculate density matrix (3603.12126s) started
T02 << 1463089256.22043490 Calculate density matrix (3617.31365s) stopped
T02 >> 1463089256.22052908 Construct density (339.88501s) started
T02 << 1463089257.56599092 Construct density (341.23048s) stopped
T02 >> 1463089257.58015704 Symmetrize density (0.02112s) started
T02 << 1463089257.58022809 Symmetrize density (0.02119s) stopped
T02 << 1463089257.58211493 Pseudo density (3963.68494s) stopped
T02 >> 1463089257.58218288 Atomic density matrices (730.50045s) started
T02 << 1463089260.41813111 Atomic density matrices (733.33640s) stopped
T02 >> 1463089260.41817999 Multipole moments (2.85240s) started
T02 << 1463089260.43276405 Multipole moments (2.86698s) stopped
T02 >> 1463089260.43278909 Normalize (1.63298s) started
T02 << 1463089260.43853092 Normalize (1.63872s) stopped
T02 >> 1463089260.43865395 Mix (97.56761s) started
T02 << 1463089260.81040096 Mix (97.93936s) stopped
T02 << 1463089260.81051898 Density (4799.48645s) stopped
T02 >> 1463089260.81056690 Hamiltonian (12411.76304s) started
T02 >> 1463089260.81059003 vbar (6.19114s) started
T02 << 1463089260.84137392 vbar (6.22193s) stopped
T02 >> 1463089260.84150696 XC 3D grid (7052.10458s) started
T02 >> 1463089261.33475399 van der Waals (6823.23627s) started
T02 >> 1463089261.44177103 semilocal (1373.25680s) started
T02 << 1463089266.91278791 semilocal (1378.72781s) stopped
T02 >> 1463089266.98405790 redistribute (696.72265s) started
T02 << 1463089267.90615201 redistribute (697.64474s) stopped
T02 >> 1463089267.90629601 libvdwxc nonlocal (4708.27042s) started
T02 << 1463089286.67593002 libvdwxc nonlocal (4727.04006s) stopped
T02 >> 1463089286.67600203 redistribute (697.64478s) started
T02 << 1463089288.65767598 redistribute (699.62645s) stopped
T02 << 1463089288.65937805 van der Waals (6850.56090s) stopped
T02 << 1463089289.07966089 XC 3D grid (7080.34273s) stopped
T02 >> 1463089289.07970405 Poisson (1331.79628s) started
T02 << 1463089293.55922699 Poisson (1336.27581s) stopped
T02 >> 1463089293.55935097 Hartree integrate/restrict (95.80272s) started
T02 << 1463089293.59641409 Hartree integrate/restrict (95.83978s) stopped
T02 >> 1463089293.59651804 Hartree integrate/restrict (95.83986s) started
T02 << 1463089293.94385791 Hartree integrate/restrict (96.18720s) stopped
T02 >> 1463089293.94394112 Atomic (2280.02735s) started
T02 >> 1463089293.94666100 XC Correction (0.00907s) started
T02 << 1463089293.94668007 XC Correction (0.00909s) stopped
T02 << 1463089305.47624207 Atomic (2291.55965s) stopped
T02 >> 1463089305.47635794 Communicate (1645.77037s) started
T02 << 1463089315.22449303 Communicate (1655.51850s) stopped
T02 << 1463089315.22453189 Hamiltonian (12466.17701s) stopped
T02 >> 1463089315.22455692 LCAO eigensolver (21196.61846s) started
T02 >> 1463089315.22456908 Potential matrix (451.00989s) started
T02 << 1463089316.67348504 Potential matrix (452.45881s) stopped
T02 >> 1463089316.67355609 DistributedAtomicCorrection (241.83532s) started
T02 << 1463089317.48476505 DistributedAtomicCorrection (242.64653s) stopped
T02 >> 1463089317.48486710 Distribute overlap matrix (2181.47896s) started
T02 >> 1463089317.48489094 blocked summation (1575.12014s) started
T02 << 1463089323.07014203 blocked summation (1580.70539s) stopped
T02 >> 1463089323.08039403 Scalapack redistribute (603.33247s) started
T02 << 1463089324.93427396 Scalapack redistribute (605.18635s) stopped
T02 << 1463089324.93436790 Distribute overlap matrix (2188.92846s) stopped
T02 >> 1463089324.93866706 Blacs Orbital Layouts (17455.50704s) started
T02 >> 1463089324.94694591 General diagonalize (17361.61125s) started
T02 << 1463089380.42848802 General diagonalize (17417.09279s) stopped
T02 >> 1463089380.42853594 Redistribute coefs (1.47131s) started
T02 << 1463089380.43292594 Redistribute coefs (1.47570s) stopped
T02 >> 1463089380.43296504 Send coefs to domains (89.71964s) started
T02 << 1463089380.57184601 Send coefs to domains (89.85852s) stopped
T02 << 1463089380.57221103 Blacs Orbital Layouts (17511.14059s) stopped
T02 >> 1463089380.57224989 Calculate projections (865.27903s) started
T02 << 1463089383.37753606 Calculate projections (868.08431s) stopped
T02 << 1463089383.37787604 LCAO eigensolver (21264.77178s) stopped
T02 >> 1463089384.55285692 Density (4799.48647s) started
T02 >> 1463089384.55287194 Pseudo density (3963.68499s) started
T02 >> 1463089384.55570698 Calculate density matrix (3617.31372s) started
T02 << 1463089399.36723709 Calculate density matrix (3632.12525s) stopped
T02 >> 1463089399.36729002 Construct density (341.23053s) started
T02 << 1463089400.71582890 Construct density (342.57907s) stopped
T02 >> 1463089400.73256111 Symmetrize density (0.02121s) started
T02 << 1463089400.73261690 Symmetrize density (0.02127s) stopped
T02 << 1463089400.73491693 Pseudo density (3979.86704s) stopped
T02 >> 1463089400.73497295 Atomic density matrices (733.33643s) started
T02 << 1463089403.62208200 Atomic density matrices (736.22354s) stopped
T02 >> 1463089403.62212610 Multipole moments (2.86700s) started
T02 << 1463089403.63655996 Multipole moments (2.88144s) stopped
T02 >> 1463089403.63658309 Normalize (1.63882s) started
T02 << 1463089403.64287806 Normalize (1.64511s) stopped
T02 >> 1463089403.64292097 Mix (97.93947s) started
T02 << 1463089404.08219409 Mix (98.37875s) stopped
T02 << 1463089404.08222699 Density (4819.01584s) stopped
T02 >> 1463089404.08225107 Hamiltonian (12466.17702s) started
T02 >> 1463089404.08226609 vbar (6.22200s) started
T02 << 1463089404.10006404 vbar (6.23980s) stopped
T02 >> 1463089404.10015607 XC 3D grid (7080.34276s) started
T02 >> 1463089404.74566603 van der Waals (6850.56094s) started
T02 >> 1463089404.85011697 semilocal (1378.72788s) started
T02 << 1463089410.21729708 semilocal (1384.09506s) stopped
T02 >> 1463089410.28797698 redistribute (699.62649s) started
T02 << 1463089411.28935289 redistribute (700.62787s) stopped
T02 >> 1463089411.28945398 libvdwxc nonlocal (4727.04011s) started
T02 << 1463089429.47258997 libvdwxc nonlocal (4745.22324s) stopped
T02 >> 1463089429.47268510 redistribute (700.62790s) started
T02 << 1463089431.34134102 redistribute (702.49655s) stopped
T02 << 1463089431.34269190 van der Waals (6877.15796s) stopped
T02 << 1463089431.77750397 XC 3D grid (7108.02011s) stopped
T02 >> 1463089431.77755094 Poisson (1336.27590s) started
T02 << 1463089436.16643095 Poisson (1340.66478s) stopped
T02 >> 1463089436.16654992 Hartree integrate/restrict (96.18723s) started
T02 << 1463089436.20365906 Hartree integrate/restrict (96.22434s) stopped
T02 >> 1463089436.20380902 Hartree integrate/restrict (96.22445s) started
T02 << 1463089436.53614998 Hartree integrate/restrict (96.55679s) stopped
T02 >> 1463089436.53625798 Atomic (2291.55968s) started
T02 >> 1463089436.53906894 XC Correction (0.00910s) started
T02 << 1463089436.53908801 XC Correction (0.00912s) stopped
T02 << 1463089447.70795488 Atomic (2302.73138s) stopped
T02 >> 1463089447.70807195 Communicate (1655.51853s) started
T02 << 1463089457.57264590 Communicate (1665.38310s) stopped
T02 << 1463089457.57268310 Hamiltonian (12519.66745s) stopped
T02 >> 1463089457.57270789 LCAO eigensolver (21264.77180s) started
T02 >> 1463089457.57272100 Potential matrix (452.45885s) started
T02 << 1463089459.02513599 Potential matrix (453.91126s) stopped
T02 >> 1463089459.02524304 DistributedAtomicCorrection (242.64657s) started
T02 << 1463089459.83159900 DistributedAtomicCorrection (243.45292s) stopped
T02 >> 1463089459.83170295 Distribute overlap matrix (2188.92847s) started
T02 >> 1463089459.83172703 blocked summation (1580.70543s) started
T02 << 1463089465.40178394 blocked summation (1586.27548s) stopped
T02 >> 1463089465.41188693 Scalapack redistribute (605.18640s) started
T02 << 1463089467.31540394 Scalapack redistribute (607.08992s) stopped
T02 << 1463089467.31546807 Distribute overlap matrix (2196.41224s) stopped
T02 >> 1463089467.32007694 Blacs Orbital Layouts (17511.14060s) started
T02 >> 1463089467.32853699 General diagonalize (17417.09283s) started
T02 << 1463089525.04643798 General diagonalize (17474.81073s) stopped
T02 >> 1463089525.04648399 Redistribute coefs (1.47573s) started
T02 << 1463089525.05113006 Redistribute coefs (1.48037s) stopped
T02 >> 1463089525.05117011 Send coefs to domains (89.85856s) started
T02 << 1463089525.19990802 Send coefs to domains (90.00729s) stopped
T02 << 1463089525.20043111 Blacs Orbital Layouts (17569.02096s) stopped
T02 >> 1463089525.20046902 Calculate projections (868.08436s) started
T02 << 1463089528.00758910 Calculate projections (870.89148s) stopped
T02 << 1463089528.00793600 LCAO eigensolver (21335.20703s) stopped
T02 >> 1463089529.20302796 Density (4819.01585s) started
T02 >> 1463089529.20304298 Pseudo density (3979.86708s) started
T02 >> 1463089529.20552397 Calculate density matrix (3632.12529s) started
T02 << 1463089544.44769192 Calculate density matrix (3647.36745s) stopped
T02 >> 1463089544.44776607 Construct density (342.57912s) started
T02 << 1463089545.78669906 Construct density (343.91806s) stopped
T02 >> 1463089545.80118108 Symmetrize density (0.02129s) started
T02 << 1463089545.80124998 Symmetrize density (0.02136s) stopped
T02 << 1463089545.80323696 Pseudo density (3996.46727s) stopped
T02 >> 1463089545.80330610 Atomic density matrices (736.22356s) started
T02 << 1463089548.65287995 Atomic density matrices (739.07314s) stopped
T02 >> 1463089548.65293002 Multipole moments (2.88145s) started
T02 << 1463089548.66796899 Multipole moments (2.89649s) stopped
T02 >> 1463089548.66799402 Normalize (1.64514s) started
T02 << 1463089548.67373204 Normalize (1.65088s) stopped
T02 >> 1463089548.67384100 Mix (98.37878s) started
T02 << 1463089549.06513405 Mix (98.77007s) stopped
T02 << 1463089549.06519103 Density (4838.87801s) stopped
T02 >> 1463089549.06521797 Hamiltonian (12519.66746s) started
T02 >> 1463089549.06523204 vbar (6.23985s) started
T02 << 1463089549.08564901 vbar (6.26027s) stopped
T02 >> 1463089549.08577800 XC 3D grid (7108.02015s) started
T02 >> 1463089549.55599499 van der Waals (6877.15800s) started
T02 >> 1463089549.66159797 semilocal (1384.09513s) started
T02 << 1463089554.98186302 semilocal (1389.41540s) stopped
T02 >> 1463089555.04963803 redistribute (702.49662s) started
T02 << 1463089556.13556600 redistribute (703.58255s) stopped
T02 >> 1463089556.13567209 libvdwxc nonlocal (4745.22331s) started
T02 << 1463089574.69964910 libvdwxc nonlocal (4763.78729s) stopped
T02 >> 1463089574.69971395 redistribute (703.58258s) started
T02 << 1463089576.57066488 redistribute (705.45353s) stopped
T02 << 1463089576.57206297 van der Waals (6904.17407s) stopped
T02 << 1463089576.99030304 XC 3D grid (7135.92467s) stopped
T02 >> 1463089576.99034500 Poisson (1340.66487s) started
T02 << 1463089581.42346692 Poisson (1345.09799s) stopped
T02 >> 1463089581.42352796 Hartree integrate/restrict (96.55684s) started
T02 << 1463089581.46026397 Hartree integrate/restrict (96.59358s) stopped
T02 >> 1463089581.46031904 Hartree integrate/restrict (96.59361s) started
T02 << 1463089581.79326296 Hartree integrate/restrict (96.92656s) stopped
T02 >> 1463089581.79333496 Atomic (2302.73141s) started
T02 >> 1463089581.79609108 XC Correction (0.00913s) started
T02 << 1463089581.79611707 XC Correction (0.00916s) stopped
T02 << 1463089592.55436993 Atomic (2313.49244s) stopped
T02 >> 1463089592.55448699 Communicate (1665.38313s) started
T02 << 1463089601.80417204 Communicate (1674.63281s) stopped
T02 << 1463089601.80421209 Hamiltonian (12572.40646s) stopped
T02 >> 1463089601.80423689 LCAO eigensolver (21335.20705s) started
T02 >> 1463089601.80424905 Potential matrix (453.91133s) started
T02 << 1463089603.24061489 Potential matrix (455.34770s) stopped
T02 >> 1463089603.24068189 DistributedAtomicCorrection (243.45296s) started
T02 << 1463089604.06764007 DistributedAtomicCorrection (244.27992s) stopped
T02 >> 1463089604.06774306 Distribute overlap matrix (2196.41225s) started
T02 >> 1463089604.06776595 blocked summation (1586.27551s) started
T02 << 1463089609.58140612 blocked summation (1591.78915s) stopped
T02 >> 1463089609.59089589 Scalapack redistribute (607.08996s) started
T02 << 1463089611.44772792 Scalapack redistribute (608.94679s) stopped
T02 << 1463089611.44780898 Distribute overlap matrix (2203.79232s) stopped
T02 >> 1463089611.45223689 Blacs Orbital Layouts (17569.02098s) started
T02 >> 1463089611.46056509 General diagonalize (17474.81077s) started
T02 << 1463089667.89585090 General diagonalize (17531.24605s) stopped
T02 >> 1463089667.89590406 Redistribute coefs (1.48040s) started
T02 << 1463089667.90127110 Redistribute coefs (1.48577s) stopped
T02 >> 1463089667.90134001 Send coefs to domains (90.00737s) started
T02 << 1463089668.06284904 Send coefs to domains (90.16888s) stopped
T02 << 1463089668.06331205 Blacs Orbital Layouts (17625.63205s) stopped
T02 >> 1463089668.06336308 Calculate projections (870.89153s) started
T02 << 1463089670.85458708 Calculate projections (873.68276s) stopped
T02 << 1463089670.85498691 LCAO eigensolver (21404.25780s) stopped
T02 << 1463089672.06755209 SCF-cycle (39239.12490s) stopped
T02 >> 1463089677.49584103 Force calculation (4988.94687s) started
T02 >> 1463089677.49591899 LCAO forces (4028.41272s) started
T02 >> 1463089677.49628091 Initial (0.00134s) started
T02 << 1463089677.49629307 Initial (0.00135s) stopped
T02 >> 1463089677.50336599 Get density matrix (2152.20343s) started
T02 << 1463089686.67599893 Get density matrix (2161.37607s) stopped
T02 >> 1463089686.67605591 Potential (564.24951s) started
T02 << 1463089696.42885494 Potential (574.00231s) stopped
T02 >> 1463089696.42892599 Get density matrix (2161.37611s) started
T02 << 1463089724.23701191 Get density matrix (2189.18420s) stopped
T02 >> 1463089724.23708391 Prepare TCI loop (145.71879s) started
T02 >> 1463089724.23766398 Get neighbors (125.43907s) started
T02 << 1463089726.57340789 Get neighbors (127.77482s) stopped
T02 >> 1463089726.57397294 broadcast dH (20.21490s) started
T02 << 1463089727.11494493 broadcast dH (20.75587s) stopped
T02 << 1463089727.11499500 Prepare TCI loop (148.59670s) stopped
T02 >> 1463089727.11501598 Not so complicated loop (373.46179s) started
T02 << 1463089733.77562594 Not so complicated loop (380.12240s) stopped
T02 >> 1463089733.92864799 Complicated loop (783.83628s) started
T02 << 1463089747.75909710 Complicated loop (797.66673s) stopped
T02 >> 1463089747.76915598 Wait for sum (0.00631s) started
T02 << 1463089747.76924610 Wait for sum (0.00640s) stopped
T02 << 1463089747.76925993 LCAO forces (4098.68606s) stopped
T02 << 1463089763.65463400 Force calculation (5075.10566s) stopped
T02 >> 1463089763.67445302 Initialization (7829.12856s) started
T02 << 1463089763.67469001 Initialization (7829.12880s) stopped
T02 >> 1463089763.67509604 Initialization (7829.12882s) started
T02 << 1463089763.67523909 Initialization (7829.12896s) stopped
T02 >> 1463089763.67537808 Initialization (7829.12897s) started
T02 << 1463089763.67551804 Initialization (7829.12911s) stopped
T02 >> 1463089783.94930196 Initialization (7829.12913s) started
T02 >> 1463089784.10365796 Basic WFS set positions (7.27265s) started
T02 >> 1463089784.10368490 Redistribute (0.01730s) started
T02 << 1463089784.10382009 Redistribute (0.01743s) stopped
T02 << 1463089784.25685191 Basic WFS set positions (7.42584s) stopped
T02 >> 1463089784.25689197 Basis functions set positions (127.93941s) started
T02 << 1463089786.57880211 Basis functions set positions (130.26132s) stopped
T02 >> 1463089786.58306289 TCI: Calculate S, T, P (1185.77776s) started
T02 << 1463089808.14783502 TCI: Calculate S, T, P (1207.34254s) stopped
T02 >> 1463089808.14795709 blocked summation (2015.64167s) started
T02 << 1463089850.17663288 blocked summation (2057.67034s) stopped
T02 >> 1463089850.18545389 Scalapack redistribute (284.71611s) started
T02 << 1463089859.35291505 Scalapack redistribute (293.88357s) stopped
T02 >> 1463089859.35401511 blocked summation (2057.67040s) started
T02 << 1463089860.34900403 blocked summation (2058.66539s) stopped
T02 >> 1463089860.35882497 Scalapack redistribute (293.88364s) started
T02 << 1463089860.64718509 Scalapack redistribute (294.17200s) stopped
T02 >> 1463089860.64946890 Redistribute (0.08396s) started
T02 << 1463089860.65028095 Redistribute (0.08478s) stopped
T02 >> 1463089862.43665600 Redistribute (0.08479s) started
T02 << 1463089862.43732810 Redistribute (0.08546s) stopped
T02 >> 1463089862.45388103 LCAO WFS Initialize (4088.97457s) started
T02 >> 1463089862.45392489 Density initialize from wavefunctions (841.98585s) started
T02 >> 1463089862.45867491 Calculate density matrix (578.78916s) started
T02 << 1463089872.36231804 Calculate density matrix (588.69281s) stopped
T02 >> 1463089872.36240196 Construct density (77.60442s) started
T02 << 1463089873.70182991 Construct density (78.94385s) stopped
T02 >> 1463089873.71598792 Symmetrize density (0.00481s) started
T02 << 1463089873.71605611 Symmetrize density (0.00488s) stopped
T02 << 1463089876.93018389 Density initialize from wavefunctions (856.46211s) stopped
T02 >> 1463089876.93048596 Hamiltonian (3245.99311s) started
T02 >> 1463089876.93050504 vbar (1.45025s) started
T02 << 1463089876.95814109 vbar (1.47789s) stopped
T02 >> 1463089876.95826197 XC 3D grid (1635.55428s) started
T02 >> 1463089877.41695690 van der Waals (1583.10035s) started
T02 >> 1463089877.52028298 semilocal (321.67710s) started
T02 << 1463089882.98143506 semilocal (327.13825s) stopped
T02 >> 1463089883.04815412 redistribute (157.13613s) started
T02 << 1463089883.95406699 redistribute (158.04204s) stopped
T02 >> 1463089883.95420003 libvdwxc nonlocal (1093.86386s) started
T02 << 1463089902.31250000 libvdwxc nonlocal (1112.22216s) stopped
T02 >> 1463089902.31255603 redistribute (158.04208s) started
T02 << 1463089904.21777892 redistribute (159.94731s) stopped
T02 << 1463089904.21910810 van der Waals (1609.90250s) stopped
T02 << 1463089904.64331102 XC 3D grid (1663.23933s) stopped
T02 >> 1463089904.64335203 Poisson (613.77667s) started
T02 << 1463089914.34199500 Poisson (623.47531s) stopped
T02 >> 1463089914.34204698 Hartree integrate/restrict (22.50451s) started
T02 << 1463089914.38203096 Hartree integrate/restrict (22.54449s) stopped
T02 >> 1463089914.38213897 Hartree integrate/restrict (22.54457s) started
T02 << 1463089914.71596789 Hartree integrate/restrict (22.87840s) stopped
T02 >> 1463089914.71605897 Atomic (576.97438s) started
T02 >> 1463089914.71966600 XC Correction (0.00229s) started
T02 << 1463089914.71969295 XC Correction (0.00232s) stopped
T02 << 1463089926.39389396 Atomic (588.65221s) stopped
T02 >> 1463089926.39403510 Communicate (395.68990s) started
T02 << 1463089935.80070210 Communicate (405.09657s) stopped
T02 << 1463089935.80073690 Hamiltonian (3304.86336s) stopped
T02 << 1463089935.80075097 LCAO WFS Initialize (4162.32144s) stopped
T02 << 1463089935.81321502 Initialization (7980.99305s) stopped
T02 >> 1463089935.84098792 SCF-cycle (39239.12492s) started
T02 >> 1463089935.84103608 LCAO eigensolver (21404.25782s) started
T02 >> 1463089935.84104896 Potential matrix (455.34774s) started
T02 << 1463089937.28572512 Potential matrix (456.79241s) stopped
T02 >> 1463089937.28579497 DistributedAtomicCorrection (244.27996s) started
T02 << 1463089938.09357405 DistributedAtomicCorrection (245.08774s) stopped
T02 >> 1463089938.09362197 Distribute overlap matrix (2203.79233s) started
T02 >> 1463089938.09366703 blocked summation (1591.78919s) started
T02 << 1463089943.77046704 blocked summation (1597.46599s) stopped
T02 >> 1463089943.77990389 Scalapack redistribute (608.94684s) started
T02 << 1463089945.43698907 Scalapack redistribute (610.60393s) stopped
T02 << 1463089945.43708301 Distribute overlap matrix (2211.13579s) stopped
T02 >> 1463089945.44195294 Blacs Orbital Layouts (17625.63207s) started
T02 >> 1463089945.44955492 General diagonalize (17531.24610s) started
T02 << 1463090002.33254290 General diagonalize (17588.12908s) stopped
T02 >> 1463090002.33258605 Redistribute coefs (1.48583s) started
T02 << 1463090002.33722591 Redistribute coefs (1.49047s) stopped
T02 >> 1463090002.33726501 Send coefs to domains (90.16893s) started
T02 << 1463090002.47643590 Send coefs to domains (90.30810s) stopped
T02 << 1463090002.47661304 Blacs Orbital Layouts (17682.66673s) stopped
T02 >> 1463090002.47664189 Calculate projections (873.68282s) started
T02 << 1463090005.28175306 Calculate projections (876.48793s) stopped
T02 << 1463090005.28193593 LCAO eigensolver (21473.69872s) stopped
T02 >> 1463090006.47346711 Density (4838.87803s) started
T02 >> 1463090006.47348309 Pseudo density (3996.46733s) started
T02 >> 1463090006.47625208 Calculate density matrix (3647.36750s) started
T02 << 1463090021.18872690 Calculate density matrix (3662.07998s) stopped
T02 >> 1463090021.18878007 Construct density (343.91812s) started
T02 << 1463090022.52808690 Construct density (345.25742s) stopped
T02 >> 1463090022.54436207 Symmetrize density (0.02138s) started
T02 << 1463090022.54441810 Symmetrize density (0.02143s) stopped
T02 << 1463090022.54668307 Pseudo density (4012.54053s) stopped
T02 >> 1463090022.54673791 Atomic density matrices (739.07317s) started
T02 << 1463090025.46873689 Atomic density matrices (741.99517s) stopped
T02 >> 1463090025.46877003 Multipole moments (2.89651s) started
T02 << 1463090025.48284411 Multipole moments (2.91058s) stopped
T02 >> 1463090025.48286891 Normalize (1.65097s) started
T02 << 1463090025.49009109 Normalize (1.65819s) stopped
T02 >> 1463090025.49013710 Mix (98.77012s) started
T02 << 1463090025.85157609 Mix (99.13156s) stopped
T02 << 1463090025.85163498 Density (4858.25620s) stopped
T02 >> 1463090025.85166001 Hamiltonian (12572.40647s) started
T02 >> 1463090025.85167408 vbar (6.26034s) started
T02 << 1463090025.87076712 vbar (6.27943s) stopped
T02 >> 1463090025.87082791 XC 3D grid (7135.92470s) started
T02 >> 1463090026.36470103 van der Waals (6904.17411s) started
T02 >> 1463090026.47293591 semilocal (1389.41545s) started
T02 << 1463090031.93868804 semilocal (1394.88120s) stopped
T02 >> 1463090032.00889611 redistribute (705.45358s) started
T02 << 1463090032.90870404 redistribute (706.35338s) stopped
T02 >> 1463090032.90874410 libvdwxc nonlocal (4763.78734s) started
T02 << 1463090051.22384810 libvdwxc nonlocal (4782.10244s) stopped
T02 >> 1463090051.22390008 redistribute (706.35341s) started
T02 << 1463090053.20230198 redistribute (708.33182s) stopped
T02 << 1463090053.20356107 van der Waals (6931.01297s) stopped
T02 << 1463090053.62378192 XC 3D grid (7163.67766s) stopped
T02 >> 1463090053.62382293 Poisson (1345.09804s) started
T02 << 1463090058.16317105 Poisson (1349.63739s) stopped
T02 >> 1463090058.16323590 Hartree integrate/restrict (96.92659s) started
T02 << 1463090058.19899297 Hartree integrate/restrict (96.96234s) stopped
T02 >> 1463090058.19904995 Hartree integrate/restrict (96.96238s) started
T02 << 1463090058.53456593 Hartree integrate/restrict (97.29790s) stopped
T02 >> 1463090058.53464508 Atomic (2313.49247s) started
T02 >> 1463090058.53734493 XC Correction (0.00917s) started
T02 << 1463090058.53736210 XC Correction (0.00918s) stopped
T02 << 1463090070.15595603 Atomic (2325.11378s) stopped
T02 >> 1463090070.15608406 Communicate (1674.63284s) started
T02 << 1463090079.78928089 Communicate (1684.26604s) stopped
T02 << 1463090079.78931594 Hamiltonian (12626.34413s) stopped
T02 >> 1463090079.78934002 LCAO eigensolver (21473.69873s) started
T02 >> 1463090079.78935194 Potential matrix (456.79245s) started
T02 << 1463090081.22947788 Potential matrix (458.23258s) stopped
T02 >> 1463090081.22954798 DistributedAtomicCorrection (245.08778s) started
T02 << 1463090082.03349710 DistributedAtomicCorrection (245.89173s) stopped
T02 >> 1463090082.03354001 Distribute overlap matrix (2211.13580s) started
T02 >> 1463090082.03358412 blocked summation (1597.46602s) started
T02 << 1463090087.71282911 blocked summation (1603.14526s) stopped
T02 >> 1463090087.72202611 Scalapack redistribute (610.60398s) started
T02 << 1463090089.39889193 Scalapack redistribute (612.28085s) stopped
T02 << 1463090089.39898491 Distribute overlap matrix (2218.50125s) stopped
T02 >> 1463090089.40341401 Blacs Orbital Layouts (17682.66675s) started
T02 >> 1463090089.41126490 General diagonalize (17588.12912s) started
T02 << 1463090146.39127707 General diagonalize (17645.10913s) stopped
T02 >> 1463090146.39133000 Redistribute coefs (1.49050s) started
T02 << 1463090146.39682293 Redistribute coefs (1.49599s) stopped
T02 >> 1463090146.39687490 Send coefs to domains (90.30813s) started
T02 << 1463090146.52454901 Send coefs to domains (90.43581s) stopped
T02 << 1463090146.52489209 Blacs Orbital Layouts (17739.78823s) stopped
T02 >> 1463090146.52493691 Calculate projections (876.48798s) started
T02 << 1463090149.32101011 Calculate projections (879.28406s) stopped
T02 << 1463090149.32124805 LCAO eigensolver (21543.23064s) stopped
T02 >> 1463090150.52566600 Density (4858.25621s) started
T02 >> 1463090150.52568293 Pseudo density (4012.54057s) started
T02 >> 1463090150.52820802 Calculate density matrix (3662.08001s) started
T02 << 1463090165.16351700 Calculate density matrix (3676.71532s) stopped
T02 >> 1463090165.16360092 Construct density (345.25747s) started
T02 << 1463090166.50436807 Construct density (346.59824s) stopped
T02 >> 1463090166.51886892 Symmetrize density (0.02145s) started
T02 << 1463090166.51893401 Symmetrize density (0.02152s) stopped
T02 << 1463090166.52090502 Pseudo density (4028.53579s) stopped
T02 >> 1463090166.52097106 Atomic density matrices (741.99519s) started
T02 << 1463090169.35269403 Atomic density matrices (744.82692s) stopped
T02 >> 1463090169.35274410 Multipole moments (2.91060s) started
T02 << 1463090169.36712003 Multipole moments (2.92498s) stopped
T02 >> 1463090169.36714602 Normalize (1.65823s) started
T02 << 1463090169.37294602 Normalize (1.66403s) stopped
T02 >> 1463090169.37303710 Mix (99.13162s) started
T02 << 1463090169.72282004 Mix (99.48140s) stopped
T02 << 1463090169.72285795 Density (4877.45340s) stopped
T02 >> 1463090169.72288489 Hamiltonian (12626.34414s) started
T02 >> 1463090169.72289991 vbar (6.27947s) started
T02 << 1463090169.74545097 vbar (6.30202s) stopped
T02 >> 1463090169.74553394 XC 3D grid (7163.67769s) started
T02 >> 1463090170.21716690 van der Waals (6931.01302s) started
T02 >> 1463090170.31937099 semilocal (1394.88129s) started
T02 << 1463090175.80789399 semilocal (1400.36981s) stopped
T02 >> 1463090175.87847304 redistribute (708.33186s) started
T02 << 1463090176.78695202 redistribute (709.24034s) stopped
T02 >> 1463090176.78708506 libvdwxc nonlocal (4782.10248s) started
T02 << 1463090195.68525100 libvdwxc nonlocal (4801.00065s) stopped
T02 >> 1463090195.68530893 redistribute (709.24038s) started
T02 << 1463090197.28088689 redistribute (710.83596s) stopped
T02 << 1463090197.28223801 van der Waals (6958.07809s) stopped
T02 << 1463090197.70391893 XC 3D grid (7191.63607s) stopped
T02 >> 1463090197.70396495 Poisson (1349.63743s) started
T02 << 1463090202.18503094 Poisson (1354.11850s) stopped
T02 >> 1463090202.18513298 Hartree integrate/restrict (97.29793s) started
T02 << 1463090202.23211098 Hartree integrate/restrict (97.34491s) stopped
T02 >> 1463090202.23216295 Hartree integrate/restrict (97.34494s) started
T02 << 1463090202.56069708 Hartree integrate/restrict (97.67348s) stopped
T02 >> 1463090202.56078291 Atomic (2325.11381s) started
T02 >> 1463090202.56396794 XC Correction (0.00920s) started
T02 << 1463090202.56399608 XC Correction (0.00923s) stopped
T02 << 1463090214.22506094 Atomic (2336.77809s) stopped
T02 >> 1463090214.22519708 Communicate (1684.26606s) started
T02 << 1463090223.63627005 Communicate (1693.67713s) stopped
T02 << 1463090223.63631201 Hamiltonian (12680.25756s) stopped
T02 >> 1463090223.63633990 LCAO eigensolver (21543.23066s) started
T02 >> 1463090223.63635397 Potential matrix (458.23262s) started
T02 << 1463090225.07573295 Potential matrix (459.67200s) stopped
T02 >> 1463090225.07581902 DistributedAtomicCorrection (245.89176s) started
T02 << 1463090225.90825200 DistributedAtomicCorrection (246.72419s) stopped
T02 >> 1463090225.90838289 Distribute overlap matrix (2218.50126s) started
T02 >> 1463090225.90840912 blocked summation (1603.14530s) started
T02 << 1463090231.53681397 blocked summation (1608.77370s) stopped
T02 >> 1463090231.54667211 Scalapack redistribute (612.28091s) started
T02 << 1463090233.25782204 Scalapack redistribute (613.99206s) stopped
T02 << 1463090233.25793409 Distribute overlap matrix (2225.85081s) stopped
T02 >> 1463090233.26202011 Blacs Orbital Layouts (17739.78825s) started
T02 >> 1463090233.26974392 General diagonalize (17645.10917s) started
T02 << 1463090292.80899501 General diagonalize (17704.64842s) stopped
T02 >> 1463090292.80904007 Redistribute coefs (1.49603s) started
T02 << 1463090292.81388688 Redistribute coefs (1.50087s) stopped
T02 >> 1463090292.81392503 Send coefs to domains (90.43586s) started
T02 << 1463090292.92158890 Send coefs to domains (90.54352s) stopped
T02 << 1463090292.92191291 Blacs Orbital Layouts (17799.44815s) stopped
T02 >> 1463090292.92195106 Calculate projections (879.28412s) started
T02 << 1463090295.72095299 Calculate projections (882.08312s) stopped
T02 << 1463090295.72136092 LCAO eigensolver (21615.31568s) stopped
T02 >> 1463090296.92257905 Density (4877.45341s) started
T02 >> 1463090296.92259407 Pseudo density (4028.53585s) started
T02 >> 1463090296.92524099 Calculate density matrix (3676.71538s) started
T02 << 1463090311.16829801 Calculate density matrix (3690.95844s) stopped
T02 >> 1463090311.16838408 Construct density (346.59829s) started
T02 << 1463090312.50152206 Construct density (347.93143s) stopped
T02 >> 1463090312.51743102 Symmetrize density (0.02153s) started
T02 << 1463090312.51748610 Symmetrize density (0.02159s) stopped
T02 << 1463090312.51974607 Pseudo density (4044.13300s) stopped
T02 >> 1463090312.51980090 Atomic density matrices (744.82694s) started
T02 << 1463090315.39829707 Atomic density matrices (747.70544s) stopped
T02 >> 1463090315.39834094 Multipole moments (2.92499s) started
T02 << 1463090315.41289997 Multipole moments (2.93955s) stopped
T02 >> 1463090315.41292310 Normalize (1.66410s) started
T02 << 1463090315.41905594 Normalize (1.67023s) stopped
T02 >> 1463090315.41909504 Mix (99.48144s) started
T02 << 1463090315.78972912 Mix (99.85207s) stopped
T02 << 1463090315.78978491 Density (4896.32062s) stopped
T02 >> 1463090315.78980994 Hamiltonian (12680.25758s) started
T02 >> 1463090315.78982401 vbar (6.30206s) started
T02 << 1463090315.80927300 vbar (6.32151s) stopped
T02 >> 1463090315.80937696 XC 3D grid (7191.63611s) started
T02 >> 1463090316.29753709 van der Waals (6958.07815s) started
T02 >> 1463090316.40717697 semilocal (1400.36987s) started
T02 << 1463090321.75109792 semilocal (1405.71379s) stopped
T02 >> 1463090321.82338905 redistribute (710.83604s) started
T02 << 1463090322.85766292 redistribute (711.87031s) stopped
T02 >> 1463090322.85775805 libvdwxc nonlocal (4801.00069s) started
T02 << 1463090341.05936003 libvdwxc nonlocal (4819.20229s) stopped
T02 >> 1463090341.05942202 redistribute (711.87034s) started
T02 << 1463090342.87375093 redistribute (713.68467s) stopped
T02 << 1463090342.87520099 van der Waals (6984.65581s) stopped
T02 << 1463090343.28485394 XC 3D grid (7219.11159s) stopped
T02 >> 1463090343.28489900 Poisson (1354.11857s) started
T02 << 1463090347.66456795 Poisson (1358.49824s) stopped
T02 >> 1463090347.66464090 Hartree integrate/restrict (97.67351s) started
T02 << 1463090347.70076489 Hartree integrate/restrict (97.70964s) stopped
T02 >> 1463090347.70084596 Hartree integrate/restrict (97.70969s) started
T02 << 1463090348.03006697 Hartree integrate/restrict (98.03891s) stopped
T02 >> 1463090348.03014898 Atomic (2336.77811s) started
T02 >> 1463090348.03283906 XC Correction (0.00924s) started
T02 << 1463090348.03286099 XC Correction (0.00926s) stopped
T02 << 1463090359.38144398 Atomic (2348.12941s) stopped
T02 >> 1463090359.38155699 Communicate (1693.67716s) started
T02 << 1463090368.66505003 Communicate (1702.96066s) stopped
T02 << 1463090368.66508198 Hamiltonian (12733.13285s) stopped
T02 >> 1463090368.66510391 LCAO eigensolver (21615.31570s) started
T02 >> 1463090368.66511607 Potential matrix (459.67204s) started
T02 << 1463090370.10651588 Potential matrix (461.11344s) stopped
T02 >> 1463090370.10658503 DistributedAtomicCorrection (246.72424s) started
T02 << 1463090370.91937804 DistributedAtomicCorrection (247.53703s) stopped
T02 >> 1463090370.91947603 Distribute overlap matrix (2225.85083s) started
T02 >> 1463090370.91949892 blocked summation (1608.77374s) started
T02 << 1463090376.60506296 blocked summation (1614.45930s) stopped
T02 >> 1463090376.61420703 Scalapack redistribute (613.99211s) started
T02 << 1463090378.31276011 Scalapack redistribute (615.69067s) stopped
T02 << 1463090378.31284404 Distribute overlap matrix (2233.24419s) stopped
T02 >> 1463090378.31725407 Blacs Orbital Layouts (17799.44817s) started
T02 >> 1463090378.32498288 General diagonalize (17704.64846s) started
T02 << 1463090435.01932812 General diagonalize (17761.34281s) stopped
T02 >> 1463090435.01937199 Redistribute coefs (1.50090s) started
T02 << 1463090435.02371812 Redistribute coefs (1.50525s) stopped
T02 >> 1463090435.02375889 Send coefs to domains (90.54360s) started
T02 << 1463090435.48109889 Send coefs to domains (91.00094s) stopped
T02 << 1463090435.48130989 Blacs Orbital Layouts (17856.61222s) stopped
T02 >> 1463090435.48134995 Calculate projections (882.08317s) started
T02 << 1463090438.28556490 Calculate projections (884.88738s) stopped
T02 << 1463090438.28590894 LCAO eigensolver (21684.93651s) stopped
T02 >> 1463090439.46587396 Density (4896.32063s) started
T02 >> 1463090439.46588802 Pseudo density (4044.13304s) started
T02 >> 1463090439.46840811 Calculate density matrix (3690.95849s) started
T02 << 1463090453.62403488 Calculate density matrix (3705.11412s) stopped
T02 >> 1463090453.62409806 Construct density (347.93148s) started
T02 << 1463090454.96441507 Construct density (349.27180s) stopped
T02 >> 1463090454.98062897 Symmetrize density (0.02161s) started
T02 << 1463090454.98068500 Symmetrize density (0.02166s) stopped
T02 << 1463090454.98295808 Pseudo density (4059.65011s) stopped
T02 >> 1463090454.98301196 Atomic density matrices (747.70546s) started
T02 << 1463090457.84242702 Atomic density matrices (750.56488s) stopped
T02 >> 1463090457.84246993 Multipole moments (2.93957s) started
T02 << 1463090457.85634899 Multipole moments (2.95345s) stopped
T02 >> 1463090457.85637212 Normalize (1.67026s) started
T02 << 1463090457.86253810 Normalize (1.67643s) stopped
T02 >> 1463090457.86257601 Mix (99.85213s) started
T02 << 1463090458.24318504 Mix (100.23274s) stopped
T02 << 1463090458.24323106 Density (4915.09799s) stopped
T02 >> 1463090458.24325490 Hamiltonian (12733.13286s) started
T02 >> 1463090458.24326992 vbar (6.32157s) started
T02 << 1463090458.26207209 vbar (6.34037s) stopped
T02 >> 1463090458.26218891 XC 3D grid (7219.11162s) started
T02 >> 1463090458.73725200 van der Waals (6984.65585s) started
T02 >> 1463090458.84287810 semilocal (1405.71387s) started
T02 << 1463090464.18357205 semilocal (1411.05456s) stopped
T02 >> 1463090464.25465107 redistribute (713.68471s) started
T02 << 1463090465.29493308 redistribute (714.72499s) stopped
T02 >> 1463090465.29502392 libvdwxc nonlocal (4819.20233s) started
T02 << 1463090484.08719110 libvdwxc nonlocal (4837.99450s) stopped
T02 >> 1463090484.08725309 redistribute (714.72503s) started
T02 << 1463090485.98559594 redistribute (716.62337s) stopped
T02 << 1463090485.98669600 van der Waals (7011.90529s) stopped
T02 << 1463090486.40263200 XC 3D grid (7247.25206s) stopped
T02 >> 1463090486.40267801 Poisson (1358.49830s) started
T02 << 1463090490.84039497 Poisson (1362.93602s) stopped
T02 >> 1463090490.84045005 Hartree integrate/restrict (98.03895s) started
T02 << 1463090490.87655592 Hartree integrate/restrict (98.07505s) stopped
T02 >> 1463090490.87662196 Hartree integrate/restrict (98.07509s) started
T02 << 1463090491.22442698 Hartree integrate/restrict (98.42290s) stopped
T02 >> 1463090491.22450900 Atomic (2348.12943s) started
T02 >> 1463090491.22716999 XC Correction (0.00928s) started
T02 << 1463090491.22719407 XC Correction (0.00930s) stopped
T02 << 1463090502.12238789 Atomic (2359.02731s) stopped
T02 >> 1463090502.12250090 Communicate (1702.96068s) started
T02 << 1463090511.05519009 Communicate (1711.89337s) stopped
T02 << 1463090511.05522704 Hamiltonian (12785.94483s) stopped
T02 >> 1463090511.05525208 LCAO eigensolver (21684.93652s) started
T02 >> 1463090511.05526400 Potential matrix (461.11348s) started
T02 << 1463090512.50404000 Potential matrix (462.56226s) stopped
T02 >> 1463090512.50412703 DistributedAtomicCorrection (247.53707s) started
T02 << 1463090513.33207393 DistributedAtomicCorrection (248.36501s) stopped
T02 >> 1463090513.33217597 Distribute overlap matrix (2233.24421s) started
T02 >> 1463090513.33220005 blocked summation (1614.45933s) started
T02 << 1463090518.98917198 blocked summation (1620.11631s) stopped
T02 >> 1463090518.99877501 Scalapack redistribute (615.69072s) started
T02 << 1463090520.62763000 Scalapack redistribute (617.31958s) stopped
T02 << 1463090520.62772107 Distribute overlap matrix (2240.53975s) stopped
T02 >> 1463090520.63206601 Blacs Orbital Layouts (17856.61224s) started
T02 >> 1463090520.63979912 General diagonalize (17761.34284s) started
T02 << 1463090577.02081800 General diagonalize (17817.72386s) stopped
T02 >> 1463090577.02086210 Redistribute coefs (1.50528s) started
T02 << 1463090577.02535391 Redistribute coefs (1.50977s) stopped
T02 >> 1463090577.02541900 Send coefs to domains (91.00098s) started
T02 << 1463090577.13212895 Send coefs to domains (91.10769s) stopped
T02 << 1463090577.13233590 Blacs Orbital Layouts (17913.11251s) stopped
T02 >> 1463090577.13237309 Calculate projections (884.88744s) started
T02 << 1463090579.93607807 Calculate projections (887.69114s) stopped
T02 << 1463090579.93641591 LCAO eigensolver (21753.81769s) stopped
T02 << 1463090581.11399603 SCF-cycle (39884.39793s) stopped
T02 >> 1463090585.51793408 Force calculation (5075.10570s) started
T02 >> 1463090585.51798892 LCAO forces (4098.68608s) started
T02 >> 1463090585.51833200 Initial (0.00136s) started
T02 << 1463090585.51834297 Initial (0.00137s) stopped
T02 >> 1463090585.52552509 Get density matrix (2189.18424s) started
T02 << 1463090594.71600890 Get density matrix (2198.37472s) stopped
T02 >> 1463090594.71604991 Potential (574.00236s) started
T02 << 1463090604.49347210 Potential (583.77978s) stopped
T02 >> 1463090604.49352789 Get density matrix (2198.37476s) started
T02 << 1463090632.35874510 Get density matrix (2226.23997s) stopped
T02 >> 1463090632.35880399 Prepare TCI loop (148.59672s) started
T02 >> 1463090632.35930395 Get neighbors (127.77488s) started
T02 << 1463090634.37563300 Get neighbors (129.79121s) stopped
T02 >> 1463090634.37612891 broadcast dH (20.75590s) started
T02 << 1463090635.26434803 broadcast dH (21.64412s) stopped
T02 << 1463090635.26438999 Prepare TCI loop (151.50230s) stopped
T02 >> 1463090635.26440907 Not so complicated loop (380.12245s) started
T02 << 1463090641.51506591 Not so complicated loop (386.37310s) stopped
T02 >> 1463090641.63732409 Complicated loop (797.66678s) started
T02 << 1463090654.80494189 Complicated loop (810.83440s) stopped
T02 >> 1463090654.81479502 Wait for sum (0.00641s) started
T02 << 1463090654.81488299 Wait for sum (0.00650s) stopped
T02 << 1463090654.81489801 LCAO forces (4167.98298s) stopped
T02 << 1463090671.72934103 Force calculation (5161.31710s) stopped
T02 >> 1463090671.74757695 Initialization (7980.99307s) started
T02 << 1463090671.74777889 Initialization (7980.99327s) stopped
T02 >> 1463090671.74803591 Initialization (7980.99328s) started
T02 << 1463090671.74817491 Initialization (7980.99342s) stopped
T02 >> 1463090671.74831295 Initialization (7980.99344s) started
T02 << 1463090671.74848104 Initialization (7980.99361s) stopped
T02 >> 1463090692.04670000 Initialization (7980.99363s) started
T02 >> 1463090692.15467405 Basic WFS set positions (7.42587s) started
T02 >> 1463090692.15469790 Redistribute (0.01744s) started
T02 << 1463090692.15483308 Redistribute (0.01758s) stopped
T02 << 1463090692.30682492 Basic WFS set positions (7.57802s) stopped
T02 >> 1463090692.30686903 Basis functions set positions (130.26138s) started
T02 << 1463090694.66062188 Basis functions set positions (132.61513s) stopped
T02 >> 1463090694.66359496 TCI: Calculate S, T, P (1207.34258s) started
T02 << 1463090715.70413303 TCI: Calculate S, T, P (1228.38311s) stopped
T02 >> 1463090715.70424891 blocked summation (2058.66543s) started
T02 << 1463090758.24419808 blocked summation (2101.20538s) stopped
T02 >> 1463090758.25339603 Scalapack redistribute (294.17205s) started
T02 << 1463090764.43774796 Scalapack redistribute (300.35640s) stopped
T02 >> 1463090764.43874097 blocked summation (2101.20542s) started
T02 << 1463090765.48113990 blocked summation (2102.24781s) stopped
T02 >> 1463090765.49047899 Scalapack redistribute (300.35646s) started
T02 << 1463090765.77472496 Scalapack redistribute (300.64070s) stopped
T02 >> 1463090765.77686191 Redistribute (0.08548s) started
T02 << 1463090765.77761889 Redistribute (0.08624s) stopped
T02 >> 1463090767.55074406 Redistribute (0.08626s) started
T02 << 1463090767.55136609 Redistribute (0.08688s) stopped
T02 >> 1463090767.56502199 LCAO WFS Initialize (4162.32146s) started
T02 >> 1463090767.56508303 Density initialize from wavefunctions (856.46214s) started
T02 >> 1463090767.56966710 Calculate density matrix (588.69287s) started
T02 << 1463090777.43902993 Calculate density matrix (598.56223s) stopped
T02 >> 1463090777.43908811 Construct density (78.94391s) started
T02 << 1463090778.77224493 Construct density (80.27707s) stopped
T02 >> 1463090778.78564692 Symmetrize density (0.00490s) started
T02 << 1463090778.78570104 Symmetrize density (0.00495s) stopped
T02 << 1463090781.99336410 Density initialize from wavefunctions (870.89042s) stopped
T02 >> 1463090781.99360204 Hamiltonian (3304.86337s) started
T02 >> 1463090781.99362397 vbar (1.47795s) started
T02 << 1463090782.01454091 vbar (1.49887s) stopped
T02 >> 1463090782.01468611 XC 3D grid (1663.23936s) started
T02 >> 1463090782.52651811 van der Waals (1609.90256s) started
T02 >> 1463090782.62960410 semilocal (327.13836s) started
T02 << 1463090788.07298112 semilocal (332.58174s) stopped
T02 >> 1463090788.14990091 redistribute (159.94736s) started
T02 << 1463090789.17615199 redistribute (160.97361s) stopped
T02 >> 1463090789.17619491 libvdwxc nonlocal (1112.22220s) started
T02 << 1463090807.64498210 libvdwxc nonlocal (1130.69099s) stopped
T02 >> 1463090807.64505100 redistribute (160.97365s) started
T02 << 1463090809.54369092 redistribute (162.87229s) stopped
T02 << 1463090809.54474592 van der Waals (1636.92079s) stopped
T02 << 1463090809.96719790 XC 3D grid (1691.19187s) stopped
T02 >> 1463090809.96725202 Poisson (623.47535s) started
T02 << 1463090819.36723495 Poisson (632.87533s) stopped
T02 >> 1463090819.36731791 Hartree integrate/restrict (22.87844s) started
T02 << 1463090819.40608811 Hartree integrate/restrict (22.91721s) stopped
T02 >> 1463090819.40617609 Hartree integrate/restrict (22.91726s) started
T02 << 1463090819.73596597 Hartree integrate/restrict (23.24705s) stopped
T02 >> 1463090819.73606801 Atomic (588.65224s) started
T02 >> 1463090819.74034905 XC Correction (0.00233s) started
T02 << 1463090819.74037695 XC Correction (0.00236s) stopped
T02 << 1463090831.40241289 Atomic (600.31858s) stopped
T02 >> 1463090831.40262008 Communicate (405.09659s) started
T02 << 1463090841.07926989 Communicate (414.77324s) stopped
T02 << 1463090841.07931089 Hamiltonian (3363.94908s) stopped
T02 << 1463090841.07932591 LCAO WFS Initialize (4235.83576s) stopped
T02 << 1463090841.09256911 Initialization (8130.03949s) stopped
T02 >> 1463090841.12216592 SCF-cycle (39884.39795s) started
T02 >> 1463090841.12222290 LCAO eigensolver (21753.81771s) started
T02 >> 1463090841.12223697 Potential matrix (462.56231s) started
T02 << 1463090842.56813097 Potential matrix (464.00820s) stopped
T02 >> 1463090842.56821990 DistributedAtomicCorrection (248.36505s) started
T02 << 1463090843.38339090 DistributedAtomicCorrection (249.18022s) stopped
T02 >> 1463090843.38344407 Distribute overlap matrix (2240.53976s) started
T02 >> 1463090843.38349891 blocked summation (1620.11634s) started
T02 << 1463090849.08421302 blocked summation (1625.81705s) stopped
T02 >> 1463090849.09342408 Scalapack redistribute (617.31963s) started
T02 << 1463090850.62033105 Scalapack redistribute (618.84654s) stopped
T02 << 1463090850.62041306 Distribute overlap matrix (2247.77673s) stopped
T02 >> 1463090850.62480998 Blacs Orbital Layouts (17913.11253s) started
T02 >> 1463090850.63326097 General diagonalize (17817.72390s) started
T02 << 1463090907.24070907 General diagonalize (17874.33135s) stopped
T02 >> 1463090907.24076104 Redistribute coefs (1.50983s) started
T02 << 1463090907.24600506 Redistribute coefs (1.51507s) stopped
T02 >> 1463090907.24607396 Send coefs to domains (91.10772s) started
T02 << 1463090907.60543704 Send coefs to domains (91.46709s) stopped
T02 << 1463090907.60584307 Blacs Orbital Layouts (17970.09356s) stopped
T02 >> 1463090907.60588098 Calculate projections (887.69119s) started
T02 << 1463090910.40483499 Calculate projections (890.49015s) stopped
T02 << 1463090910.40520906 LCAO eigensolver (21823.10069s) stopped
T02 >> 1463090911.61288190 Density (4915.09800s) started
T02 >> 1463090911.61289811 Pseudo density (4059.65016s) started
T02 >> 1463090911.61575007 Calculate density matrix (3705.11417s) started
T02 << 1463090925.71864700 Calculate density matrix (3719.21706s) stopped
T02 >> 1463090925.71872497 Construct density (349.27185s) started
T02 << 1463090927.06460690 Construct density (350.61773s) stopped
T02 >> 1463090927.08076596 Symmetrize density (0.02168s) started
T02 << 1463090927.08083510 Symmetrize density (0.02175s) stopped
T02 << 1463090927.08313394 Pseudo density (4075.12039s) stopped
T02 >> 1463090927.08320189 Atomic density matrices (750.56490s) started
T02 << 1463090929.96039796 Atomic density matrices (753.44210s) stopped
T02 >> 1463090929.96043611 Multipole moments (2.95346s) started
T02 << 1463090929.97521305 Multipole moments (2.96824s) stopped
T02 >> 1463090929.97523689 Normalize (1.67645s) started
T02 << 1463090929.98173308 Normalize (1.68295s) stopped
T02 >> 1463090929.98177910 Mix (100.23278s) started
T02 << 1463090930.35136008 Mix (100.60236s) stopped
T02 << 1463090930.35140109 Density (4933.83652s) stopped
T02 >> 1463090930.35142803 Hamiltonian (12785.94485s) started
T02 >> 1463090930.35144305 vbar (6.34044s) started
T02 << 1463090930.38536692 vbar (6.37436s) stopped
T02 >> 1463090930.38552809 XC 3D grid (7247.25210s) started
T02 >> 1463090930.82773304 van der Waals (7011.90534s) started
T02 >> 1463090930.93508697 semilocal (1411.05464s) started
T02 << 1463090936.32983804 semilocal (1416.44940s) stopped
T02 >> 1463090936.39889002 redistribute (716.62342s) started
T02 << 1463090937.39355707 redistribute (717.61808s) stopped
T02 >> 1463090937.39360809 libvdwxc nonlocal (4837.99454s) started
T02 << 1463090956.44414902 libvdwxc nonlocal (4857.04508s) stopped
T02 >> 1463090956.44420505 redistribute (717.61812s) started
T02 << 1463090958.03700900 redistribute (719.21093s) stopped
T02 << 1463090958.03812504 van der Waals (7039.11573s) stopped
T02 << 1463090958.46295905 XC 3D grid (7275.32953s) stopped
T02 >> 1463090958.46300912 Poisson (1362.93606s) started
T02 << 1463090963.01021004 Poisson (1367.48326s) stopped
T02 >> 1463090963.01030707 Hartree integrate/restrict (98.42293s) started
T02 << 1463090963.05832410 Hartree integrate/restrict (98.47095s) stopped
T02 >> 1463090963.05838203 Hartree integrate/restrict (98.47098s) started
T02 << 1463090963.43417501 Hartree integrate/restrict (98.84678s) stopped
T02 >> 1463090963.43425798 Atomic (2359.02733s) started
T02 >> 1463090963.43759108 XC Correction (0.00931s) started
T02 << 1463090963.43762302 XC Correction (0.00935s) stopped
T02 << 1463090975.10950994 Atomic (2370.70259s) stopped
T02 >> 1463090975.10966992 Communicate (1711.89339s) started
T02 << 1463090984.61337495 Communicate (1721.39710s) stopped
T02 << 1463090984.61342001 Hamiltonian (12840.20684s) stopped
T02 >> 1463090984.61344790 LCAO eigensolver (21823.10071s) started
T02 >> 1463090984.61346197 Potential matrix (464.00825s) started
T02 << 1463090986.06581903 Potential matrix (465.46061s) stopped
T02 >> 1463090986.06590605 DistributedAtomicCorrection (249.18027s) started
T02 << 1463090986.88684702 DistributedAtomicCorrection (250.00121s) stopped
T02 >> 1463090986.88689804 Distribute overlap matrix (2247.77675s) started
T02 >> 1463090986.88695598 blocked summation (1625.81709s) started
T02 << 1463090992.59963799 blocked summation (1631.52977s) stopped
T02 >> 1463090992.61026502 Scalapack redistribute (618.84660s) started
T02 << 1463090994.20472789 Scalapack redistribute (620.44106s) stopped
T02 << 1463090994.20483088 Distribute overlap matrix (2255.09468s) stopped
T02 >> 1463090994.20916295 Blacs Orbital Layouts (17970.09359s) started
T02 >> 1463090994.21742606 General diagonalize (17874.33138s) started
T02 << 1463091053.31824899 General diagonalize (17933.43221s) stopped
T02 >> 1463091053.31829906 Redistribute coefs (1.51513s) started
T02 << 1463091053.32351494 Redistribute coefs (1.52034s) stopped
T02 >> 1463091053.32358599 Send coefs to domains (91.46714s) started
T02 << 1463091053.46953797 Send coefs to domains (91.61309s) stopped
T02 << 1463091053.46999097 Blacs Orbital Layouts (18029.35441s) stopped
T02 >> 1463091053.47002697 Calculate projections (890.49021s) started
T02 << 1463091056.26872706 Calculate projections (893.28891s) stopped
T02 << 1463091056.26893592 LCAO eigensolver (21894.75620s) stopped
T02 >> 1463091057.47597694 Density (4933.83653s) started
T02 >> 1463091057.47599292 Pseudo density (4075.12045s) started
T02 >> 1463091057.47914100 Calculate density matrix (3719.21712s) started
T02 << 1463091073.14851308 Calculate density matrix (3734.88649s) stopped
T02 >> 1463091073.14859700 Construct density (350.61779s) started
T02 << 1463091074.49297810 Construct density (351.96218s) stopped
T02 >> 1463091074.50945711 Symmetrize density (0.02177s) started
T02 << 1463091074.50952697 Symmetrize density (0.02184s) stopped
T02 << 1463091074.51182795 Pseudo density (4092.15628s) stopped
T02 >> 1463091074.51189494 Atomic density matrices (753.44213s) started
T02 << 1463091077.43461895 Atomic density matrices (756.36485s) stopped
T02 >> 1463091077.43467212 Multipole moments (2.96826s) started
T02 << 1463091077.44905806 Multipole moments (2.98264s) stopped
T02 >> 1463091077.44908190 Normalize (1.68298s) started
T02 << 1463091077.45549512 Normalize (1.68940s) stopped
T02 >> 1463091077.45554304 Mix (100.60240s) started
T02 << 1463091077.80011797 Mix (100.94698s) stopped
T02 << 1463091077.80018711 Density (4954.16074s) stopped
T02 >> 1463091077.80021906 Hamiltonian (12840.20685s) started
T02 >> 1463091077.80023599 vbar (6.37445s) started
T02 << 1463091077.82047606 vbar (6.39469s) stopped
T02 >> 1463091077.82061410 XC 3D grid (7275.32957s) started
T02 >> 1463091078.28238297 van der Waals (7039.11578s) started
T02 >> 1463091078.38431597 semilocal (1416.44950s) started
T02 << 1463091083.74685907 semilocal (1421.81205s) stopped
T02 >> 1463091083.81865811 redistribute (719.21097s) started
T02 << 1463091084.86135697 redistribute (720.25366s) stopped
T02 >> 1463091084.86146402 libvdwxc nonlocal (4857.04512s) started
T02 << 1463091103.02335811 libvdwxc nonlocal (4875.20702s) stopped
T02 >> 1463091103.02343297 redistribute (720.25370s) started
T02 << 1463091104.96469688 redistribute (722.19496s) stopped
T02 << 1463091104.96598291 van der Waals (7065.79938s) stopped
T02 << 1463091105.38767195 XC 3D grid (7302.89663s) stopped
T02 >> 1463091105.38771510 Poisson (1367.48333s) started
T02 << 1463091111.15478897 Poisson (1373.25040s) stopped
T02 >> 1463091111.15484691 Hartree integrate/restrict (98.84681s) started
T02 << 1463091111.19092393 Hartree integrate/restrict (98.88289s) stopped
T02 >> 1463091111.19104505 Hartree integrate/restrict (98.88297s) started
T02 << 1463091111.51761293 Hartree integrate/restrict (99.20954s) stopped
T02 >> 1463091111.51770592 Atomic (2370.70261s) started
T02 >> 1463091111.52118397 XC Correction (0.00940s) started
T02 << 1463091111.52122092 XC Correction (0.00944s) stopped
T02 << 1463091123.18433809 Atomic (2382.36924s) stopped
T02 >> 1463091123.18447709 Communicate (1721.39713s) started
T02 << 1463091132.74477196 Communicate (1730.95742s) stopped
T02 << 1463091132.74479890 Hamiltonian (12895.15143s) stopped
T02 >> 1463091132.74482107 LCAO eigensolver (21894.75622s) started
T02 >> 1463091132.74483395 Potential matrix (465.46066s) started
T02 << 1463091134.18915105 Potential matrix (466.90498s) stopped
T02 >> 1463091134.18923903 DistributedAtomicCorrection (250.00125s) started
T02 << 1463091135.00557494 DistributedAtomicCorrection (250.81758s) stopped
T02 >> 1463091135.00570011 Distribute overlap matrix (2255.09469s) started
T02 >> 1463091135.00572610 blocked summation (1631.52981s) started
T02 << 1463091140.80495000 blocked summation (1637.32903s) stopped
T02 >> 1463091140.81445599 Scalapack redistribute (620.44112s) started
T02 << 1463091142.36728406 Scalapack redistribute (621.99395s) stopped
T02 << 1463091142.36739206 Distribute overlap matrix (2262.45638s) stopped
T02 >> 1463091142.37201810 Blacs Orbital Layouts (18029.35444s) started
T02 >> 1463091142.38063407 General diagonalize (17933.43225s) started
T02 << 1463091196.91279101 General diagonalize (17987.96441s) stopped
T02 >> 1463091196.91284299 Redistribute coefs (1.52040s) started
T02 << 1463091196.91806197 Redistribute coefs (1.52562s) stopped
T02 >> 1463091196.91811109 Send coefs to domains (91.61314s) started
T02 << 1463091197.01231599 Send coefs to domains (91.70735s) stopped
T02 << 1463091197.01283097 Blacs Orbital Layouts (18083.99525s) stopped
T02 >> 1463091197.01288009 Calculate projections (893.28897s) started
T02 << 1463091199.81522989 Calculate projections (896.09132s) stopped
T02 << 1463091199.81543994 LCAO eigensolver (21961.82684s) stopped
T02 >> 1463091200.98775506 Density (4954.16076s) started
T02 >> 1463091200.98777199 Pseudo density (4092.15633s) started
T02 >> 1463091200.99061203 Calculate density matrix (3734.88655s) started
T02 << 1463091215.11092806 Calculate density matrix (3749.00687s) stopped
T02 >> 1463091215.11103010 Construct density (351.96224s) started
T02 << 1463091216.45427489 Construct density (353.30549s) stopped
T02 >> 1463091216.47065210 Symmetrize density (0.02186s) started
T02 << 1463091216.47072101 Symmetrize density (0.02193s) stopped
T02 << 1463091216.47300696 Pseudo density (4107.64157s) stopped
T02 >> 1463091216.47307396 Atomic density matrices (756.36489s) started
T02 << 1463091219.38935304 Atomic density matrices (759.28117s) stopped
T02 >> 1463091219.38940406 Multipole moments (2.98266s) started
T02 << 1463091219.40377903 Multipole moments (2.99704s) stopped
T02 >> 1463091219.40380406 Normalize (1.68943s) started
T02 << 1463091219.40985703 Normalize (1.69548s) stopped
T02 >> 1463091219.40990305 Mix (100.94704s) started
T02 << 1463091219.81780505 Mix (101.35495s) stopped
T02 << 1463091219.81786704 Density (4972.99087s) stopped
T02 >> 1463091219.81789708 Hamiltonian (12895.15144s) started
T02 >> 1463091219.81791401 vbar (6.39477s) started
T02 << 1463091219.85021400 vbar (6.42707s) stopped
T02 >> 1463091219.85036802 XC 3D grid (7302.89666s) started
T02 >> 1463091220.30094409 van der Waals (7065.79942s) started
T02 >> 1463091220.40661812 semilocal (1421.81215s) started
T02 << 1463091225.84804296 semilocal (1427.25358s) stopped
T02 >> 1463091225.91626191 redistribute (722.19500s) started
T02 << 1463091226.86203098 redistribute (723.14077s) stopped
T02 >> 1463091226.86216807 libvdwxc nonlocal (4875.20707s) started
T02 << 1463091245.37824798 libvdwxc nonlocal (4893.72315s) stopped
T02 >> 1463091245.37830400 redistribute (723.14081s) started
T02 << 1463091246.95954394 redistribute (724.72205s) stopped
T02 << 1463091246.96092296 van der Waals (7092.45940s) stopped
T02 << 1463091247.37599111 XC 3D grid (7330.42229s) stopped
T02 >> 1463091247.37607288 Poisson (1373.25045s) started
T02 << 1463091251.73844695 Poisson (1377.61282s) stopped
T02 >> 1463091251.73856807 Hartree integrate/restrict (99.20958s) started
T02 << 1463091251.78010392 Hartree integrate/restrict (99.25112s) stopped
T02 >> 1463091251.78019309 Hartree integrate/restrict (99.25118s) started
T02 << 1463091252.11840105 Hartree integrate/restrict (99.58939s) stopped
T02 >> 1463091252.11849999 Atomic (2382.36927s) started
T02 >> 1463091252.12174010 XC Correction (0.00946s) started
T02 << 1463091252.12176704 XC Correction (0.00948s) stopped
T02 << 1463091263.49387193 Atomic (2393.74464s) stopped
T02 >> 1463091263.49401307 Communicate (1730.95744s) started
T02 << 1463091272.97644210 Communicate (1740.43987s) stopped
T02 << 1463091272.97648406 Hamiltonian (12948.31003s) stopped
T02 >> 1463091272.97651291 LCAO eigensolver (21961.82686s) started
T02 >> 1463091272.97652602 Potential matrix (466.90503s) started
T02 << 1463091274.41204691 Potential matrix (468.34055s) stopped
T02 >> 1463091274.41214800 DistributedAtomicCorrection (250.81763s) started
T02 << 1463091275.22665906 DistributedAtomicCorrection (251.63214s) stopped
T02 >> 1463091275.22678399 Distribute overlap matrix (2262.45640s) started
T02 >> 1463091275.22680998 blocked summation (1637.32907s) started
T02 << 1463091280.99708796 blocked summation (1643.09935s) stopped
T02 >> 1463091281.00644112 Scalapack redistribute (621.99401s) started
T02 << 1463091282.49672198 Scalapack redistribute (623.48429s) stopped
T02 << 1463091282.49684095 Distribute overlap matrix (2269.72645s) stopped
T02 >> 1463091282.50145102 Blacs Orbital Layouts (18083.99527s) started
T02 >> 1463091282.50982594 General diagonalize (17987.96445s) started
T02 << 1463091339.28169799 General diagonalize (18044.73632s) stopped
T02 >> 1463091339.28174996 Redistribute coefs (1.52566s) started
T02 << 1463091339.28670311 Redistribute coefs (1.53061s) stopped
T02 >> 1463091339.28675103 Send coefs to domains (91.70742s) started
T02 << 1463091339.71608090 Send coefs to domains (92.13675s) stopped
T02 << 1463091339.71655011 Blacs Orbital Layouts (18141.21037s) stopped
T02 >> 1463091339.71658707 Calculate projections (896.09138s) started
T02 << 1463091342.51549101 Calculate projections (898.89028s) stopped
T02 << 1463091342.51590204 LCAO eigensolver (22031.36625s) stopped
T02 >> 1463091343.69786692 Density (4972.99089s) started
T02 >> 1463091343.69788194 Pseudo density (4107.64162s) started
T02 >> 1463091343.70077991 Calculate density matrix (3749.00694s) started
T02 << 1463091357.80890989 Calculate density matrix (3763.11507s) stopped
T02 >> 1463091357.80895996 Construct density (353.30555s) started
T02 << 1463091359.15268612 Construct density (354.64927s) stopped
T02 >> 1463091359.16702008 Symmetrize density (0.02195s) started
T02 << 1463091359.16707802 Symmetrize density (0.02201s) stopped
T02 << 1463091359.16903996 Pseudo density (4123.11278s) stopped
T02 >> 1463091359.16909504 Atomic density matrices (759.28120s) started
T02 << 1463091362.06638908 Atomic density matrices (762.17849s) stopped
T02 >> 1463091362.06643295 Multipole moments (2.99705s) started
T02 << 1463091362.08222795 Multipole moments (3.01285s) stopped
T02 >> 1463091362.08225203 Normalize (1.69552s) started
T02 << 1463091362.08806300 Normalize (1.70133s) stopped
T02 >> 1463091362.08813000 Mix (101.35501s) started
T02 << 1463091362.47499800 Mix (101.74187s) stopped
T02 << 1463091362.47505593 Density (4991.76808s) stopped
T02 >> 1463091362.47508407 Hamiltonian (12948.31004s) started
T02 >> 1463091362.47509694 vbar (6.42716s) started
T02 << 1463091362.49486804 vbar (6.44693s) stopped
T02 >> 1463091362.49497008 XC 3D grid (7330.42236s) started
T02 >> 1463091363.05944109 van der Waals (7092.45943s) started
T02 >> 1463091363.16103101 semilocal (1427.25363s) started
T02 << 1463091368.62777901 semilocal (1432.72038s) stopped
T02 >> 1463091368.69509101 redistribute (724.72209s) started
T02 << 1463091369.60137606 redistribute (725.62837s) stopped
T02 >> 1463091369.60147500 libvdwxc nonlocal (4893.72319s) started
T02 << 1463091388.08677197 libvdwxc nonlocal (4912.20849s) stopped
T02 >> 1463091388.08684492 redistribute (725.62841s) started
T02 << 1463091390.01466203 redistribute (727.55622s) stopped
T02 << 1463091390.01621199 van der Waals (7119.41620s) stopped
T02 << 1463091390.43110800 XC 3D grid (7358.35849s) stopped
T02 >> 1463091390.43116593 Poisson (1377.61292s) started
T02 << 1463091394.81494403 Poisson (1381.99669s) stopped
T02 >> 1463091394.81504989 Hartree integrate/restrict (99.58943s) started
T02 << 1463091394.84943604 Hartree integrate/restrict (99.62382s) stopped
T02 >> 1463091394.84949589 Hartree integrate/restrict (99.62386s) started
T02 << 1463091395.18553305 Hartree integrate/restrict (99.95989s) stopped
T02 >> 1463091395.18562293 Atomic (2393.74467s) started
T02 >> 1463091395.18823099 XC Correction (0.00950s) started
T02 << 1463091395.18824911 XC Correction (0.00952s) stopped
T02 << 1463091406.10238290 Atomic (2404.66143s) stopped
T02 >> 1463091406.10249805 Communicate (1740.43990s) started
T02 << 1463091415.31772995 Communicate (1749.65513s) stopped
T02 << 1463091415.31776094 Hamiltonian (13001.15272s) stopped
T02 >> 1463091415.31778312 LCAO eigensolver (22031.36627s) started
T02 >> 1463091415.31779599 Potential matrix (468.34061s) started
T02 << 1463091416.74539304 Potential matrix (469.76820s) stopped
T02 >> 1463091416.74546194 DistributedAtomicCorrection (251.63218s) started
T02 << 1463091417.55612707 DistributedAtomicCorrection (252.44285s) stopped
T02 >> 1463091417.55621910 Distribute overlap matrix (2269.72647s) started
T02 >> 1463091417.55624294 blocked summation (1643.09939s) started
T02 << 1463091423.25815511 blocked summation (1648.80130s) stopped
T02 >> 1463091423.26734304 Scalapack redistribute (623.48436s) started
T02 << 1463091424.85242605 Scalapack redistribute (625.06945s) stopped
T02 << 1463091424.85252810 Distribute overlap matrix (2277.02278s) stopped
T02 >> 1463091424.85726190 Blacs Orbital Layouts (18141.21039s) started
T02 >> 1463091424.86568093 General diagonalize (18044.73636s) started
T02 << 1463091479.07444811 General diagonalize (18098.94513s) stopped
T02 >> 1463091479.07449293 Redistribute coefs (1.53065s) started
T02 << 1463091479.07935691 Redistribute coefs (1.53551s) stopped
T02 >> 1463091479.07939506 Send coefs to domains (92.13679s) started
T02 << 1463091479.20231700 Send coefs to domains (92.25972s) stopped
T02 << 1463091479.20266390 Blacs Orbital Layouts (18195.55579s) stopped
T02 >> 1463091479.20270300 Calculate projections (898.89033s) started
T02 << 1463091482.00093699 Calculate projections (901.68856s) stopped
T02 << 1463091482.00127697 LCAO eigensolver (22098.04976s) stopped
T02 << 1463091483.21395493 SCF-cycle (40526.48974s) stopped
T02 >> 1463091487.54637790 Force calculation (5161.31713s) started
T02 >> 1463091487.54643106 LCAO forces (4167.98299s) started
T02 >> 1463091487.54677892 Initial (0.00139s) started
T02 << 1463091487.54678988 Initial (0.00140s) stopped
T02 >> 1463091487.55399704 Get density matrix (2226.24001s) started
T02 << 1463091496.75241709 Get density matrix (2235.43843s) stopped
T02 >> 1463091496.75248599 Potential (583.77982s) started
T02 << 1463091506.48508406 Potential (593.51242s) stopped
T02 >> 1463091506.48513889 Get density matrix (2235.43848s) started
T02 << 1463091534.25096107 Get density matrix (2263.20431s) stopped
T02 >> 1463091534.25103211 Prepare TCI loop (151.50231s) started
T02 >> 1463091534.25154805 Get neighbors (129.79126s) started
T02 << 1463091536.27104712 Get neighbors (131.81076s) stopped
T02 >> 1463091536.27158499 broadcast dH (21.64414s) started
T02 << 1463091537.12906003 broadcast dH (22.50162s) stopped
T02 << 1463091537.12910295 Prepare TCI loop (154.38039s) stopped
T02 >> 1463091537.12912202 Not so complicated loop (386.37314s) started
T02 << 1463091543.45897007 Not so complicated loop (392.70299s) stopped
T02 >> 1463091543.58186698 Complicated loop (810.83444s) started
T02 << 1463091556.73305511 Complicated loop (823.98563s) stopped
T02 >> 1463091556.74428606 Wait for sum (0.00652s) started
T02 << 1463091556.74440002 Wait for sum (0.00663s) stopped
T02 << 1463091556.74441504 LCAO forces (4237.18098s) stopped
T02 << 1463091573.66114998 Force calculation (5247.43190s) stopped
T02 >> 1463091573.67953610 Initialization (8130.03951s) started
T02 << 1463091573.67974710 Initialization (8130.03972s) stopped
T02 >> 1463091573.68000793 Initialization (8130.03974s) started
T02 << 1463091573.68014908 Initialization (8130.03988s) stopped
T02 >> 1463091573.68028903 Initialization (8130.03990s) started
T02 << 1463091573.68042898 Initialization (8130.04004s) stopped
T02 >> 1463091594.07770610 Initialization (8130.04005s) started
T02 >> 1463091594.10443497 Basic WFS set positions (7.57804s) started
T02 >> 1463091594.10445905 Redistribute (0.01759s) started
T02 << 1463091594.10459399 Redistribute (0.01773s) stopped
T02 << 1463091594.25630307 Basic WFS set positions (7.72991s) stopped
T02 >> 1463091594.25635099 Basis functions set positions (132.61516s) started
T02 << 1463091596.64666104 Basis functions set positions (135.00547s) stopped
T02 >> 1463091596.65156603 TCI: Calculate S, T, P (1228.38315s) started
T02 << 1463091617.86452508 TCI: Calculate S, T, P (1249.59611s) stopped
T02 >> 1463091617.86462688 blocked summation (2102.24785s) started
T02 << 1463091661.75094008 blocked summation (2146.13416s) stopped
T02 >> 1463091661.75990891 Scalapack redistribute (300.64074s) started
T02 << 1463091671.32724595 Scalapack redistribute (310.20807s) stopped
T02 >> 1463091671.32827210 blocked summation (2146.13419s) started
T02 << 1463091672.31485701 blocked summation (2147.12078s) stopped
T02 >> 1463091672.32418299 Scalapack redistribute (310.20813s) started
T02 << 1463091672.61527896 Scalapack redistribute (310.49923s) stopped
T02 >> 1463091672.61706305 Redistribute (0.08690s) started
T02 << 1463091672.61782193 Redistribute (0.08766s) stopped
T02 >> 1463091674.46803999 Redistribute (0.08767s) started
T02 << 1463091674.46862793 Redistribute (0.08826s) stopped
T02 >> 1463091674.48336101 LCAO WFS Initialize (4235.83578s) started
T02 >> 1463091674.48342109 Density initialize from wavefunctions (870.89046s) started
T02 >> 1463091674.49070191 Calculate density matrix (598.56227s) started
T02 << 1463091684.40128589 Calculate density matrix (608.47286s) stopped
T02 >> 1463091684.40135288 Construct density (80.27712s) started
T02 << 1463091685.74042606 Construct density (81.61619s) stopped
T02 >> 1463091685.75394893 Symmetrize density (0.00497s) started
T02 << 1463091685.75400209 Symmetrize density (0.00502s) stopped
T02 << 1463091688.92307806 Density initialize from wavefunctions (885.33011s) stopped
T02 >> 1463091688.92330599 Hamiltonian (3363.94910s) started
T02 >> 1463091688.92332411 vbar (1.49896s) started
T02 << 1463091688.94063091 vbar (1.51627s) stopped
T02 >> 1463091688.94069004 XC 3D grid (1691.19191s) started
T02 >> 1463091689.53441000 van der Waals (1636.92084s) started
T02 >> 1463091689.64201808 semilocal (332.58185s) started
T02 << 1463091695.07618690 semilocal (338.01602s) stopped
T02 >> 1463091695.14316797 redistribute (162.87234s) started
T02 << 1463091696.11740208 redistribute (163.84657s) stopped
T02 >> 1463091696.11749697 libvdwxc nonlocal (1130.69104s) started
T02 << 1463091714.53643894 libvdwxc nonlocal (1149.10998s) stopped
T02 >> 1463091714.53649497 redistribute (163.84661s) started
T02 << 1463091716.39011788 redistribute (165.70023s) stopped
T02 << 1463091716.39151311 van der Waals (1663.77794s) stopped
T02 << 1463091716.80526495 XC 3D grid (1719.05649s) stopped
T02 >> 1463091716.80530596 Poisson (632.87540s) started
T02 << 1463091726.59812498 Poisson (642.66821s) stopped
T02 >> 1463091726.59822392 Hartree integrate/restrict (23.24710s) started
T02 << 1463091726.63489509 Hartree integrate/restrict (23.28377s) stopped
T02 >> 1463091726.63495994 Hartree integrate/restrict (23.28381s) started
T02 << 1463091727.01464605 Hartree integrate/restrict (23.66350s) stopped
T02 >> 1463091727.01473808 Atomic (600.31861s) started
T02 >> 1463091727.01807499 XC Correction (0.00237s) started
T02 << 1463091727.01809406 XC Correction (0.00239s) stopped
T02 << 1463091738.67877793 Atomic (611.98265s) stopped
T02 >> 1463091738.67892194 Communicate (414.77327s) started
T02 << 1463091748.07495308 Communicate (424.16930s) stopped
T02 << 1463091748.07498097 Hamiltonian (3423.10077s) stopped
T02 << 1463091748.07499409 LCAO WFS Initialize (4309.42741s) stopped
T02 << 1463091748.08709407 Initialization (8284.04944s) stopped
T02 >> 1463091748.11456299 SCF-cycle (40526.48976s) started
T02 >> 1463091748.11461401 LCAO eigensolver (22098.04978s) started
T02 >> 1463091748.11462808 Potential matrix (469.76824s) started
T02 << 1463091749.55202889 Potential matrix (471.20564s) stopped
T02 >> 1463091749.55209994 DistributedAtomicCorrection (252.44288s) started
T02 << 1463091750.34344411 DistributedAtomicCorrection (253.23423s) stopped
T02 >> 1463091750.34348798 Distribute overlap matrix (2277.02279s) started
T02 >> 1463091750.34352994 blocked summation (1648.80133s) started
T02 << 1463091755.97208595 blocked summation (1654.42989s) stopped
T02 >> 1463091755.98150301 Scalapack redistribute (625.06951s) started
T02 << 1463091757.87804103 Scalapack redistribute (626.96605s) stopped
T02 << 1463091757.87811303 Distribute overlap matrix (2284.55741s) stopped
T02 >> 1463091757.88222098 Blacs Orbital Layouts (18195.55581s) started
T02 >> 1463091757.89043093 General diagonalize (18098.94516s) started
T02 << 1463091813.80499005 General diagonalize (18154.85972s) stopped
T02 >> 1463091813.80504298 Redistribute coefs (1.53554s) started
T02 << 1463091813.81059098 Redistribute coefs (1.54109s) stopped
T02 >> 1463091813.81064010 Send coefs to domains (92.25975s) started
T02 << 1463091814.15749907 Send coefs to domains (92.60661s) stopped
T02 << 1463091814.15801191 Blacs Orbital Layouts (18251.83160s) stopped
T02 >> 1463091814.15804410 Calculate projections (901.68862s) started
T02 << 1463091816.95621109 Calculate projections (904.48678s) stopped
T02 << 1463091816.95667791 LCAO eigensolver (22166.89184s) stopped
T02 >> 1463091818.15705895 Density (4991.76809s) started
T02 >> 1463091818.15707493 Pseudo density (4123.11282s) started
T02 >> 1463091818.15977192 Calculate density matrix (3763.11510s) started
T02 << 1463091832.58264208 Calculate density matrix (3777.53797s) stopped
T02 >> 1463091832.58271194 Construct density (354.64932s) started
T02 << 1463091833.92748904 Construct density (355.99410s) stopped
T02 >> 1463091833.94393110 Symmetrize density (0.02202s) started
T02 << 1463091833.94400191 Symmetrize density (0.02210s) stopped
T02 << 1463091833.94632101 Pseudo density (4138.90207s) stopped
T02 >> 1463091833.94638801 Atomic density matrices (762.17851s) started
T02 << 1463091836.81126595 Atomic density matrices (765.04339s) stopped
T02 >> 1463091836.81130409 Multipole moments (3.01286s) started
T02 << 1463091836.82504392 Multipole moments (3.02660s) stopped
T02 >> 1463091836.82506800 Normalize (1.70138s) started
T02 << 1463091836.83127904 Normalize (1.70759s) stopped
T02 >> 1463091836.83132601 Mix (101.74193s) started
T02 << 1463091837.24044394 Mix (102.15105s) stopped
T02 << 1463091837.24051905 Density (5010.85155s) stopped
T02 >> 1463091837.24055409 Hamiltonian (13001.15273s) started
T02 >> 1463091837.24056911 vbar (6.44699s) started
T02 << 1463091837.26760006 vbar (6.47402s) stopped
T02 >> 1463091837.26774001 XC 3D grid (7358.35854s) started
T02 >> 1463091837.69086409 van der Waals (7119.41627s) started
T02 >> 1463091837.79686499 semilocal (1432.72043s) started
T02 << 1463091843.24574590 semilocal (1438.16931s) stopped
T02 >> 1463091843.31281209 redistribute (727.55627s) started
T02 << 1463091844.24882007 redistribute (728.49228s) stopped
T02 >> 1463091844.24888706 libvdwxc nonlocal (4912.20854s) started
T02 << 1463091863.18383789 libvdwxc nonlocal (4931.14349s) stopped
T02 >> 1463091863.18391395 redistribute (728.49233s) started
T02 << 1463091864.77353907 redistribute (730.08195s) stopped
T02 << 1463091864.77500296 van der Waals (7146.50041s) stopped
T02 << 1463091865.18679309 XC 3D grid (7386.27759s) stopped
T02 >> 1463091865.18684292 Poisson (1381.99677s) started
T02 << 1463091869.81669092 Poisson (1386.62662s) stopped
T02 >> 1463091869.81677389 Hartree integrate/restrict (99.95993s) started
T02 << 1463091869.85945010 Hartree integrate/restrict (100.00260s) stopped
T02 >> 1463091869.85950494 Hartree integrate/restrict (100.00264s) started
T02 << 1463091870.30713701 Hartree integrate/restrict (100.45027s) stopped
T02 >> 1463091870.30722594 Atomic (2404.66145s) started
T02 >> 1463091870.31058311 XC Correction (0.00953s) started
T02 << 1463091870.31061196 XC Correction (0.00956s) stopped
T02 << 1463091881.96027994 Atomic (2416.31451s) stopped
T02 >> 1463091881.96044207 Communicate (1749.65515s) started
T02 << 1463091891.24387908 Communicate (1758.93859s) stopped
T02 << 1463091891.24392200 Hamiltonian (13055.15610s) stopped
T02 >> 1463091891.24394989 LCAO eigensolver (22166.89186s) started
T02 >> 1463091891.24396396 Potential matrix (471.20568s) started
T02 << 1463091892.68733501 Potential matrix (472.64906s) stopped
T02 >> 1463091892.68743801 DistributedAtomicCorrection (253.23426s) started
T02 << 1463091893.50164795 DistributedAtomicCorrection (254.04847s) stopped
T02 >> 1463091893.50170588 Distribute overlap matrix (2284.55743s) started
T02 >> 1463091893.50176311 blocked summation (1654.42992s) started
T02 << 1463091899.18184900 blocked summation (1660.11001s) stopped
T02 >> 1463091899.19162607 Scalapack redistribute (626.96609s) started
T02 << 1463091900.95500302 Scalapack redistribute (628.72946s) stopped
T02 << 1463091900.95510006 Distribute overlap matrix (2292.01082s) stopped
T02 >> 1463091900.95983005 Blacs Orbital Layouts (18251.83162s) started
T02 >> 1463091900.96805191 General diagonalize (18154.85976s) started
T02 << 1463091960.65398407 General diagonalize (18214.54570s) stopped
T02 >> 1463091960.65403700 Redistribute coefs (1.54113s) started
T02 << 1463091960.65941501 Redistribute coefs (1.54650s) stopped
T02 >> 1463091960.65946388 Send coefs to domains (92.60666s) started
T02 << 1463091960.85941410 Send coefs to domains (92.80661s) stopped
T02 << 1463091960.85986209 Blacs Orbital Layouts (18311.73166s) stopped
T02 >> 1463091960.85989904 Calculate projections (904.48684s) started
T02 << 1463091963.65797901 Calculate projections (907.28492s) stopped
T02 << 1463091963.65834403 LCAO eigensolver (22239.30625s) stopped
T02 >> 1463091964.83858609 Density (5010.85157s) started
T02 >> 1463091964.83860302 Pseudo density (4138.90212s) started
T02 >> 1463091964.84130096 Calculate density matrix (3777.53802s) started
T02 << 1463091979.02444005 Calculate density matrix (3791.72116s) stopped
T02 >> 1463091979.02453995 Construct density (355.99416s) started
T02 << 1463091980.36918998 Construct density (357.33881s) stopped
T02 >> 1463091980.38587499 Symmetrize density (0.02212s) started
T02 << 1463091980.38594508 Symmetrize density (0.02219s) stopped
T02 << 1463091980.38822603 Pseudo density (4154.45175s) stopped
T02 >> 1463091980.38829303 Atomic density matrices (765.04342s) started
T02 << 1463091983.26557207 Atomic density matrices (767.92070s) stopped
T02 >> 1463091983.26562095 Multipole moments (3.02662s) started
T02 << 1463091983.27935910 Multipole moments (3.04036s) stopped
T02 >> 1463091983.27938390 Normalize (1.70762s) started
T02 << 1463091983.28580594 Normalize (1.71404s) stopped
T02 >> 1463091983.28585505 Mix (102.15112s) started
T02 << 1463091983.63594294 Mix (102.50121s) stopped
T02 << 1463091983.63599706 Density (5029.64898s) stopped
T02 >> 1463091983.63602304 Hamiltonian (13055.15612s) started
T02 >> 1463091983.63603806 vbar (6.47410s) started
T02 << 1463091983.65836000 vbar (6.49642s) stopped
T02 >> 1463091983.65846992 XC 3D grid (7386.27763s) started
T02 >> 1463091984.18592191 van der Waals (7146.50047s) started
T02 >> 1463091984.29388809 semilocal (1438.16940s) started
T02 << 1463091989.74909210 semilocal (1443.62460s) stopped
T02 >> 1463091989.81752706 redistribute (730.08202s) started
T02 << 1463091990.75357795 redistribute (731.01807s) stopped
T02 >> 1463091990.75371599 libvdwxc nonlocal (4931.14355s) started
T02 << 1463092009.37733603 libvdwxc nonlocal (4949.76717s) stopped
T02 >> 1463092009.37741303 redistribute (731.01811s) started
T02 << 1463092010.94693899 redistribute (732.58763s) stopped
T02 << 1463092010.94858408 van der Waals (7173.26313s) stopped
T02 << 1463092011.35709691 XC 3D grid (7413.97626s) stopped
T02 >> 1463092011.35714507 Poisson (1386.62668s) started
T02 << 1463092015.75149012 Poisson (1391.02103s) stopped
T02 >> 1463092015.75156593 Hartree integrate/restrict (100.45031s) started
T02 << 1463092015.79068899 Hartree integrate/restrict (100.48943s) stopped
T02 >> 1463092015.79077506 Hartree integrate/restrict (100.48949s) started
T02 << 1463092016.14623189 Hartree integrate/restrict (100.84495s) stopped
T02 >> 1463092016.14633703 Atomic (2416.31454s) started
T02 >> 1463092016.14945292 XC Correction (0.00957s) started
T02 << 1463092016.14948106 XC Correction (0.00960s) stopped
T02 << 1463092027.80806708 Atomic (2427.97627s) stopped
T02 >> 1463092027.80821109 Communicate (1758.93862s) started
T02 << 1463092037.12866497 Communicate (1768.25907s) stopped
T02 << 1463092037.12870097 Hamiltonian (13108.64879s) stopped
T02 >> 1463092037.12872696 LCAO eigensolver (22239.30627s) started
T02 >> 1463092037.12874103 Potential matrix (472.64911s) started
T02 << 1463092038.57506704 Potential matrix (474.09544s) stopped
T02 >> 1463092038.57516789 DistributedAtomicCorrection (254.04852s) started
T02 << 1463092039.39290500 DistributedAtomicCorrection (254.86626s) stopped
T02 >> 1463092039.39302611 Distribute overlap matrix (2292.01083s) started
T02 >> 1463092039.39305210 blocked summation (1660.11004s) started
T02 << 1463092044.96912098 blocked summation (1665.68611s) stopped
T02 >> 1463092044.97917700 Scalapack redistribute (628.72952s) started
T02 << 1463092046.75988412 Scalapack redistribute (630.51022s) stopped
T02 << 1463092046.75996995 Distribute overlap matrix (2299.37778s) stopped
T02 >> 1463092046.76452208 Blacs Orbital Layouts (18311.73167s) started
T02 >> 1463092046.77290392 General diagonalize (18214.54574s) started
T02 << 1463092103.03790808 General diagonalize (18270.81074s) stopped
T02 >> 1463092103.03795910 Redistribute coefs (1.54654s) started
T02 << 1463092103.04316092 Redistribute coefs (1.55174s) stopped
T02 >> 1463092103.04322791 Send coefs to domains (92.80670s) started
T02 << 1463092103.16513491 Send coefs to domains (92.92860s) stopped
T02 << 1463092103.16557407 Blacs Orbital Layouts (18368.13273s) stopped
T02 >> 1463092103.16561890 Calculate projections (907.28499s) started
T02 << 1463092105.96224594 Calculate projections (910.08161s) stopped
T02 << 1463092105.96261907 LCAO eigensolver (22308.14017s) stopped
T02 >> 1463092107.16279292 Density (5029.64899s) started
T02 >> 1463092107.16281009 Pseudo density (4154.45180s) started
T02 >> 1463092107.16532302 Calculate density matrix (3791.72122s) started
T02 << 1463092121.37916589 Calculate density matrix (3805.93507s) stopped
T02 >> 1463092121.37923598 Construct density (357.33887s) started
T02 << 1463092122.72291589 Construct density (358.68255s) stopped
T02 >> 1463092122.73982191 Symmetrize density (0.02220s) started
T02 << 1463092122.73989105 Symmetrize density (0.02227s) stopped
T02 << 1463092122.74216104 Pseudo density (4170.03115s) stopped
T02 >> 1463092122.74222493 Atomic density matrices (767.92073s) started
T02 << 1463092125.62171292 Atomic density matrices (770.80022s) stopped
T02 >> 1463092125.62176394 Multipole moments (3.04037s) started
T02 << 1463092125.63575006 Multipole moments (3.05436s) stopped
T02 >> 1463092125.63577390 Normalize (1.71408s) started
T02 << 1463092125.64194202 Normalize (1.72025s) stopped
T02 >> 1463092125.64199090 Mix (102.50126s) started
T02 << 1463092126.01280808 Mix (102.87208s) stopped
T02 << 1463092126.01288891 Density (5048.49908s) stopped
T02 >> 1463092126.01292491 Hamiltonian (13108.64881s) started
T02 >> 1463092126.01294208 vbar (6.49649s) started
T02 << 1463092126.04466796 vbar (6.52822s) stopped
T02 >> 1463092126.04489398 XC 3D grid (7413.97630s) started
T02 >> 1463092126.50157094 van der Waals (7173.26320s) started
T02 >> 1463092126.60708308 semilocal (1443.62466s) started
T02 << 1463092131.96225405 semilocal (1448.97984s) stopped
T02 >> 1463092132.03197503 redistribute (732.58774s) started
T02 << 1463092133.07533407 redistribute (733.63110s) stopped
T02 >> 1463092133.07547212 libvdwxc nonlocal (4949.76722s) started
T02 << 1463092151.82447195 libvdwxc nonlocal (4968.51622s) stopped
T02 >> 1463092151.82452798 redistribute (733.63114s) started
T02 << 1463092153.38987494 redistribute (735.19649s) stopped
T02 << 1463092153.39135003 van der Waals (7200.15298s) stopped
T02 << 1463092153.80282307 XC 3D grid (7441.73423s) stopped
T02 >> 1463092153.80287290 Poisson (1391.02108s) started
T02 << 1463092158.24161792 Poisson (1395.45983s) stopped
T02 >> 1463092158.24172497 Hartree integrate/restrict (100.84500s) started
T02 << 1463092158.28068089 Hartree integrate/restrict (100.88396s) stopped
T02 >> 1463092158.28073502 Hartree integrate/restrict (100.88399s) started
T02 << 1463092158.62187409 Hartree integrate/restrict (101.22513s) stopped
T02 >> 1463092158.62196398 Atomic (2427.97630s) started
T02 >> 1463092158.62487102 XC Correction (0.00962s) started
T02 << 1463092158.62489009 XC Correction (0.00964s) stopped
T02 << 1463092169.96094394 Atomic (2439.31528s) stopped
T02 >> 1463092169.96105695 Communicate (1768.25910s) started
T02 << 1463092179.44998598 Communicate (1777.74802s) stopped
T02 << 1463092179.45002007 Hamiltonian (13162.08590s) stopped
T02 >> 1463092179.45004392 LCAO eigensolver (22308.14019s) started
T02 >> 1463092179.45005608 Potential matrix (474.09550s) started
T02 << 1463092180.88964295 Potential matrix (475.53508s) stopped
T02 >> 1463092180.88971210 DistributedAtomicCorrection (254.86630s) started
T02 << 1463092181.69159508 DistributedAtomicCorrection (255.66818s) stopped
T02 >> 1463092181.69169092 Distribute overlap matrix (2299.37779s) started
T02 >> 1463092181.69171500 blocked summation (1665.68615s) started
T02 << 1463092187.35098410 blocked summation (1671.34542s) stopped
T02 >> 1463092187.36122394 Scalapack redistribute (630.51027s) started
T02 << 1463092189.06960297 Scalapack redistribute (632.21865s) stopped
T02 << 1463092189.06967402 Distribute overlap matrix (2306.75577s) stopped
T02 >> 1463092189.07404089 Blacs Orbital Layouts (18368.13275s) started
T02 >> 1463092189.08230710 General diagonalize (18270.81078s) started
T02 << 1463092245.89996195 General diagonalize (18327.62844s) stopped
T02 >> 1463092245.90000701 Redistribute coefs (1.55180s) started
T02 << 1463092245.90497899 Redistribute coefs (1.55677s) stopped
T02 >> 1463092245.90501904 Send coefs to domains (92.92866s) started
T02 << 1463092246.00237393 Send coefs to domains (93.02602s) stopped
T02 << 1463092246.00280595 Blacs Orbital Layouts (18425.06151s) stopped
T02 >> 1463092246.00284910 Calculate projections (910.08168s) started
T02 << 1463092248.80271792 Calculate projections (912.88154s) stopped
T02 << 1463092248.80306101 LCAO eigensolver (22377.49320s) stopped
T02 >> 1463092250.00453496 Density (5048.49910s) started
T02 >> 1463092250.00454998 Pseudo density (4170.03120s) started
T02 >> 1463092250.00707412 Calculate density matrix (3805.93511s) started
T02 << 1463092264.14376593 Calculate density matrix (3820.07180s) stopped
T02 >> 1463092264.14385009 Construct density (358.68262s) started
T02 << 1463092265.48718691 Construct density (360.02596s) stopped
T02 >> 1463092265.50186491 Symmetrize density (0.02229s) started
T02 << 1463092265.50192094 Symmetrize density (0.02235s) stopped
T02 << 1463092265.50387597 Pseudo density (4185.53053s) stopped
T02 >> 1463092265.50393105 Atomic density matrices (770.80025s) started
T02 << 1463092268.39848399 Atomic density matrices (773.69480s) stopped
T02 >> 1463092268.39852810 Multipole moments (3.05438s) started
T02 << 1463092268.41259408 Multipole moments (3.06844s) stopped
T02 >> 1463092268.41261792 Normalize (1.72028s) started
T02 << 1463092268.41837692 Normalize (1.72604s) stopped
T02 >> 1463092268.41847110 Mix (102.87216s) started
T02 << 1463092268.86095405 Mix (103.31464s) stopped
T02 << 1463092268.86101007 Density (5067.35558s) stopped
T02 >> 1463092268.86103797 Hamiltonian (13162.08591s) started
T02 >> 1463092268.86105299 vbar (6.52834s) started
T02 << 1463092268.88578701 vbar (6.55307s) stopped
T02 >> 1463092268.88589692 XC 3D grid (7441.73427s) started
T02 >> 1463092269.34342504 van der Waals (7200.15303s) started
T02 >> 1463092269.45041299 semilocal (1448.97992s) started
T02 << 1463092274.90019011 semilocal (1454.42970s) stopped
T02 >> 1463092274.96807194 redistribute (735.19654s) started
T02 << 1463092275.89236999 redistribute (736.12083s) stopped
T02 >> 1463092275.89250207 libvdwxc nonlocal (4968.51626s) started
T02 << 1463092294.52532792 libvdwxc nonlocal (4987.14909s) stopped
T02 >> 1463092294.52540708 redistribute (736.12087s) started
T02 << 1463092296.09390998 redistribute (737.68938s) stopped
T02 << 1463092296.09529805 van der Waals (7226.90490s) stopped
T02 << 1463092296.50844193 XC 3D grid (7469.35681s) stopped
T02 >> 1463092296.50848889 Poisson (1395.45991s) started
T02 << 1463092300.99848509 Poisson (1399.94991s) stopped
T02 >> 1463092300.99859691 Hartree integrate/restrict (101.22517s) started
T02 << 1463092301.03799891 Hartree integrate/restrict (101.26457s) stopped
T02 >> 1463092301.03805089 Hartree integrate/restrict (101.26460s) started
T02 << 1463092301.36765099 Hartree integrate/restrict (101.59420s) stopped
T02 >> 1463092301.36773610 Atomic (2439.31530s) started
T02 >> 1463092301.37085509 XC Correction (0.00965s) started
T02 << 1463092301.37088394 XC Correction (0.00968s) stopped
T02 << 1463092312.18422604 Atomic (2450.13179s) stopped
T02 >> 1463092312.18436289 Communicate (1777.74805s) started
T02 << 1463092321.40629292 Communicate (1786.96998s) stopped
T02 << 1463092321.40633297 Hamiltonian (13214.63121s) stopped
T02 >> 1463092321.40635896 LCAO eigensolver (22377.49322s) started
T02 >> 1463092321.40637302 Potential matrix (475.53512s) started
T02 << 1463092322.85199189 Potential matrix (476.98074s) stopped
T02 >> 1463092322.85207891 DistributedAtomicCorrection (255.66822s) started
T02 << 1463092323.69617891 DistributedAtomicCorrection (256.51232s) stopped
T02 >> 1463092323.69630194 Distribute overlap matrix (2306.75578s) started
T02 >> 1463092323.69632697 blocked summation (1671.34545s) started
T02 << 1463092329.28009701 blocked summation (1676.92922s) stopped
T02 >> 1463092329.28952503 Scalapack redistribute (632.21869s) started
T02 << 1463092331.15291095 Scalapack redistribute (634.08207s) stopped
T02 << 1463092331.15300608 Distribute overlap matrix (2314.21249s) stopped
T02 >> 1463092331.15719104 Blacs Orbital Layouts (18425.06153s) started
T02 >> 1463092331.16565108 General diagonalize (18327.62847s) started
T02 << 1463092385.66081595 General diagonalize (18382.12364s) stopped
T02 >> 1463092385.66086006 Redistribute coefs (1.55680s) started
T02 << 1463092385.66604996 Redistribute coefs (1.56199s) stopped
T02 >> 1463092385.66608906 Send coefs to domains (93.02608s) started
T02 << 1463092386.11715698 Send coefs to domains (93.47715s) stopped
T02 << 1463092386.11767411 Blacs Orbital Layouts (18480.02202s) stopped
T02 >> 1463092386.11771107 Calculate projections (912.88160s) started
T02 << 1463092388.91744590 Calculate projections (915.68133s) stopped
T02 << 1463092388.91787004 LCAO eigensolver (22445.00473s) stopped
T02 << 1463092390.10985494 SCF-cycle (41168.48505s) stopped
T02 >> 1463092394.42193198 Force calculation (5247.43192s) started
T02 >> 1463092394.42198801 LCAO forces (4237.18099s) started
T02 >> 1463092394.42233396 Initial (0.00141s) started
T02 << 1463092394.42234492 Initial (0.00142s) stopped
T02 >> 1463092394.42944694 Get density matrix (2263.20435s) started
T02 << 1463092403.63943195 Get density matrix (2272.41433s) stopped
T02 >> 1463092403.63947701 Potential (593.51246s) started
T02 << 1463092413.37019897 Potential (603.24318s) stopped
T02 >> 1463092413.37026000 Get density matrix (2272.41437s) started
T02 << 1463092441.32123709 Get density matrix (2300.36534s) stopped
T02 >> 1463092441.32129693 Prepare TCI loop (154.38040s) started
T02 >> 1463092441.32180309 Get neighbors (131.81081s) started
T02 << 1463092443.33798599 Get neighbors (133.82699s) stopped
T02 >> 1463092443.33894300 broadcast dH (22.50164s) started
T02 << 1463092444.01407504 broadcast dH (23.17677s) stopped
T02 << 1463092444.01411891 Prepare TCI loop (157.07322s) stopped
T02 >> 1463092444.01413703 Not so complicated loop (392.70302s) started
T02 << 1463092450.34220004 Not so complicated loop (399.03108s) stopped
T02 >> 1463092450.46437812 Complicated loop (823.98566s) started
T02 << 1463092463.59391189 Complicated loop (837.11519s) stopped
T02 >> 1463092463.60962105 Wait for sum (0.00665s) started
T02 << 1463092463.60971808 Wait for sum (0.00674s) stopped
T02 << 1463092463.60973501 LCAO forces (4306.36874s) stopped
T02 << 1463092480.72371292 Force calculation (5333.73371s) stopped
T02 >> 1463092480.74190903 Initialization (8284.04946s) started
T02 << 1463092480.74209094 Initialization (8284.04964s) stopped
T02 >> 1463092480.74242091 Initialization (8284.04966s) started
T02 << 1463092480.74256110 Initialization (8284.04980s) stopped
T02 >> 1463092480.74270391 Initialization (8284.04981s) started
T02 << 1463092480.74284005 Initialization (8284.04995s) stopped
T02 >> 1463092501.13244390 Initialization (8284.04997s) started
T02 >> 1463092501.18251896 Basic WFS set positions (7.72994s) started
T02 >> 1463092501.18254209 Redistribute (0.01775s) started
T02 << 1463092501.18267798 Redistribute (0.01788s) stopped
T02 << 1463092501.33509588 Basic WFS set positions (7.88252s) stopped
T02 >> 1463092501.33513594 Basis functions set positions (135.00550s) started
T02 << 1463092503.65168095 Basis functions set positions (137.32204s) stopped
T02 >> 1463092503.65510607 TCI: Calculate S, T, P (1249.59614s) started
T02 << 1463092524.62351298 TCI: Calculate S, T, P (1270.56455s) stopped
T02 >> 1463092524.62362003 blocked summation (2147.12081s) started
T02 << 1463092567.24024606 blocked summation (2189.73744s) stopped
T02 >> 1463092567.24994707 Scalapack redistribute (310.49927s) started
T02 << 1463092572.62455010 Scalapack redistribute (315.87387s) stopped
T02 >> 1463092572.62562609 blocked summation (2189.73747s) started
T02 << 1463092573.59163404 blocked summation (2190.70348s) stopped
T02 >> 1463092573.60027194 Scalapack redistribute (315.87393s) started
T02 << 1463092573.88703704 Scalapack redistribute (316.16070s) stopped
T02 >> 1463092573.88914490 Redistribute (0.08828s) started
T02 << 1463092573.88992906 Redistribute (0.08906s) stopped
T02 >> 1463092575.61673808 Redistribute (0.08908s) started
T02 << 1463092575.61734200 Redistribute (0.08968s) stopped
T02 >> 1463092575.63078809 LCAO WFS Initialize (4309.42743s) started
T02 >> 1463092575.63086009 Density initialize from wavefunctions (885.33015s) started
T02 >> 1463092575.63689494 Calculate density matrix (608.47290s) started
T02 << 1463092585.51617599 Calculate density matrix (618.35218s) stopped
T02 >> 1463092585.51623201 Construct density (81.61624s) started
T02 << 1463092586.86485100 Construct density (82.96486s) stopped
T02 >> 1463092586.87959599 Symmetrize density (0.00504s) started
T02 << 1463092586.87965488 Symmetrize density (0.00510s) stopped
T02 << 1463092590.06950688 Density initialize from wavefunctions (899.76880s) stopped
T02 >> 1463092590.06979394 Hamiltonian (3423.10079s) started
T02 >> 1463092590.06981397 vbar (1.51630s) started
T02 << 1463092590.08634305 vbar (1.53283s) stopped
T02 >> 1463092590.08643699 XC 3D grid (1719.05652s) started
T02 >> 1463092590.61377001 van der Waals (1663.77800s) started
T02 >> 1463092590.71442604 semilocal (338.01611s) started
T02 << 1463092596.19733095 semilocal (343.49901s) stopped
T02 >> 1463092596.26675510 redistribute (165.70027s) started
T02 << 1463092597.19052911 redistribute (166.62405s) stopped
T02 >> 1463092597.19057012 libvdwxc nonlocal (1149.11002s) started
T02 << 1463092615.56011891 libvdwxc nonlocal (1167.47957s) stopped
T02 >> 1463092615.56018305 redistribute (166.62408s) started
T02 << 1463092617.40428710 redistribute (168.46818s) stopped
T02 << 1463092617.40587091 van der Waals (1690.57010s) stopped
T02 << 1463092617.82623005 XC 3D grid (1746.79631s) stopped
T02 >> 1463092617.82627106 Poisson (642.66829s) started
T02 << 1463092627.15071297 Poisson (651.99273s) stopped
T02 >> 1463092627.15080595 Hartree integrate/restrict (23.66354s) started
T02 << 1463092627.18699002 Hartree integrate/restrict (23.69972s) stopped
T02 >> 1463092627.18706799 Hartree integrate/restrict (23.69977s) started
T02 << 1463092627.53330803 Hartree integrate/restrict (24.04601s) stopped
T02 >> 1463092627.53338099 Atomic (611.98267s) started
T02 >> 1463092627.53645611 XC Correction (0.00240s) started
T02 << 1463092627.53647494 XC Correction (0.00242s) stopped
T02 << 1463092639.66225600 Atomic (624.11155s) stopped
T02 >> 1463092639.66240191 Communicate (424.16932s) started
T02 << 1463092648.86255693 Communicate (433.36947s) stopped
T02 << 1463092648.86259389 Hamiltonian (3481.89358s) stopped
T02 << 1463092648.86260796 LCAO WFS Initialize (4382.65925s) stopped
T02 << 1463092648.87494993 Initialization (8431.79247s) stopped
T02 >> 1463092648.90246511 SCF-cycle (41168.48507s) started
T02 >> 1463092648.90251088 LCAO eigensolver (22445.00475s) started
T02 >> 1463092648.90252399 Potential matrix (476.98079s) started
T02 << 1463092650.35026097 Potential matrix (478.42853s) stopped
T02 >> 1463092650.35033202 DistributedAtomicCorrection (256.51236s) started
T02 << 1463092651.15975690 DistributedAtomicCorrection (257.32179s) stopped
T02 >> 1463092651.15980101 Distribute overlap matrix (2314.21250s) started
T02 >> 1463092651.15984607 blocked summation (1676.92926s) started
T02 << 1463092656.63852191 blocked summation (1682.40794s) stopped
T02 >> 1463092656.64905691 Scalapack redistribute (634.08213s) started
T02 << 1463092658.49718094 Scalapack redistribute (635.93025s) stopped
T02 << 1463092658.49725795 Distribute overlap matrix (2321.54996s) stopped
T02 >> 1463092658.50175405 Blacs Orbital Layouts (18480.02204s) started
T02 >> 1463092658.51018500 General diagonalize (18382.12368s) started
T02 << 1463092713.99517107 General diagonalize (18437.60866s) stopped
T02 >> 1463092713.99522400 Redistribute coefs (1.56202s) started
T02 << 1463092714.00063896 Redistribute coefs (1.56744s) stopped
T02 >> 1463092714.00069094 Send coefs to domains (93.47718s) started
T02 << 1463092714.12381911 Send coefs to domains (93.60031s) stopped
T02 << 1463092714.12436700 Blacs Orbital Layouts (18535.64465s) stopped
T02 >> 1463092714.12439799 Calculate projections (915.68138s) started
T02 << 1463092716.92331100 Calculate projections (918.48029s) stopped
T02 << 1463092716.92376590 LCAO eigensolver (22513.02601s) stopped
T02 >> 1463092718.10107803 Density (5067.35559s) started
T02 >> 1463092718.10109496 Pseudo density (4185.53057s) started
T02 >> 1463092718.10349488 Calculate density matrix (3820.07186s) started
T02 << 1463092732.26773095 Calculate density matrix (3834.23610s) stopped
T02 >> 1463092732.26782393 Construct density (360.02601s) started
T02 << 1463092733.61507201 Construct density (361.37325s) stopped
T02 >> 1463092733.63180089 Symmetrize density (0.02237s) started
T02 << 1463092733.63187099 Symmetrize density (0.02244s) stopped
T02 << 1463092733.63419008 Pseudo density (4201.06367s) stopped
T02 >> 1463092733.63425708 Atomic density matrices (773.69483s) started
T02 << 1463092736.55727696 Atomic density matrices (776.61785s) stopped
T02 >> 1463092736.55731511 Multipole moments (3.06846s) started
T02 << 1463092736.57139802 Multipole moments (3.08254s) stopped
T02 >> 1463092736.57142305 Normalize (1.72611s) started
T02 << 1463092736.57778096 Normalize (1.73247s) stopped
T02 >> 1463092736.57782602 Mix (103.31469s) started
T02 << 1463092736.92529511 Mix (103.66216s) stopped
T02 << 1463092736.92537403 Density (5086.17989s) stopped
T02 >> 1463092736.92541003 Hamiltonian (13214.63122s) started
T02 >> 1463092736.92542601 vbar (6.55314s) started
T02 << 1463092736.95672297 vbar (6.58444s) stopped
T02 >> 1463092736.95680189 XC 3D grid (7469.35685s) started
T02 >> 1463092737.38582993 van der Waals (7226.90496s) started
T02 >> 1463092737.49603200 semilocal (1454.42977s) started
T02 << 1463092742.97705412 semilocal (1459.91079s) stopped
T02 >> 1463092743.04517293 redistribute (737.68943s) started
T02 << 1463092743.95709205 redistribute (738.60135s) stopped
T02 >> 1463092743.95714402 libvdwxc nonlocal (4987.14914s) started
T02 << 1463092762.53545690 libvdwxc nonlocal (5005.72745s) stopped
T02 >> 1463092762.53552198 redistribute (738.60139s) started
T02 << 1463092764.09505296 redistribute (740.16092s) stopped
T02 << 1463092764.09652400 van der Waals (7253.61565s) stopped
T02 << 1463092764.50731492 XC 3D grid (7496.90736s) stopped
T02 >> 1463092764.50736189 Poisson (1399.94999s) started
T02 << 1463092768.90571499 Poisson (1404.34835s) stopped
T02 >> 1463092768.90581489 Hartree integrate/restrict (101.59424s) started
T02 << 1463092768.94701099 Hartree integrate/restrict (101.63544s) stopped
T02 >> 1463092768.94710398 Hartree integrate/restrict (101.63550s) started
T02 << 1463092769.26990294 Hartree integrate/restrict (101.95830s) stopped
T02 >> 1463092769.26999402 Atomic (2450.13181s) started
T02 >> 1463092769.27333403 XC Correction (0.00969s) started
T02 << 1463092769.27335596 XC Correction (0.00971s) stopped
T02 << 1463092781.35439491 Atomic (2462.21622s) stopped
T02 >> 1463092781.35454798 Communicate (1786.97000s) started
T02 << 1463092790.48729610 Communicate (1796.10275s) stopped
T02 << 1463092790.48733592 Hamiltonian (13268.19315s) stopped
T02 >> 1463092790.48736191 LCAO eigensolver (22513.02603s) started
T02 >> 1463092790.48737597 Potential matrix (478.42857s) started
T02 << 1463092791.92775798 Potential matrix (479.86895s) stopped
T02 >> 1463092791.92784309 DistributedAtomicCorrection (257.32183s) started
T02 << 1463092792.73611903 DistributedAtomicCorrection (258.13010s) stopped
T02 >> 1463092792.73617291 Distribute overlap matrix (2321.54997s) started
T02 >> 1463092792.73622203 blocked summation (1682.40797s) started
T02 << 1463092798.19843507 blocked summation (1687.87018s) stopped
T02 >> 1463092798.20810699 Scalapack redistribute (635.93031s) started
T02 << 1463092800.14162397 Scalapack redistribute (637.86383s) stopped
T02 << 1463092800.14171410 Distribute overlap matrix (2328.95551s) stopped
T02 >> 1463092800.14646602 Blacs Orbital Layouts (18535.64467s) started
T02 >> 1463092800.15475512 General diagonalize (18437.60870s) started
T02 << 1463092854.44532108 General diagonalize (18491.89927s) stopped
T02 >> 1463092854.44537306 Redistribute coefs (1.56748s) started
T02 << 1463092854.45066094 Redistribute coefs (1.57276s) stopped
T02 >> 1463092854.45071006 Send coefs to domains (93.60040s) started
T02 << 1463092854.81927800 Send coefs to domains (93.96897s) stopped
T02 << 1463092854.81977510 Blacs Orbital Layouts (18590.31798s) stopped
T02 >> 1463092854.81980491 Calculate projections (918.48035s) started
T02 << 1463092857.61822605 Calculate projections (921.27877s) stopped
T02 << 1463092857.61864495 LCAO eigensolver (22580.15731s) stopped
T02 >> 1463092858.79379606 Density (5086.17990s) started
T02 >> 1463092858.79381204 Pseudo density (4201.06372s) started
T02 >> 1463092858.79566097 Calculate density matrix (3834.23616s) started
T02 << 1463092872.92651200 Calculate density matrix (3848.36701s) stopped
T02 >> 1463092872.92656589 Construct density (361.37332s) started
T02 << 1463092874.27095604 Construct density (362.71771s) stopped
T02 >> 1463092874.28574491 Symmetrize density (0.02246s) started
T02 << 1463092874.28579998 Symmetrize density (0.02251s) stopped
T02 << 1463092874.28776598 Pseudo density (4216.55768s) stopped
T02 >> 1463092874.28782010 Atomic density matrices (776.61788s) started
T02 << 1463092877.21716309 Atomic density matrices (779.54722s) stopped
T02 >> 1463092877.21720600 Multipole moments (3.08256s) started
T02 << 1463092877.23178196 Multipole moments (3.09714s) stopped
T02 >> 1463092877.23180604 Normalize (1.73251s) started
T02 << 1463092877.23754096 Normalize (1.73824s) stopped
T02 >> 1463092877.23762107 Mix (103.66224s) started
T02 << 1463092877.61605906 Mix (104.04068s) stopped
T02 << 1463092877.61612606 Density (5105.00223s) stopped
T02 >> 1463092877.61615491 Hamiltonian (13268.19316s) started
T02 >> 1463092877.61617088 vbar (6.58447s) started
T02 << 1463092877.63658190 vbar (6.60489s) stopped
T02 >> 1463092877.63665295 XC 3D grid (7496.90740s) started
T02 >> 1463092878.15875697 van der Waals (7253.61573s) started
T02 >> 1463092878.25761390 semilocal (1459.91084s) started
T02 << 1463092883.64288092 semilocal (1465.29611s) stopped
T02 >> 1463092883.71648097 redistribute (740.16101s) started
T02 << 1463092884.73510003 redistribute (741.17963s) stopped
T02 >> 1463092884.73520088 libvdwxc nonlocal (5005.72750s) started
T02 << 1463092903.04280901 libvdwxc nonlocal (5024.03511s) stopped
T02 >> 1463092903.04288697 redistribute (741.17966s) started
T02 << 1463092904.91399598 redistribute (743.05077s) stopped
T02 << 1463092904.91523600 van der Waals (7280.37221s) stopped
T02 << 1463092905.33644700 XC 3D grid (7524.60719s) stopped
T02 >> 1463092905.33648705 Poisson (1404.34842s) started
T02 << 1463092909.68955493 Poisson (1408.70149s) stopped
T02 >> 1463092909.68967509 Hartree integrate/restrict (101.95834s) started
T02 << 1463092909.72546101 Hartree integrate/restrict (101.99413s) stopped
T02 >> 1463092909.72559094 Hartree integrate/restrict (101.99422s) started
T02 << 1463092910.05665803 Hartree integrate/restrict (102.32529s) stopped
T02 >> 1463092910.05673504 Atomic (2462.21624s) started
T02 >> 1463092910.05936408 XC Correction (0.00973s) started
T02 << 1463092910.05938196 XC Correction (0.00975s) stopped
T02 << 1463092922.16187692 Atomic (2474.32138s) stopped
T02 >> 1463092922.16198707 Communicate (1796.10278s) started
T02 << 1463092931.47335601 Communicate (1805.41414s) stopped
T02 << 1463092931.47338200 Hamiltonian (13322.05039s) stopped
T02 >> 1463092931.47340298 LCAO eigensolver (22580.15733s) started
T02 >> 1463092931.47341490 Potential matrix (479.86900s) started
T02 << 1463092932.91039896 Potential matrix (481.30598s) stopped
T02 >> 1463092932.91047001 DistributedAtomicCorrection (258.13015s) started
T02 << 1463092933.71329308 DistributedAtomicCorrection (258.93297s) stopped
T02 >> 1463092933.71338892 Distribute overlap matrix (2328.95553s) started
T02 >> 1463092933.71341300 blocked summation (1687.87022s) started
T02 << 1463092939.28587198 blocked summation (1693.44268s) stopped
T02 >> 1463092939.29469895 Scalapack redistribute (637.86387s) started
T02 << 1463092940.99495912 Scalapack redistribute (639.56414s) stopped
T02 << 1463092940.99506998 Distribute overlap matrix (2336.23721s) stopped
T02 >> 1463092941.00011110 Blacs Orbital Layouts (18590.31800s) started
T02 >> 1463092941.00867105 General diagonalize (18491.89931s) started
T02 << 1463092995.39176202 General diagonalize (18546.28240s) stopped
T02 >> 1463092995.39180398 Redistribute coefs (1.57280s) started
T02 << 1463092995.39628410 Redistribute coefs (1.57728s) stopped
T02 >> 1463092995.39634490 Send coefs to domains (93.96901s) started
T02 << 1463092995.51050401 Send coefs to domains (94.08317s) stopped
T02 << 1463092995.51084089 Blacs Orbital Layouts (18644.82873s) stopped
T02 >> 1463092995.51088309 Calculate projections (921.27882s) started
T02 << 1463092998.30956793 Calculate projections (924.07751s) stopped
T02 << 1463092998.30975890 LCAO eigensolver (22646.99368s) stopped
T02 >> 1463092999.48875308 Density (5105.00224s) started
T02 >> 1463092999.48876691 Pseudo density (4216.55772s) started
T02 >> 1463092999.49033809 Calculate density matrix (3848.36705s) started
T02 << 1463093013.74129295 Calculate density matrix (3862.61801s) stopped
T02 >> 1463093013.74135303 Construct density (362.71776s) started
T02 << 1463093015.08858109 Construct density (364.06499s) stopped
T02 >> 1463093015.10269499 Symmetrize density (0.02253s) started
T02 << 1463093015.10275102 Symmetrize density (0.02258s) stopped
T02 << 1463093015.10470510 Pseudo density (4232.17366s) stopped
T02 >> 1463093015.10475993 Atomic density matrices (779.54725s) started
T02 << 1463093017.92295003 Atomic density matrices (782.36544s) stopped
T02 >> 1463093017.92299390 Multipole moments (3.09715s) started
T02 << 1463093017.93694210 Multipole moments (3.11110s) stopped
T02 >> 1463093017.93696594 Normalize (1.73830s) started
T02 << 1463093017.94272399 Normalize (1.74406s) stopped
T02 >> 1463093017.94284105 Mix (104.04074s) started
T02 << 1463093018.30896592 Mix (104.40687s) stopped
T02 << 1463093018.30903697 Density (5123.82253s) stopped
T02 >> 1463093018.30906606 Hamiltonian (13322.05040s) started
T02 >> 1463093018.30908108 vbar (6.60492s) started
T02 << 1463093018.32722902 vbar (6.62307s) stopped
T02 >> 1463093018.32733011 XC 3D grid (7524.60722s) started
T02 >> 1463093018.80025697 van der Waals (7280.37227s) started
T02 >> 1463093018.89749789 semilocal (1465.29622s) started
T02 << 1463093024.23128891 semilocal (1470.63001s) stopped
T02 >> 1463093024.31112695 redistribute (743.05082s) started
T02 << 1463093025.36734200 redistribute (744.10703s) stopped
T02 >> 1463093025.36744094 libvdwxc nonlocal (5024.03516s) started
T02 << 1463093043.72587299 libvdwxc nonlocal (5042.39359s) stopped
T02 >> 1463093043.72593188 redistribute (744.10706s) started
T02 << 1463093045.52058792 redistribute (745.90172s) stopped
T02 << 1463093045.52155399 van der Waals (7307.09357s) stopped
T02 << 1463093045.94328403 XC 3D grid (7552.22317s) stopped
T02 >> 1463093045.94332600 Poisson (1408.70159s) started
T02 << 1463093050.31014705 Poisson (1413.06842s) stopped
T02 >> 1463093050.31025410 Hartree integrate/restrict (102.32532s) started
T02 << 1463093050.34566212 Hartree integrate/restrict (102.36073s) stopped
T02 >> 1463093050.34580398 Hartree integrate/restrict (102.36083s) started
T02 << 1463093050.67713499 Hartree integrate/restrict (102.69216s) stopped
T02 >> 1463093050.67721009 Atomic (2474.32141s) started
T02 >> 1463093050.67984605 XC Correction (0.00976s) started
T02 << 1463093050.67987204 XC Correction (0.00978s) stopped
T02 << 1463093062.43803906 Atomic (2486.08223s) stopped
T02 >> 1463093062.43814993 Communicate (1805.41416s) started
T02 << 1463093072.05203295 Communicate (1815.02804s) stopped
T02 << 1463093072.05206203 Hamiltonian (13375.79340s) stopped
T02 >> 1463093072.05208397 LCAO eigensolver (22646.99370s) started
T02 >> 1463093072.05209589 Potential matrix (481.30603s) started
T02 << 1463093073.49104595 Potential matrix (482.74498s) stopped
T02 >> 1463093073.49111390 DistributedAtomicCorrection (258.93300s) started
T02 << 1463093074.29199100 DistributedAtomicCorrection (259.73388s) stopped
T02 >> 1463093074.29208589 Distribute overlap matrix (2336.23722s) started
T02 >> 1463093074.29210997 blocked summation (1693.44271s) started
T02 << 1463093079.85528493 blocked summation (1699.00588s) stopped
T02 >> 1463093079.86412501 Scalapack redistribute (639.56420s) started
T02 << 1463093081.56430697 Scalapack redistribute (641.26438s) stopped
T02 << 1463093081.56441808 Distribute overlap matrix (2343.50955s) stopped
T02 >> 1463093081.56967592 Blacs Orbital Layouts (18644.82875s) started
T02 >> 1463093081.57818604 General diagonalize (18546.28244s) started
T02 << 1463093134.55636191 General diagonalize (18599.26061s) stopped
T02 >> 1463093134.55640602 Redistribute coefs (1.57733s) started
T02 << 1463093134.56080198 Redistribute coefs (1.58173s) stopped
T02 >> 1463093134.56084108 Send coefs to domains (94.08321s) started
T02 << 1463093134.69465709 Send coefs to domains (94.21703s) stopped
T02 << 1463093134.69496489 Blacs Orbital Layouts (18697.95403s) stopped
T02 >> 1463093134.69500303 Calculate projections (924.07756s) started
T02 << 1463093137.49800396 Calculate projections (926.88056s) stopped
T02 << 1463093137.49817491 LCAO eigensolver (22712.43979s) stopped
T02 >> 1463093138.65938306 Density (5123.82254s) started
T02 >> 1463093138.65939808 Pseudo density (4232.17370s) started
T02 >> 1463093138.66123891 Calculate density matrix (3862.61805s) started
T02 << 1463093153.18180108 Calculate density matrix (3877.13861s) stopped
T02 >> 1463093153.18185711 Construct density (364.06504s) started
T02 << 1463093154.52586102 Construct density (365.40905s) stopped
T02 >> 1463093154.54022193 Symmetrize density (0.02260s) started
T02 << 1463093154.54027796 Symmetrize density (0.02266s) stopped
T02 << 1463093154.54222488 Pseudo density (4248.05653s) stopped
T02 >> 1463093154.54228091 Atomic density matrices (782.36547s) started
T02 << 1463093157.43512797 Atomic density matrices (785.25831s) stopped
T02 >> 1463093157.43517089 Multipole moments (3.11111s) started
T02 << 1463093157.44975400 Multipole moments (3.12570s) stopped
T02 >> 1463093157.44977689 Normalize (1.74416s) started
T02 << 1463093157.45557189 Normalize (1.74996s) stopped
T02 >> 1463093157.45564103 Mix (104.40694s) started
T02 << 1463093157.84702110 Mix (104.79832s) stopped
T02 << 1463093157.84707403 Density (5143.01023s) stopped
T02 >> 1463093157.84710002 Hamiltonian (13375.79341s) started
T02 >> 1463093157.84711599 vbar (6.62312s) started
T02 << 1463093157.86714005 vbar (6.64315s) stopped
T02 >> 1463093157.86723590 XC 3D grid (7552.22321s) started
T02 >> 1463093158.36182094 van der Waals (7307.09359s) started
T02 >> 1463093158.46247506 semilocal (1470.63010s) started
T02 << 1463093163.81019807 semilocal (1475.97783s) stopped
T02 >> 1463093163.87975311 redistribute (745.90175s) started
T02 << 1463093164.91581297 redistribute (746.93781s) stopped
T02 >> 1463093164.91590810 libvdwxc nonlocal (5042.39364s) started
T02 << 1463093182.80758905 libvdwxc nonlocal (5060.28532s) stopped
T02 >> 1463093182.80768299 redistribute (746.93784s) started
T02 << 1463093184.83375692 redistribute (748.96392s) stopped
T02 << 1463093184.83504796 van der Waals (7333.56681s) stopped
T02 << 1463093185.25101304 XC 3D grid (7579.60698s) stopped
T02 >> 1463093185.25105596 Poisson (1413.06850s) started
T02 << 1463093189.65215611 Poisson (1417.46960s) stopped
T02 >> 1463093189.65223694 Hartree integrate/restrict (102.69219s) started
T02 << 1463093189.68986607 Hartree integrate/restrict (102.72982s) stopped
T02 >> 1463093189.68991804 Hartree integrate/restrict (102.72985s) started
T02 << 1463093190.02734709 Hartree integrate/restrict (103.06728s) stopped
T02 >> 1463093190.02742195 Atomic (2486.08226s) started
T02 >> 1463093190.03003907 XC Correction (0.00980s) started
T02 << 1463093190.03006411 XC Correction (0.00982s) stopped
T02 << 1463093201.29671097 Atomic (2497.35155s) stopped
T02 >> 1463093201.29682493 Communicate (1815.02806s) started
T02 << 1463093210.34613609 Communicate (1824.07737s) stopped
T02 << 1463093210.34617496 Hamiltonian (13428.29248s) stopped
T02 >> 1463093210.34619904 LCAO eigensolver (22712.43981s) started
T02 >> 1463093210.34621096 Potential matrix (482.74501s) started
T02 << 1463093211.78444099 Potential matrix (484.18324s) stopped
T02 >> 1463093211.78452706 DistributedAtomicCorrection (259.73392s) started
T02 << 1463093212.64762306 DistributedAtomicCorrection (260.59701s) stopped
T02 >> 1463093212.64772201 Distribute overlap matrix (2343.50956s) started
T02 >> 1463093212.64774609 blocked summation (1699.00592s) started
T02 << 1463093218.14952707 blocked summation (1704.50770s) stopped
T02 >> 1463093218.15829206 Scalapack redistribute (641.26445s) started
T02 << 1463093219.94568896 Scalapack redistribute (643.05185s) stopped
T02 << 1463093219.94577193 Distribute overlap matrix (2350.80761s) stopped
T02 >> 1463093219.95002007 Blacs Orbital Layouts (18697.95405s) started
T02 >> 1463093219.95836592 General diagonalize (18599.26065s) started
T02 << 1463093273.51526594 General diagonalize (18652.81755s) stopped
T02 >> 1463093273.51531005 Redistribute coefs (1.58176s) started
T02 << 1463093273.51991296 Redistribute coefs (1.58636s) stopped
T02 >> 1463093273.51995206 Send coefs to domains (94.21706s) started
T02 << 1463093273.98134589 Send coefs to domains (94.67845s) stopped
T02 << 1463093273.98166490 Blacs Orbital Layouts (18751.98570s) stopped
T02 >> 1463093273.98170209 Calculate projections (926.88061s) started
T02 << 1463093276.78530002 Calculate projections (929.68421s) stopped
T02 << 1463093276.78547502 LCAO eigensolver (22778.87909s) stopped
T02 << 1463093277.95310092 SCF-cycle (41797.53570s) stopped
T02 >> 1463093282.26593995 Force calculation (5333.73373s) started
T02 >> 1463093282.26599097 LCAO forces (4306.36875s) started
T02 >> 1463093282.26633310 Initial (0.00143s) started
T02 << 1463093282.26634407 Initial (0.00144s) stopped
T02 >> 1463093282.27356410 Get density matrix (2300.36538s) started
T02 << 1463093291.44438505 Get density matrix (2309.53620s) stopped
T02 >> 1463093291.44444108 Potential (603.24322s) started
T02 << 1463093301.15234303 Potential (612.95113s) stopped
T02 >> 1463093301.15239906 Get density matrix (2309.53624s) started
T02 << 1463093328.86207390 Get density matrix (2337.24592s) stopped
T02 >> 1463093328.86213398 Prepare TCI loop (157.07323s) started
T02 >> 1463093328.86263394 Get neighbors (133.82707s) started
T02 << 1463093330.85673404 Get neighbors (135.82117s) stopped
T02 >> 1463093330.85710502 broadcast dH (23.17680s) started
T02 << 1463093331.78632808 broadcast dH (24.10602s) stopped
T02 << 1463093331.78637290 Prepare TCI loop (159.99747s) stopped
T02 >> 1463093331.78876996 Not so complicated loop (399.03112s) started
T02 << 1463093338.12601304 Not so complicated loop (405.36836s) stopped
T02 >> 1463093338.24973893 Complicated loop (837.11523s) started
T02 << 1463093351.51479101 Complicated loop (850.38028s) stopped
T02 >> 1463093351.52475810 Wait for sum (0.00676s) started
T02 << 1463093351.52484393 Wait for sum (0.00685s) stopped
T02 << 1463093351.52485895 LCAO forces (4375.62761s) stopped
T02 << 1463093368.32579207 Force calculation (5419.79358s) stopped
T02 >> 1463093368.34417009 Initialization (8431.79249s) started
T02 << 1463093368.34436488 Initialization (8431.79268s) stopped
T02 >> 1463093368.34475803 Initialization (8431.79270s) started
T02 << 1463093368.34489703 Initialization (8431.79284s) stopped
T02 >> 1463093368.34503508 Initialization (8431.79286s) started
T02 << 1463093368.34517002 Initialization (8431.79299s) stopped
T02 >> 1463093388.71777010 Initialization (8431.79301s) started
T02 >> 1463093388.76646495 Basic WFS set positions (7.88254s) started
T02 >> 1463093388.76648688 Redistribute (0.01790s) started
T02 << 1463093388.76662207 Redistribute (0.01803s) stopped
T02 << 1463093388.91842794 Basic WFS set positions (8.03450s) stopped
T02 >> 1463093388.91847491 Basis functions set positions (137.32207s) started
T02 << 1463093391.27747703 Basis functions set positions (139.68107s) stopped
T02 >> 1463093391.28115511 TCI: Calculate S, T, P (1270.56458s) started
T02 << 1463093412.37032604 TCI: Calculate S, T, P (1291.65375s) stopped
T02 >> 1463093412.37042904 blocked summation (2190.70351s) started
T02 << 1463093456.61319995 blocked summation (2234.94628s) stopped
T02 >> 1463093456.62211394 Scalapack redistribute (316.16074s) started
T02 << 1463093462.17138505 Scalapack redistribute (321.71001s) stopped
T02 >> 1463093462.17243791 blocked summation (2234.94632s) started
T02 << 1463093463.14883208 blocked summation (2235.92272s) stopped
T02 >> 1463093463.15833592 Scalapack redistribute (321.71007s) started
T02 << 1463093463.44445705 Scalapack redistribute (321.99619s) stopped
T02 >> 1463093463.44648910 Redistribute (0.08970s) started
T02 << 1463093463.44726205 Redistribute (0.09047s) stopped
T02 >> 1463093465.20577502 Redistribute (0.09049s) started
T02 << 1463093465.20635605 Redistribute (0.09107s) stopped
T02 >> 1463093465.22059298 LCAO WFS Initialize (4382.65927s) started
T02 >> 1463093465.22065806 Density initialize from wavefunctions (899.76886s) started
T02 >> 1463093465.22596693 Calculate density matrix (618.35222s) started
T02 << 1463093475.11686397 Calculate density matrix (628.24312s) stopped
T02 >> 1463093475.11692190 Construct density (82.96491s) started
T02 << 1463093476.45161009 Construct density (84.29960s) stopped
T02 >> 1463093476.46572709 Symmetrize density (0.00512s) started
T02 << 1463093476.46578193 Symmetrize density (0.00517s) stopped
T02 << 1463093479.62428999 Density initialize from wavefunctions (914.17249s) stopped
T02 >> 1463093479.62449503 Hamiltonian (3481.89360s) started
T02 >> 1463093479.62451196 vbar (1.53288s) started
T02 << 1463093479.63938999 vbar (1.54776s) stopped
T02 >> 1463093479.63948607 XC 3D grid (1746.79634s) started
T02 >> 1463093480.11077499 van der Waals (1690.57014s) started
T02 >> 1463093480.21408606 semilocal (343.49909s) started
T02 << 1463093485.69185710 semilocal (348.97686s) stopped
T02 >> 1463093485.75779605 redistribute (168.46825s) started
T02 << 1463093486.64224505 redistribute (169.35270s) stopped
T02 >> 1463093486.64234805 libvdwxc nonlocal (1167.47962s) started
T02 << 1463093505.23429108 libvdwxc nonlocal (1186.07156s) stopped
T02 >> 1463093505.23436308 redistribute (169.35273s) started
T02 << 1463093507.07092810 redistribute (171.18929s) stopped
T02 << 1463093507.07199907 van der Waals (1717.53136s) stopped
T02 << 1463093507.51181006 XC 3D grid (1774.66867s) stopped
T02 >> 1463093507.51186204 Poisson (651.99280s) started
T02 << 1463093516.99241209 Poisson (661.47335s) stopped
T02 >> 1463093516.99250197 Hartree integrate/restrict (24.04604s) started
T02 << 1463093517.02629209 Hartree integrate/restrict (24.07983s) stopped
T02 >> 1463093517.02638507 Hartree integrate/restrict (24.07989s) started
T02 << 1463093517.37653399 Hartree integrate/restrict (24.43004s) stopped
T02 >> 1463093517.37662196 Atomic (624.11157s) started
T02 >> 1463093517.37982893 XC Correction (0.00244s) started
T02 << 1463093517.37984705 XC Correction (0.00245s) stopped
T02 << 1463093529.17125702 Atomic (635.90620s) stopped
T02 >> 1463093529.17140198 Communicate (433.36950s) started
T02 << 1463093538.98672199 Communicate (443.18482s) stopped
T02 << 1463093538.98678899 Hamiltonian (3541.25589s) stopped
T02 << 1463093538.98680305 LCAO WFS Initialize (4456.42548s) stopped
T02 << 1463093538.99883199 Initialization (8582.07407s) stopped
T02 >> 1463093539.02631688 SCF-cycle (41797.53572s) started
T02 >> 1463093539.02636695 LCAO eigensolver (22778.87910s) started
T02 >> 1463093539.02638006 Potential matrix (484.18329s) started
T02 << 1463093540.45862603 Potential matrix (485.61554s) stopped
T02 >> 1463093540.45871091 DistributedAtomicCorrection (260.59705s) started
T02 << 1463093541.25187707 DistributedAtomicCorrection (261.39022s) stopped
T02 >> 1463093541.25192189 Distribute overlap matrix (2350.80762s) started
T02 >> 1463093541.25196195 blocked summation (1704.50773s) started
T02 << 1463093547.07369995 blocked summation (1710.32947s) stopped
T02 >> 1463093547.08344102 Scalapack redistribute (643.05190s) started
T02 << 1463093548.54336309 Scalapack redistribute (644.51182s) stopped
T02 << 1463093548.54345202 Distribute overlap matrix (2358.09915s) stopped
T02 >> 1463093548.54742408 Blacs Orbital Layouts (18751.98572s) started
T02 >> 1463093548.55526710 General diagonalize (18652.81759s) started
T02 << 1463093606.96982193 General diagonalize (18711.23214s) stopped
T02 >> 1463093606.96987295 Redistribute coefs (1.58639s) started
T02 << 1463093606.97538805 Redistribute coefs (1.59191s) stopped
T02 >> 1463093606.97543502 Send coefs to domains (94.67849s) started
T02 << 1463093607.44631410 Send coefs to domains (95.14937s) stopped
T02 << 1463093607.44660807 Blacs Orbital Layouts (18810.88490s) stopped
T02 >> 1463093607.44664407 Calculate projections (929.68425s) started
T02 << 1463093610.24401307 Calculate projections (932.48162s) stopped
T02 << 1463093610.24425602 LCAO eigensolver (22850.09699s) stopped
T02 >> 1463093611.45398307 Density (5143.01024s) started
T02 >> 1463093611.45399904 Pseudo density (4248.05657s) started
T02 >> 1463093611.45807910 Calculate density matrix (3877.13865s) started
T02 << 1463093625.60477591 Calculate density matrix (3891.28535s) stopped
T02 >> 1463093625.60484505 Construct density (365.40910s) started
T02 << 1463093626.94810104 Construct density (366.75235s) stopped
T02 >> 1463093626.96442699 Symmetrize density (0.02267s) started
T02 << 1463093626.96449709 Symmetrize density (0.02274s) stopped
T02 << 1463093626.96685600 Pseudo density (4263.56943s) stopped
T02 >> 1463093626.96692395 Atomic density matrices (785.25834s) started
T02 << 1463093629.79130101 Atomic density matrices (788.08271s) stopped
T02 >> 1463093629.79134011 Multipole moments (3.12571s) started
T02 << 1463093629.80552411 Multipole moments (3.13990s) stopped
T02 >> 1463093629.80554891 Normalize (1.75001s) started
T02 << 1463093629.81411695 Normalize (1.75858s) stopped
T02 >> 1463093629.81418705 Mix (104.79837s) started
T02 << 1463093630.20083308 Mix (105.18501s) stopped
T02 << 1463093630.20090795 Density (5161.75717s) stopped
T02 >> 1463093630.20093703 Hamiltonian (13428.29249s) started
T02 >> 1463093630.20095396 vbar (6.64320s) started
T02 << 1463093630.22813606 vbar (6.67038s) stopped
T02 >> 1463093630.22822094 XC 3D grid (7579.60702s) started
T02 >> 1463093630.69059491 van der Waals (7333.56686s) started
T02 >> 1463093630.79652405 semilocal (1475.97793s) started
T02 << 1463093636.14906597 semilocal (1481.33047s) stopped
T02 >> 1463093636.21938491 redistribute (748.96396s) started
T02 << 1463093637.22864199 redistribute (749.97322s) stopped
T02 >> 1463093637.22869611 libvdwxc nonlocal (5060.28539s) started
T02 << 1463093656.08193994 libvdwxc nonlocal (5079.13863s) stopped
T02 >> 1463093656.08201504 redistribute (749.97326s) started
T02 << 1463093657.66788697 redistribute (751.55913s) stopped
T02 << 1463093657.66919899 van der Waals (7360.54546s) stopped
T02 << 1463093658.08871889 XC 3D grid (7607.46751s) stopped
T02 >> 1463093658.08876896 Poisson (1417.46966s) started
T02 << 1463093662.48713493 Poisson (1421.86803s) stopped
T02 >> 1463093662.48718691 Hartree integrate/restrict (103.06731s) started
T02 << 1463093662.52529812 Hartree integrate/restrict (103.10542s) stopped
T02 >> 1463093662.52539110 Hartree integrate/restrict (103.10549s) started
T02 << 1463093662.86821508 Hartree integrate/restrict (103.44832s) stopped
T02 >> 1463093662.86833000 Atomic (2497.35158s) started
T02 >> 1463093662.87256503 XC Correction (0.00984s) started
T02 << 1463093662.87260294 XC Correction (0.00988s) stopped
T02 << 1463093674.63038611 Atomic (2509.11363s) stopped
T02 >> 1463093674.63050890 Communicate (1824.07740s) started
T02 << 1463093684.43750906 Communicate (1833.88440s) stopped
T02 << 1463093684.43754101 Hamiltonian (13482.52910s) stopped
T02 >> 1463093684.43756294 LCAO eigensolver (22850.09701s) started
T02 >> 1463093684.43757510 Potential matrix (485.61559s) started
T02 << 1463093685.87348890 Potential matrix (487.05150s) stopped
T02 >> 1463093685.87356210 DistributedAtomicCorrection (261.39025s) started
T02 << 1463093686.66854405 DistributedAtomicCorrection (262.18523s) stopped
T02 >> 1463093686.66864991 Distribute overlap matrix (2358.09917s) started
T02 >> 1463093686.66867399 blocked summation (1710.32950s) started
T02 << 1463093692.52209210 blocked summation (1716.18292s) stopped
T02 >> 1463093692.53232503 Scalapack redistribute (644.51188s) started
T02 << 1463093694.06726289 Scalapack redistribute (646.04682s) stopped
T02 << 1463093694.06733894 Distribute overlap matrix (2365.49785s) stopped
T02 >> 1463093694.07118011 Blacs Orbital Layouts (18810.88492s) started
T02 >> 1463093694.07890701 General diagonalize (18711.23218s) started
T02 << 1463093750.74760389 General diagonalize (18767.90088s) stopped
T02 >> 1463093750.74764991 Redistribute coefs (1.59194s) started
T02 << 1463093750.75199294 Redistribute coefs (1.59629s) stopped
T02 >> 1463093750.75203204 Send coefs to domains (95.14942s) started
T02 << 1463093750.91639304 Send coefs to domains (95.31378s) stopped
T02 << 1463093750.91657209 Blacs Orbital Layouts (18867.73031s) stopped
T02 >> 1463093750.91660190 Calculate projections (932.48168s) started
T02 << 1463093753.71684003 Calculate projections (935.28192s) stopped
T02 << 1463093753.71702099 LCAO eigensolver (22919.37647s) stopped
T02 >> 1463093754.89114809 Density (5161.75718s) started
T02 >> 1463093754.89116192 Pseudo density (4263.56948s) started
T02 >> 1463093754.89424491 Calculate density matrix (3891.28539s) started
T02 << 1463093769.38202405 Calculate density matrix (3905.77317s) stopped
T02 >> 1463093769.38207698 Construct density (366.75241s) started
T02 << 1463093770.71867704 Construct density (368.08901s) stopped
T02 >> 1463093770.73278904 Symmetrize density (0.02276s) started
T02 << 1463093770.73284507 Symmetrize density (0.02282s) stopped
T02 << 1463093770.73480296 Pseudo density (4279.41312s) stopped
T02 >> 1463093770.73485804 Atomic density matrices (788.08274s) started
T02 << 1463093773.66740894 Atomic density matrices (791.01529s) stopped
T02 >> 1463093773.66745305 Multipole moments (3.13991s) started
T02 << 1463093773.68175292 Multipole moments (3.15421s) stopped
T02 >> 1463093773.68177605 Normalize (1.75864s) started
T02 << 1463093773.68764210 Normalize (1.76450s) stopped
T02 >> 1463093773.68768907 Mix (105.18509s) started
T02 << 1463093774.06081200 Mix (105.55821s) stopped
T02 << 1463093774.06087494 Density (5180.92691s) stopped
T02 >> 1463093774.06090403 Hamiltonian (13482.52911s) started
T02 >> 1463093774.06092000 vbar (6.67042s) started
T02 << 1463093774.08537292 vbar (6.69488s) stopped
T02 >> 1463093774.08552694 XC 3D grid (7607.46755s) started
T02 >> 1463093774.53939509 van der Waals (7360.54550s) started
T02 >> 1463093774.64624906 semilocal (1481.33057s) started
T02 << 1463093780.09744501 semilocal (1486.78177s) stopped
T02 >> 1463093780.16486406 redistribute (751.55918s) started
T02 << 1463093781.10479403 redistribute (752.49911s) stopped
T02 >> 1463093781.10493112 libvdwxc nonlocal (5079.13869s) started
T02 << 1463093799.67577100 libvdwxc nonlocal (5097.70953s) stopped
T02 >> 1463093799.67585611 redistribute (752.49914s) started
T02 << 1463093801.29225802 redistribute (754.11555s) stopped
T02 << 1463093801.29352689 van der Waals (7387.29964s) stopped
T02 << 1463093801.71906304 XC 3D grid (7635.10109s) stopped
T02 >> 1463093801.71910906 Poisson (1421.86807s) started
T02 << 1463093806.10283303 Poisson (1426.25179s) stopped
T02 >> 1463093806.10291290 Hartree integrate/restrict (103.44837s) started
T02 << 1463093806.14225793 Hartree integrate/restrict (103.48772s) stopped
T02 >> 1463093806.14232492 Hartree integrate/restrict (103.48776s) started
T02 << 1463093806.46668410 Hartree integrate/restrict (103.81212s) stopped
T02 >> 1463093806.46677303 Atomic (2509.11366s) started
T02 >> 1463093806.46984601 XC Correction (0.00990s) started
T02 << 1463093806.46986508 XC Correction (0.00991s) stopped
T02 << 1463093818.21598196 Atomic (2520.86286s) stopped
T02 >> 1463093818.21611595 Communicate (1833.88442s) started
T02 << 1463093828.04697990 Communicate (1843.71528s) stopped
T02 << 1463093828.04702091 Hamiltonian (13536.51523s) stopped
T02 >> 1463093828.04704690 LCAO eigensolver (22919.37649s) started
T02 >> 1463093828.04706097 Potential matrix (487.05154s) started
T02 << 1463093829.48656702 Potential matrix (488.49105s) stopped
T02 >> 1463093829.48665810 DistributedAtomicCorrection (262.18527s) started
T02 << 1463093830.29775810 DistributedAtomicCorrection (262.99637s) stopped
T02 >> 1463093830.29788995 Distribute overlap matrix (2365.49787s) started
T02 >> 1463093830.29791498 blocked summation (1716.18295s) started
T02 << 1463093836.08145905 blocked summation (1721.96649s) stopped
T02 >> 1463093836.09167004 Scalapack redistribute (646.04686s) started
T02 << 1463093837.64283490 Scalapack redistribute (647.59803s) stopped
T02 << 1463093837.64295411 Distribute overlap matrix (2372.84293s) stopped
T02 >> 1463093837.64753389 Blacs Orbital Layouts (18867.73033s) started
T02 >> 1463093837.65520310 General diagonalize (18767.90092s) started
T02 << 1463093894.64480710 General diagonalize (18824.89052s) stopped
T02 >> 1463093894.64485097 Redistribute coefs (1.59632s) started
T02 << 1463093894.64975595 Redistribute coefs (1.60122s) stopped
T02 >> 1463093894.64979506 Send coefs to domains (95.31381s) started
T02 << 1463093894.75093293 Send coefs to domains (95.41495s) stopped
T02 << 1463093894.75116491 Blacs Orbital Layouts (18924.83396s) stopped
T02 >> 1463093894.75120592 Calculate projections (935.28197s) started
T02 << 1463093897.55154896 Calculate projections (938.08231s) stopped
T02 << 1463093897.55196810 LCAO eigensolver (22988.88141s) stopped
T02 >> 1463093898.75671601 Density (5180.92692s) started
T02 >> 1463093898.75673199 Pseudo density (4279.41317s) started
T02 >> 1463093898.75992799 Calculate density matrix (3905.77320s) started
T02 << 1463093912.90142703 Calculate density matrix (3919.91470s) stopped
T02 >> 1463093912.90148592 Construct density (368.08906s) started
T02 << 1463093914.24277902 Construct density (369.43036s) stopped
T02 >> 1463093914.25688100 Symmetrize density (0.02284s) started
T02 << 1463093914.25695610 Symmetrize density (0.02291s) stopped
T02 << 1463093914.25891995 Pseudo density (4294.91536s) stopped
T02 >> 1463093914.25897288 Atomic density matrices (791.01532s) started
T02 << 1463093917.14811897 Atomic density matrices (793.90447s) stopped
T02 >> 1463093917.14816403 Multipole moments (3.15423s) started
T02 << 1463093917.16220999 Multipole moments (3.16828s) stopped
T02 >> 1463093917.16223407 Normalize (1.76454s) started
T02 << 1463093917.16819596 Normalize (1.77050s) stopped
T02 >> 1463093917.16828489 Mix (105.55827s) started
T02 << 1463093917.60111308 Mix (105.99110s) stopped
T02 << 1463093917.60116792 Density (5199.77137s) stopped
T02 >> 1463093917.60119510 Hamiltonian (13536.51524s) started
T02 >> 1463093917.60121107 vbar (6.69496s) started
T02 << 1463093917.62488699 vbar (6.71864s) stopped
T02 >> 1463093917.62498903 XC 3D grid (7635.10112s) started
T02 >> 1463093918.12362695 van der Waals (7387.29968s) started
T02 >> 1463093918.22431397 semilocal (1486.78181s) started
T02 << 1463093923.69165492 semilocal (1492.24916s) stopped
T02 >> 1463093923.76076388 redistribute (754.11559s) started
T02 << 1463093924.66704607 redistribute (755.02187s) stopped
T02 >> 1463093924.66714692 libvdwxc nonlocal (5097.70959s) started
T02 << 1463093942.86228490 libvdwxc nonlocal (5115.90473s) stopped
T02 >> 1463093942.86235809 redistribute (755.02190s) started
T02 << 1463093944.91052008 redistribute (757.07006s) stopped
T02 << 1463093944.91234803 van der Waals (7414.08840s) stopped
T02 << 1463093945.32841611 XC 3D grid (7662.80455s) stopped
T02 >> 1463093945.32845712 Poisson (1426.25185s) started
T02 << 1463093949.70388889 Poisson (1430.62728s) stopped
T02 >> 1463093949.70398903 Hartree integrate/restrict (103.81216s) started
T02 << 1463093949.73854709 Hartree integrate/restrict (103.84672s) stopped
T02 >> 1463093949.73868799 Hartree integrate/restrict (103.84682s) started
T02 << 1463093950.10563397 Hartree integrate/restrict (104.21377s) stopped
T02 >> 1463093950.10572410 Atomic (2520.86289s) started
T02 >> 1463093950.10888004 XC Correction (0.00993s) started
T02 << 1463093950.10890388 XC Correction (0.00995s) stopped
T02 << 1463093961.63519692 Atomic (2532.39237s) stopped
T02 >> 1463093961.63533902 Communicate (1843.71531s) started
T02 << 1463093971.38039088 Communicate (1853.46036s) stopped
T02 << 1463093971.38043308 Hamiltonian (13590.29448s) stopped
T02 >> 1463093971.38046098 LCAO eigensolver (22988.88143s) started
T02 >> 1463093971.38047409 Potential matrix (488.49110s) started
T02 << 1463093972.81395197 Potential matrix (489.92458s) stopped
T02 >> 1463093972.81405401 DistributedAtomicCorrection (262.99642s) started
T02 << 1463093973.63261509 DistributedAtomicCorrection (263.81498s) stopped
T02 >> 1463093973.63275290 Distribute overlap matrix (2372.84295s) started
T02 >> 1463093973.63278008 blocked summation (1721.96653s) started
T02 << 1463093979.58987403 blocked summation (1727.92363s) stopped
T02 >> 1463093979.60042500 Scalapack redistribute (647.59810s) started
T02 << 1463093981.00922704 Scalapack redistribute (649.00690s) stopped
T02 << 1463093981.00930810 Distribute overlap matrix (2380.21950s) stopped
T02 >> 1463093981.01407409 Blacs Orbital Layouts (18924.83398s) started
T02 >> 1463093981.02207708 General diagonalize (18824.89056s) started
T02 << 1463094039.13514805 General diagonalize (18883.00363s) stopped
T02 >> 1463094039.13519311 Redistribute coefs (1.60125s) started
T02 << 1463094039.14016294 Redistribute coefs (1.60622s) stopped
T02 >> 1463094039.14020109 Send coefs to domains (95.41498s) started
T02 << 1463094039.52298689 Send coefs to domains (95.79777s) stopped
T02 << 1463094039.52333212 Blacs Orbital Layouts (18983.34324s) stopped
T02 >> 1463094039.52337694 Calculate projections (938.08237s) started
T02 << 1463094042.32011294 Calculate projections (940.87911s) stopped
T02 << 1463094042.32052588 LCAO eigensolver (23059.82149s) stopped
T02 >> 1463094043.53071904 Density (5199.77139s) started
T02 >> 1463094043.53073502 Pseudo density (4294.91540s) started
T02 >> 1463094043.53392696 Calculate density matrix (3919.91474s) started
T02 << 1463094057.64385509 Calculate density matrix (3934.02467s) stopped
T02 >> 1463094057.64398003 Construct density (369.43041s) started
T02 << 1463094058.98106194 Construct density (370.76749s) stopped
T02 >> 1463094058.99521995 Symmetrize density (0.02293s) started
T02 << 1463094058.99527502 Symmetrize density (0.02298s) stopped
T02 << 1463094058.99723697 Pseudo density (4310.38190s) stopped
T02 >> 1463094058.99729204 Atomic density matrices (793.90449s) started
T02 << 1463094061.89333797 Atomic density matrices (796.80054s) stopped
T02 >> 1463094061.89338207 Multipole moments (3.16829s) started
T02 << 1463094061.90742993 Multipole moments (3.18234s) stopped
T02 >> 1463094061.90745306 Normalize (1.77056s) started
T02 << 1463094061.91322708 Normalize (1.77634s) stopped
T02 >> 1463094061.91331601 Mix (105.99116s) started
T02 << 1463094062.28505301 Mix (106.36289s) stopped
T02 << 1463094062.28513098 Density (5218.52580s) stopped
T02 >> 1463094062.28516412 Hamiltonian (13590.29449s) started
T02 >> 1463094062.28518105 vbar (6.71870s) started
T02 << 1463094062.30521607 vbar (6.73873s) stopped
T02 >> 1463094062.30531192 XC 3D grid (7662.80458s) started
T02 >> 1463094062.79536295 van der Waals (7414.08848s) started
T02 >> 1463094062.89280105 semilocal (1492.24924s) started
T02 << 1463094068.30224609 semilocal (1497.65869s) stopped
T02 >> 1463094068.38367891 redistribute (757.07011s) started
T02 << 1463094069.37114501 redistribute (758.05757s) stopped
T02 >> 1463094069.37124205 libvdwxc nonlocal (5115.90478s) started
T02 << 1463094087.53582501 libvdwxc nonlocal (5134.06936s) stopped
T02 >> 1463094087.53589702 redistribute (758.05760s) started
T02 << 1463094089.48976588 redistribute (760.01147s) stopped
T02 << 1463094089.49189401 van der Waals (7440.78501s) stopped
T02 << 1463094089.90299797 XC 3D grid (7690.40227s) stopped
T02 >> 1463094089.90303993 Poisson (1430.62736s) started
T02 << 1463094094.27631307 Poisson (1435.00063s) stopped
T02 >> 1463094094.27643704 Hartree integrate/restrict (104.21381s) started
T02 << 1463094094.31774807 Hartree integrate/restrict (104.25512s) stopped
T02 >> 1463094094.31783605 Hartree integrate/restrict (104.25518s) started
T02 << 1463094094.72507095 Hartree integrate/restrict (104.66242s) stopped
T02 >> 1463094094.72516298 Atomic (2532.39240s) started
T02 >> 1463094094.72825503 XC Correction (0.00997s) started
T02 << 1463094094.72827792 XC Correction (0.00999s) stopped
T02 << 1463094105.79250503 Atomic (2543.45974s) stopped
T02 >> 1463094105.79264593 Communicate (1853.46039s) started
T02 << 1463094115.28010607 Communicate (1862.94785s) stopped
T02 << 1463094115.28014803 Hamiltonian (13643.28947s) stopped
T02 >> 1463094115.28017497 LCAO eigensolver (23059.82151s) started
T02 >> 1463094115.28018904 Potential matrix (489.92464s) started
T02 << 1463094116.71757889 Potential matrix (491.36203s) stopped
T02 >> 1463094116.71767092 DistributedAtomicCorrection (263.81502s) started
T02 << 1463094117.52698302 DistributedAtomicCorrection (264.62434s) stopped
T02 >> 1463094117.52710891 Distribute overlap matrix (2380.21951s) started
T02 >> 1463094117.52713609 blocked summation (1727.92366s) started
T02 << 1463094123.42499304 blocked summation (1733.82152s) stopped
T02 >> 1463094123.43450809 Scalapack redistribute (649.00695s) started
T02 << 1463094124.79530311 Scalapack redistribute (650.36774s) stopped
T02 << 1463094124.79541612 Distribute overlap matrix (2387.48782s) stopped
T02 >> 1463094124.80008411 Blacs Orbital Layouts (18983.34326s) started
T02 >> 1463094124.80792093 General diagonalize (18883.00366s) started
T02 << 1463094180.69597507 General diagonalize (18938.89172s) stopped
T02 >> 1463094180.69602704 Redistribute coefs (1.60625s) started
T02 << 1463094180.70096898 Redistribute coefs (1.61119s) stopped
T02 >> 1463094180.70101810 Send coefs to domains (95.79785s) started
T02 << 1463094181.08584905 Send coefs to domains (96.18268s) stopped
T02 << 1463094181.08608603 Blacs Orbital Layouts (19039.62926s) stopped
T02 >> 1463094181.08618808 Calculate projections (940.87915s) started
T02 << 1463094183.88459992 Calculate projections (943.67756s) stopped
T02 << 1463094183.88496399 LCAO eigensolver (23128.42630s) stopped
T02 << 1463094185.13159394 SCF-cycle (42443.64100s) stopped
T02 >> 1463094189.39783692 Force calculation (5419.79361s) started
T02 >> 1463094189.39791107 LCAO forces (4375.62762s) started
T02 >> 1463094189.39827394 Initial (0.00145s) started
T02 << 1463094189.39828491 Initial (0.00146s) stopped
T02 >> 1463094189.40515494 Get density matrix (2337.24595s) started
T02 << 1463094198.57709408 Get density matrix (2346.41789s) stopped
T02 >> 1463094198.57715702 Potential (612.95117s) started
T02 << 1463094208.39306092 Potential (622.76707s) stopped
T02 >> 1463094208.39312696 Get density matrix (2346.41794s) started
T02 << 1463094236.16709208 Get density matrix (2374.19191s) stopped
T02 >> 1463094236.16717505 Prepare TCI loop (159.99986s) started
T02 >> 1463094236.16776991 Get neighbors (135.82122s) started
T02 << 1463094238.44608092 Get neighbors (138.09953s) stopped
T02 >> 1463094238.44640708 broadcast dH (24.10605s) started
T02 << 1463094238.92787695 broadcast dH (24.58752s) stopped
T02 << 1463094238.92792606 Prepare TCI loop (162.76061s) stopped
T02 >> 1463094238.93290591 Not so complicated loop (405.36840s) started
T02 << 1463094245.71008301 Not so complicated loop (412.14557s) stopped
T02 >> 1463094245.86368799 Complicated loop (850.38032s) started
T02 << 1463094259.66802812 Complicated loop (864.18466s) stopped
T02 >> 1463094259.67813802 Wait for sum (0.00686s) started
T02 << 1463094259.67822695 Wait for sum (0.00695s) stopped
T02 << 1463094259.67824101 LCAO forces (4445.90795s) stopped
T02 << 1463094276.66268897 Force calculation (5507.05846s) stopped
T02 >> 1463094276.68281889 Initialization (8582.07409s) started
T02 << 1463094276.68303990 Initialization (8582.07431s) stopped
T02 >> 1463094276.68360710 Initialization (8582.07433s) started
T02 << 1463094276.68375802 Initialization (8582.07448s) stopped
T02 >> 1463094276.68390107 Initialization (8582.07449s) started
T02 << 1463094276.68403792 Initialization (8582.07463s) stopped
T02 >> 1463094297.09112811 Initialization (8582.07465s) started
T02 >> 1463094297.10608792 Basic WFS set positions (8.03453s) started
T02 >> 1463094297.10611296 Redistribute (0.01805s) started
T02 << 1463094297.10625100 Redistribute (0.01818s) stopped
T02 << 1463094297.25773406 Basic WFS set positions (8.18618s) stopped
T02 >> 1463094297.25777793 Basis functions set positions (139.68110s) started
T02 << 1463094299.60881090 Basis functions set positions (142.03213s) stopped
T02 >> 1463094299.61370993 TCI: Calculate S, T, P (1291.65379s) started
T02 << 1463094321.16991997 TCI: Calculate S, T, P (1313.21000s) stopped
T02 >> 1463094321.17004395 blocked summation (2235.92276s) started
T02 << 1463094365.06366801 blocked summation (2279.81638s) stopped
T02 >> 1463094365.07272005 Scalapack redistribute (321.99623s) started
T02 << 1463094368.26616096 Scalapack redistribute (325.18967s) stopped
T02 >> 1463094368.26715207 blocked summation (2279.81643s) started
T02 << 1463094369.41690898 blocked summation (2280.96618s) stopped
T02 >> 1463094369.42603803 Scalapack redistribute (325.18974s) started
T02 << 1463094369.71200991 Scalapack redistribute (325.47571s) stopped
T02 >> 1463094369.71435189 Redistribute (0.09109s) started
T02 << 1463094369.71514893 Redistribute (0.09189s) stopped
T02 >> 1463094371.65592289 Redistribute (0.09190s) started
T02 << 1463094371.65660095 Redistribute (0.09258s) stopped
T02 >> 1463094371.67509103 LCAO WFS Initialize (4456.42549s) started
T02 >> 1463094371.67514491 Density initialize from wavefunctions (914.17252s) started
T02 >> 1463094371.67871594 Calculate density matrix (628.24315s) started
T02 << 1463094381.63497090 Calculate density matrix (638.19941s) stopped
T02 >> 1463094381.63504410 Construct density (84.29965s) started
T02 << 1463094382.97213888 Construct density (85.63674s) stopped
T02 >> 1463094382.98661304 Symmetrize density (0.00519s) started
T02 << 1463094382.98668408 Symmetrize density (0.00526s) stopped
T02 << 1463094386.21160507 Density initialize from wavefunctions (928.70898s) stopped
T02 >> 1463094386.21198606 Hamiltonian (3541.25590s) started
T02 >> 1463094386.21200705 vbar (1.54781s) started
T02 << 1463094386.24565101 vbar (1.58146s) stopped
T02 >> 1463094386.24575710 XC 3D grid (1774.66871s) started
T02 >> 1463094386.69171906 van der Waals (1717.53140s) started
T02 >> 1463094386.79793692 semilocal (348.97690s) started
T02 << 1463094392.26614690 semilocal (354.44511s) stopped
T02 >> 1463094392.33467603 redistribute (171.18934s) started
T02 << 1463094393.23094106 redistribute (172.08561s) stopped
T02 >> 1463094393.23099208 libvdwxc nonlocal (1186.07161s) started
T02 << 1463094411.87306094 libvdwxc nonlocal (1204.71368s) stopped
T02 >> 1463094411.87314010 redistribute (172.08565s) started
T02 << 1463094413.66782999 redistribute (173.88034s) stopped
T02 << 1463094413.66989994 van der Waals (1744.50958s) stopped
T02 << 1463094414.08023810 XC 3D grid (1802.50319s) stopped
T02 >> 1463094414.08028293 Poisson (661.47342s) started
T02 << 1463094423.94005203 Poisson (671.33319s) stopped
T02 >> 1463094423.94012308 Hartree integrate/restrict (24.43007s) started
T02 << 1463094423.98408198 Hartree integrate/restrict (24.47403s) stopped
T02 >> 1463094423.98419094 Hartree integrate/restrict (24.47410s) started
T02 << 1463094424.31589508 Hartree integrate/restrict (24.80580s) stopped
T02 >> 1463094424.31598306 Atomic (635.90623s) started
T02 >> 1463094424.32050991 XC Correction (0.00247s) started
T02 << 1463094424.32053995 XC Correction (0.00250s) stopped
T02 << 1463094436.22487402 Atomic (647.81512s) stopped
T02 >> 1463094436.22508311 Communicate (443.18483s) started
T02 << 1463094446.57204103 Communicate (453.53179s) stopped
T02 << 1463094446.57228494 Hamiltonian (3601.61620s) stopped
T02 << 1463094446.57230210 LCAO WFS Initialize (4531.32270s) stopped
T02 << 1463094446.58537197 Initialization (8731.56890s) stopped
T02 >> 1463094446.61527801 SCF-cycle (42443.64102s) started
T02 >> 1463094446.61533689 LCAO eigensolver (23128.42632s) started
T02 >> 1463094446.61535096 Potential matrix (491.36208s) started
T02 << 1463094448.06803489 Potential matrix (492.81476s) stopped
T02 >> 1463094448.06813598 DistributedAtomicCorrection (264.62438s) started
T02 << 1463094448.90190411 DistributedAtomicCorrection (265.45815s) stopped
T02 >> 1463094448.90195704 Distribute overlap matrix (2387.48784s) started
T02 >> 1463094448.90201712 blocked summation (1733.82156s) started
T02 << 1463094454.42454791 blocked summation (1739.34409s) stopped
T02 >> 1463094454.43392491 Scalapack redistribute (650.36781s) started
T02 << 1463094456.18597603 Scalapack redistribute (652.11986s) stopped
T02 << 1463094456.18604898 Distribute overlap matrix (2394.77193s) stopped
T02 >> 1463094456.19013000 Blacs Orbital Layouts (19039.62934s) started
T02 >> 1463094456.19850802 General diagonalize (18938.89176s) started
T02 << 1463094515.12337494 General diagonalize (18997.81663s) stopped
T02 >> 1463094515.12342596 Redistribute coefs (1.61123s) started
T02 << 1463094515.12845802 Redistribute coefs (1.61626s) stopped
T02 >> 1463094515.12852693 Send coefs to domains (96.18272s) started
T02 << 1463094515.23437309 Send coefs to domains (96.28857s) stopped
T02 << 1463094515.23492908 Blacs Orbital Layouts (19098.67413s) stopped
T02 >> 1463094515.23495889 Calculate projections (943.67763s) started
T02 << 1463094518.02169108 Calculate projections (946.46436s) stopped
T02 << 1463094518.02206302 LCAO eigensolver (23199.83305s) stopped
T02 >> 1463094519.20292997 Density (5218.52582s) started
T02 >> 1463094519.20294809 Pseudo density (4310.38194s) started
T02 >> 1463094519.20517993 Calculate density matrix (3934.02475s) started
T02 << 1463094533.39264798 Calculate density matrix (3948.21222s) stopped
T02 >> 1463094533.39271808 Construct density (370.76754s) started
T02 << 1463094534.73956704 Construct density (372.11439s) stopped
T02 >> 1463094534.75448203 Symmetrize density (0.02300s) started
T02 << 1463094534.75455093 Symmetrize density (0.02307s) stopped
T02 << 1463094534.75643611 Pseudo density (4325.93543s) stopped
T02 >> 1463094534.75650406 Atomic density matrices (796.80056s) started
T02 << 1463094537.66548800 Atomic density matrices (799.70955s) stopped
T02 >> 1463094537.66552806 Multipole moments (3.18236s) started
T02 << 1463094537.68006992 Multipole moments (3.19690s) stopped
T02 >> 1463094537.68009591 Normalize (1.77640s) started
T02 << 1463094537.68588400 Normalize (1.78219s) stopped
T02 >> 1463094537.68597007 Mix (106.36297s) started
T02 << 1463094538.06755304 Mix (106.74455s) stopped
T02 << 1463094538.06761408 Density (5237.39050s) stopped
T02 >> 1463094538.06764507 Hamiltonian (13643.28949s) started
T02 >> 1463094538.06766009 vbar (6.73878s) started
T02 << 1463094538.08774304 vbar (6.75887s) stopped
T02 >> 1463094538.08785200 XC 3D grid (7690.40230s) started
T02 >> 1463094538.58878493 van der Waals (7440.78513s) started
T02 >> 1463094538.69382000 semilocal (1497.65877s) started
T02 << 1463094544.13528800 semilocal (1503.10024s) stopped
T02 >> 1463094544.20467210 redistribute (760.01154s) started
T02 << 1463094545.13583803 redistribute (760.94271s) stopped
T02 >> 1463094545.13588190 libvdwxc nonlocal (5134.06941s) started
T02 << 1463094563.50171494 libvdwxc nonlocal (5152.43525s) stopped
T02 >> 1463094563.50176501 redistribute (760.94274s) started
T02 << 1463094565.26027894 redistribute (762.70125s) stopped
T02 << 1463094565.26179409 van der Waals (7467.45813s) stopped
T02 << 1463094565.68105507 XC 3D grid (7717.99550s) stopped
T02 >> 1463094565.68109798 Poisson (1435.00073s) started
T02 << 1463094570.22232509 Poisson (1439.54196s) stopped
T02 >> 1463094570.22243309 Hartree integrate/restrict (104.66246s) started
T02 << 1463094570.25810790 Hartree integrate/restrict (104.69813s) stopped
T02 >> 1463094570.25825500 Hartree integrate/restrict (104.69824s) started
T02 << 1463094570.61430192 Hartree integrate/restrict (105.05428s) stopped
T02 >> 1463094570.61438608 Atomic (2543.45977s) started
T02 >> 1463094570.61781096 XC Correction (0.01000s) started
T02 << 1463094570.61783099 XC Correction (0.01002s) stopped
T02 << 1463094582.51517010 Atomic (2555.36056s) stopped
T02 >> 1463094582.51529503 Communicate (1862.94788s) started
T02 << 1463094592.78665709 Communicate (1873.21924s) stopped
T02 << 1463094592.78668308 Hamiltonian (13698.00853s) stopped
T02 >> 1463094592.78670311 LCAO eigensolver (23199.83307s) started
T02 >> 1463094592.78671503 Potential matrix (492.81482s) started
T02 << 1463094594.23476100 Potential matrix (494.26286s) stopped
T02 >> 1463094594.23483109 DistributedAtomicCorrection (265.45819s) started
T02 << 1463094595.03020906 DistributedAtomicCorrection (266.25357s) stopped
T02 >> 1463094595.03029704 Distribute overlap matrix (2394.77194s) started
T02 >> 1463094595.03031898 blocked summation (1739.34413s) started
T02 << 1463094600.66397691 blocked summation (1744.97779s) stopped
T02 >> 1463094600.67328811 Scalapack redistribute (652.11991s) started
T02 << 1463094602.37894607 Scalapack redistribute (653.82557s) stopped
T02 << 1463094602.37903094 Distribute overlap matrix (2402.12068s) stopped
T02 >> 1463094602.38342309 Blacs Orbital Layouts (19098.67416s) started
T02 >> 1463094602.39169097 General diagonalize (18997.81667s) started
T02 << 1463094658.85532308 General diagonalize (19054.28030s) stopped
T02 >> 1463094658.85537601 Redistribute coefs (1.61632s) started
T02 << 1463094658.86109996 Redistribute coefs (1.62204s) stopped
T02 >> 1463094658.86115789 Send coefs to domains (96.28863s) started
T02 << 1463094658.96531796 Send coefs to domains (96.39279s) stopped
T02 << 1463094658.96580791 Blacs Orbital Layouts (19155.25654s) stopped
T02 >> 1463094658.96584010 Calculate projections (946.46442s) started
T02 << 1463094661.75587010 Calculate projections (949.25445s) stopped
T02 << 1463094661.75611305 LCAO eigensolver (23268.80248s) stopped
T02 >> 1463094662.97214198 Density (5237.39052s) started
T02 >> 1463094662.97215700 Pseudo density (4325.93548s) started
T02 >> 1463094662.97460794 Calculate density matrix (3948.21227s) started
T02 << 1463094677.09577608 Calculate density matrix (3962.33344s) stopped
T02 >> 1463094677.09584308 Construct density (372.11445s) started
T02 << 1463094678.43928099 Construct density (373.45789s) stopped
T02 >> 1463094678.45379305 Symmetrize density (0.02312s) started
T02 << 1463094678.45385289 Symmetrize density (0.02318s) stopped
T02 << 1463094678.45582795 Pseudo density (4341.41916s) stopped
T02 >> 1463094678.45588708 Atomic density matrices (799.70958s) started
T02 << 1463094681.32165289 Atomic density matrices (802.57534s) stopped
T02 >> 1463094681.32170510 Multipole moments (3.19692s) started
T02 << 1463094681.33821702 Multipole moments (3.21343s) stopped
T02 >> 1463094681.33824205 Normalize (1.78226s) started
T02 << 1463094681.34433007 Normalize (1.78835s) stopped
T02 >> 1463094681.34444094 Mix (106.74461s) started
T02 << 1463094681.69683790 Mix (107.09701s) stopped
T02 << 1463094681.69689202 Density (5256.11527s) stopped
T02 >> 1463094681.69691896 Hamiltonian (13698.00854s) started
T02 >> 1463094681.69693494 vbar (6.75893s) started
T02 << 1463094681.72483802 vbar (6.78683s) stopped
T02 >> 1463094681.72496200 XC 3D grid (7717.99554s) started
T02 >> 1463094682.31748509 van der Waals (7467.45822s) started
T02 >> 1463094682.41308308 semilocal (1503.10030s) started
T02 << 1463094687.71672797 semilocal (1508.40395s) stopped
T02 >> 1463094687.78511190 redistribute (762.70134s) started
T02 << 1463094688.77674794 redistribute (763.69297s) stopped
T02 >> 1463094688.77689290 libvdwxc nonlocal (5152.43529s) started
T02 << 1463094707.54588604 libvdwxc nonlocal (5171.20428s) stopped
T02 >> 1463094707.54597306 redistribute (763.69301s) started
T02 << 1463094709.14259505 redistribute (765.28963s) stopped
T02 << 1463094709.14390397 van der Waals (7494.28464s) stopped
T02 << 1463094709.57350206 XC 3D grid (7745.84408s) stopped
T02 >> 1463094709.57355595 Poisson (1439.54204s) started
T02 << 1463094714.23177600 Poisson (1444.20026s) stopped
T02 >> 1463094714.23186493 Hartree integrate/restrict (105.05432s) started
T02 << 1463094714.27843499 Hartree integrate/restrict (105.10089s) stopped
T02 >> 1463094714.27851105 Hartree integrate/restrict (105.10093s) started
T02 << 1463094714.60670209 Hartree integrate/restrict (105.42912s) stopped
T02 >> 1463094714.60679102 Atomic (2555.36058s) started
T02 >> 1463094714.61001492 XC Correction (0.01004s) started
T02 << 1463094714.61004090 XC Correction (0.01006s) stopped
T02 << 1463094726.50547099 Atomic (2567.25926s) stopped
T02 >> 1463094726.50561500 Communicate (1873.21926s) started
T02 << 1463094736.77983499 Communicate (1883.49348s) stopped
T02 << 1463094736.77987909 Hamiltonian (13753.09150s) stopped
T02 >> 1463094736.77990603 LCAO eigensolver (23268.80250s) started
T02 >> 1463094736.77992010 Potential matrix (494.26290s) started
T02 << 1463094738.22781801 Potential matrix (495.71080s) stopped
T02 >> 1463094738.22792006 DistributedAtomicCorrection (266.25360s) started
T02 << 1463094739.07617593 DistributedAtomicCorrection (267.10186s) stopped
T02 >> 1463094739.07631397 Distribute overlap matrix (2402.12069s) started
T02 >> 1463094739.07633996 blocked summation (1744.97782s) started
T02 << 1463094744.67370296 blocked summation (1750.57518s) stopped
T02 >> 1463094744.68335795 Scalapack redistribute (653.82562s) started
T02 << 1463094746.32728910 Scalapack redistribute (655.46955s) stopped
T02 << 1463094746.32738805 Distribute overlap matrix (2409.37176s) stopped
T02 >> 1463094746.33173299 Blacs Orbital Layouts (19155.25656s) started
T02 >> 1463094746.34006000 General diagonalize (19054.28034s) started
T02 << 1463094804.84075189 General diagonalize (19112.78103s) stopped
T02 >> 1463094804.84080291 Redistribute coefs (1.62209s) started
T02 << 1463094804.84600902 Redistribute coefs (1.62729s) stopped
T02 >> 1463094804.84606194 Send coefs to domains (96.39283s) started
T02 << 1463094805.07018805 Send coefs to domains (96.61696s) stopped
T02 << 1463094805.07064700 Blacs Orbital Layouts (19213.99548s) stopped
T02 >> 1463094805.07069397 Calculate projections (949.25451s) started
T02 << 1463094807.86196804 Calculate projections (952.04579s) stopped
T02 << 1463094807.86220598 LCAO eigensolver (23339.88480s) stopped
T02 >> 1463094809.04748797 Density (5256.11528s) started
T02 >> 1463094809.04750490 Pseudo density (4341.41920s) started
T02 >> 1463094809.04961395 Calculate density matrix (3962.33348s) started
T02 << 1463094823.36288309 Calculate density matrix (3976.64675s) stopped
T02 >> 1463094823.36297393 Construct density (373.45794s) started
T02 << 1463094824.70260096 Construct density (374.79757s) stopped
T02 >> 1463094824.71651101 Symmetrize density (0.02319s) started
T02 << 1463094824.71657896 Symmetrize density (0.02326s) stopped
T02 << 1463094824.71855497 Pseudo density (4357.09025s) stopped
T02 >> 1463094824.71862102 Atomic density matrices (802.57538s) started
T02 << 1463094827.62198901 Atomic density matrices (805.47874s) stopped
T02 >> 1463094827.62203789 Multipole moments (3.21345s) started
T02 << 1463094827.63940406 Multipole moments (3.23081s) stopped
T02 >> 1463094827.63942909 Normalize (1.78843s) started
T02 << 1463094827.64549708 Normalize (1.79450s) stopped
T02 >> 1463094827.64563203 Mix (107.09706s) started
T02 << 1463094828.07615399 Mix (107.52758s) stopped
T02 << 1463094828.07621288 Density (5275.14401s) stopped
T02 >> 1463094828.07624197 Hamiltonian (13753.09151s) started
T02 >> 1463094828.07625699 vbar (6.78690s) started
T02 << 1463094828.09656191 vbar (6.80721s) stopped
T02 >> 1463094828.09668994 XC 3D grid (7745.84412s) started
T02 >> 1463094828.66983199 van der Waals (7494.28468s) started
T02 >> 1463094828.77738190 semilocal (1508.40407s) started
T02 << 1463094834.21368289 semilocal (1513.84037s) stopped
T02 >> 1463094834.28210402 redistribute (765.28968s) started
T02 << 1463094835.22541904 redistribute (766.23299s) stopped
T02 >> 1463094835.22556305 libvdwxc nonlocal (5171.20434s) started
T02 << 1463094854.15685010 libvdwxc nonlocal (5190.13563s) stopped
T02 >> 1463094854.15692210 redistribute (766.23303s) started
T02 << 1463094855.73693895 redistribute (767.81305s) stopped
T02 << 1463094855.73828912 van der Waals (7521.35314s) stopped
T02 << 1463094856.15885901 XC 3D grid (7773.90629s) stopped
T02 >> 1463094856.15890598 Poisson (1444.20033s) started
T02 << 1463094860.58200312 Poisson (1448.62343s) stopped
T02 >> 1463094860.58208704 Hartree integrate/restrict (105.42916s) started
T02 << 1463094860.62350512 Hartree integrate/restrict (105.47058s) stopped
T02 >> 1463094860.62355590 Hartree integrate/restrict (105.47061s) started
T02 << 1463094860.95467210 Hartree integrate/restrict (105.80173s) stopped
T02 >> 1463094860.95477509 Atomic (2567.25929s) started
T02 >> 1463094860.95840192 XC Correction (0.01008s) started
T02 << 1463094860.95842791 XC Correction (0.01010s) stopped
T02 << 1463094872.52888608 Atomic (2578.83340s) stopped
T02 >> 1463094872.52903008 Communicate (1883.49351s) started
T02 << 1463094882.79144406 Communicate (1893.75592s) stopped
T02 << 1463094882.79148889 Hamiltonian (13807.80676s) stopped
T02 >> 1463094882.79151702 LCAO eigensolver (23339.88482s) started
T02 >> 1463094882.79153109 Potential matrix (495.71086s) started
T02 << 1463094884.22121310 Potential matrix (497.14054s) stopped
T02 >> 1463094884.22131300 DistributedAtomicCorrection (267.10190s) started
T02 << 1463094885.05393505 DistributedAtomicCorrection (267.93452s) stopped
T02 >> 1463094885.05406809 Distribute overlap matrix (2409.37178s) started
T02 >> 1463094885.05409288 blocked summation (1750.57522s) started
T02 << 1463094890.60690188 blocked summation (1756.12803s) stopped
T02 >> 1463094890.61590791 Scalapack redistribute (655.46961s) started
T02 << 1463094892.35297990 Scalapack redistribute (657.20668s) stopped
T02 << 1463094892.35310411 Distribute overlap matrix (2416.67081s) stopped
T02 >> 1463094892.35750508 Blacs Orbital Layouts (19213.99550s) started
T02 >> 1463094892.36584711 General diagonalize (19112.78107s) started
T02 << 1463094949.40884089 General diagonalize (19169.82407s) stopped
T02 >> 1463094949.40889192 Redistribute coefs (1.62733s) started
T02 << 1463094949.41412711 Redistribute coefs (1.63257s) stopped
T02 >> 1463094949.41417503 Send coefs to domains (96.61703s) started
T02 << 1463094950.25566792 Send coefs to domains (97.45852s) stopped
T02 << 1463094950.25615001 Blacs Orbital Layouts (19271.89414s) stopped
T02 >> 1463094950.25619888 Calculate projections (952.04589s) started
T02 << 1463094953.04526591 Calculate projections (954.83495s) stopped
T02 << 1463094953.04546809 LCAO eigensolver (23410.13877s) stopped
T02 >> 1463094954.23554897 Density (5275.14402s) started
T02 >> 1463094954.23556709 Pseudo density (4357.09031s) started
T02 >> 1463094954.23777008 Calculate density matrix (3976.64681s) started
T02 << 1463094968.38436794 Calculate density matrix (3990.79341s) stopped
T02 >> 1463094968.38447690 Construct density (374.79764s) started
T02 << 1463094969.72117901 Construct density (376.13434s) stopped
T02 >> 1463094969.73520803 Symmetrize density (0.02328s) started
T02 << 1463094969.73527694 Symmetrize density (0.02335s) stopped
T02 << 1463094969.73728704 Pseudo density (4372.59203s) stopped
T02 >> 1463094969.73735189 Atomic density matrices (805.47877s) started
T02 << 1463094972.62956905 Atomic density matrices (808.37099s) stopped
T02 >> 1463094972.62961888 Multipole moments (3.23083s) started
T02 << 1463094972.64690304 Multipole moments (3.24811s) stopped
T02 >> 1463094972.64692712 Normalize (1.79461s) started
T02 << 1463094972.65270305 Normalize (1.80038s) stopped
T02 >> 1463094972.65276504 Mix (107.52764s) started
T02 << 1463094973.06639504 Mix (107.94127s) stopped
T02 << 1463094973.06645608 Density (5293.97493s) stopped
T02 >> 1463094973.06648397 Hamiltonian (13807.80677s) started
T02 >> 1463094973.06649899 vbar (6.80728s) started
T02 << 1463094973.08601689 vbar (6.82679s) stopped
T02 >> 1463094973.08610296 XC 3D grid (7773.90632s) started
T02 >> 1463094973.63897491 van der Waals (7521.35318s) started
T02 >> 1463094973.75285196 semilocal (1513.84046s) started
T02 << 1463094979.18554401 semilocal (1519.27315s) stopped
T02 >> 1463094979.25483489 redistribute (767.81309s) started
T02 << 1463094980.19295907 redistribute (768.75121s) stopped
T02 >> 1463094980.19310498 libvdwxc nonlocal (5190.13568s) started
T02 << 1463094998.89480901 libvdwxc nonlocal (5208.83738s) stopped
T02 >> 1463094998.89489007 redistribute (768.75125s) started
T02 << 1463095000.55819297 redistribute (770.41455s) stopped
T02 << 1463095000.55961394 van der Waals (7548.27382s) stopped
T02 << 1463095000.98754907 XC 3D grid (7801.80777s) stopped
T02 >> 1463095000.98760009 Poisson (1448.62349s) started
T02 << 1463095005.62485194 Poisson (1453.26074s) stopped
T02 >> 1463095005.62496805 Hartree integrate/restrict (105.80178s) started
T02 << 1463095005.66826797 Hartree integrate/restrict (105.84508s) stopped
T02 >> 1463095005.66840696 Hartree integrate/restrict (105.84517s) started
T02 << 1463095006.00460792 Hartree integrate/restrict (106.18137s) stopped
T02 >> 1463095006.00470400 Atomic (2578.83343s) started
T02 >> 1463095006.00815606 XC Correction (0.01012s) started
T02 << 1463095006.00817800 XC Correction (0.01014s) stopped
T02 << 1463095017.15000200 Atomic (2589.97873s) stopped
T02 >> 1463095017.15014100 Communicate (1893.75596s) started
T02 << 1463095027.01247597 Communicate (1903.61829s) stopped
T02 << 1463095027.01250505 Hamiltonian (13861.75279s) stopped
T02 >> 1463095027.01252794 LCAO eigensolver (23410.13878s) started
T02 >> 1463095027.01254106 Potential matrix (497.14060s) started
T02 << 1463095028.45394397 Potential matrix (498.58200s) stopped
T02 >> 1463095028.45403194 DistributedAtomicCorrection (267.93457s) started
T02 << 1463095029.29174399 DistributedAtomicCorrection (268.77228s) stopped
T02 >> 1463095029.29186201 Distribute overlap matrix (2416.67083s) started
T02 >> 1463095029.29188800 blocked summation (1756.12807s) started
T02 << 1463095034.78806496 blocked summation (1761.62425s) stopped
T02 >> 1463095034.79705095 Scalapack redistribute (657.20676s) started
T02 << 1463095036.55994105 Scalapack redistribute (658.96965s) stopped
T02 << 1463095036.56002998 Distribute overlap matrix (2423.93899s) stopped
T02 >> 1463095036.56431389 Blacs Orbital Layouts (19271.89416s) started
T02 >> 1463095036.57258797 General diagonalize (19169.82411s) started
T02 << 1463095096.51211691 General diagonalize (19229.76364s) stopped
T02 >> 1463095096.51216888 Redistribute coefs (1.63261s) started
T02 << 1463095096.51777291 Redistribute coefs (1.63821s) stopped
T02 >> 1463095096.51782894 Send coefs to domains (97.45860s) started
T02 << 1463095096.61257410 Send coefs to domains (97.55334s) stopped
T02 << 1463095096.61303496 Blacs Orbital Layouts (19331.94288s) stopped
T02 >> 1463095096.61308002 Calculate projections (954.83501s) started
T02 << 1463095099.39866900 Calculate projections (957.62060s) stopped
T02 << 1463095099.39900398 LCAO eigensolver (23482.52526s) stopped
T02 << 1463095100.59911108 SCF-cycle (43097.62486s) stopped
T02 >> 1463095104.93179011 Force calculation (5507.05849s) started
T02 >> 1463095104.93185806 LCAO forces (4445.90797s) started
T02 >> 1463095104.93221402 Initial (0.00147s) started
T02 << 1463095104.93222499 Initial (0.00148s) stopped
T02 >> 1463095104.93917298 Get density matrix (2374.19195s) started
T02 << 1463095114.09819388 Get density matrix (2383.35098s) stopped
T02 >> 1463095114.09826589 Potential (622.76712s) started
T02 << 1463095123.77735496 Potential (632.44621s) stopped
T02 >> 1463095123.77742410 Get density matrix (2383.35103s) started
T02 << 1463095151.54409909 Get density matrix (2411.11771s) stopped
T02 >> 1463095151.54419208 Prepare TCI loop (162.76557s) started
T02 >> 1463095151.54479098 Get neighbors (138.09959s) started
T02 << 1463095153.83141708 Get neighbors (140.38621s) stopped
T02 >> 1463095153.83176708 broadcast dH (24.58755s) started
T02 << 1463095154.30889702 broadcast dH (25.06468s) stopped
T02 << 1463095154.30894709 Prepare TCI loop (165.53033s) stopped
T02 >> 1463095154.30896711 Not so complicated loop (412.14562s) started
T02 << 1463095161.09391689 Not so complicated loop (418.93057s) stopped
T02 >> 1463095161.24514604 Complicated loop (864.18471s) started
T02 << 1463095175.13676596 Complicated loop (878.07632s) stopped
T02 >> 1463095175.14689302 Wait for sum (0.00697s) started
T02 << 1463095175.14699507 Wait for sum (0.00707s) stopped
T02 << 1463095175.14700890 LCAO forces (4516.12312s) stopped
T02 << 1463095192.23438692 Force calculation (5594.36109s) stopped
T02 >> 1463095192.25468707 Initialization (8731.56891s) started
T02 << 1463095192.25488901 Initialization (8731.56912s) stopped
T02 >> 1463095192.25515890 Initialization (8731.56913s) started
T02 << 1463095192.25529790 Initialization (8731.56927s) stopped
T02 >> 1463095192.25543499 Initialization (8731.56929s) started
T02 << 1463095192.25557399 Initialization (8731.56943s) stopped
T02 >> 1463095212.59525108 Initialization (8731.56945s) started
T02 >> 1463095212.74029589 Basic WFS set positions (8.18620s) started
T02 >> 1463095212.74032402 Redistribute (0.01820s) started
T02 << 1463095212.74045706 Redistribute (0.01833s) stopped
T02 << 1463095212.89721799 Basic WFS set positions (8.34313s) stopped
T02 >> 1463095212.89726210 Basis functions set positions (142.03216s) started
T02 << 1463095215.20422506 Basis functions set positions (144.33913s) stopped
T02 >> 1463095215.20835805 TCI: Calculate S, T, P (1313.21004s) started
T02 << 1463095237.21006894 TCI: Calculate S, T, P (1335.21175s) stopped
T02 >> 1463095237.21020293 blocked summation (2280.96622s) started
T02 << 1463095281.12999701 blocked summation (2324.88602s) stopped
T02 >> 1463095281.13931203 Scalapack redistribute (325.47577s) started
T02 << 1463095282.90668297 Scalapack redistribute (327.24314s) stopped
T02 >> 1463095282.90768290 blocked summation (2324.88606s) started
T02 << 1463095283.82570410 blocked summation (2325.80408s) stopped
T02 >> 1463095283.83506203 Scalapack redistribute (327.24321s) started
T02 << 1463095284.12493300 Scalapack redistribute (327.53308s) stopped
T02 >> 1463095284.12705898 Redistribute (0.09260s) started
T02 << 1463095284.12787008 Redistribute (0.09341s) stopped
T02 >> 1463095286.19244099 Redistribute (0.09343s) started
T02 << 1463095286.19315290 Redistribute (0.09414s) stopped
T02 >> 1463095286.21235609 LCAO WFS Initialize (4531.32272s) started
T02 >> 1463095286.21244693 Density initialize from wavefunctions (928.70904s) started
T02 >> 1463095286.21743608 Calculate density matrix (638.19946s) started
T02 << 1463095296.07810497 Calculate density matrix (648.06013s) stopped
T02 >> 1463095296.07820296 Construct density (85.63680s) started
T02 << 1463095297.46496892 Construct density (87.02357s) stopped
T02 >> 1463095297.47873497 Symmetrize density (0.00528s) started
T02 << 1463095297.47880197 Symmetrize density (0.00534s) stopped
T02 << 1463095300.54462409 Density initialize from wavefunctions (943.04122s) stopped
T02 >> 1463095300.54495907 Hamiltonian (3601.61622s) started
T02 >> 1463095300.54497600 vbar (1.58152s) started
T02 << 1463095300.56747508 vbar (1.60402s) stopped
T02 >> 1463095300.56761503 XC 3D grid (1802.50323s) started
T02 >> 1463095301.04182100 van der Waals (1744.50967s) started
T02 >> 1463095301.14718390 semilocal (354.44515s) started
T02 << 1463095306.58801889 semilocal (359.88599s) stopped
T02 >> 1463095306.65662193 redistribute (173.88044s) started
T02 << 1463095307.61917710 redistribute (174.84300s) stopped
T02 >> 1463095307.61923409 libvdwxc nonlocal (1204.71374s) started
T02 << 1463095326.50989795 libvdwxc nonlocal (1223.60440s) stopped
T02 >> 1463095326.50996590 redistribute (174.84304s) started
T02 << 1463095328.12990808 redistribute (176.46299s) stopped
T02 << 1463095328.13104010 van der Waals (1771.59889s) stopped
T02 << 1463095328.55754709 XC 3D grid (1830.49316s) stopped
T02 >> 1463095328.55760002 Poisson (671.33324s) started
T02 << 1463095338.88103509 Poisson (681.65668s) stopped
T02 >> 1463095338.88111806 Hartree integrate/restrict (24.80584s) started
T02 << 1463095338.92196798 Hartree integrate/restrict (24.84669s) stopped
T02 >> 1463095338.92202306 Hartree integrate/restrict (24.84673s) started
T02 << 1463095339.25116205 Hartree integrate/restrict (25.17586s) stopped
T02 >> 1463095339.25125289 Atomic (647.81515s) started
T02 >> 1463095339.25469995 XC Correction (0.00251s) started
T02 << 1463095339.25471807 XC Correction (0.00253s) stopped
T02 << 1463095350.90739107 Atomic (659.47129s) stopped
T02 >> 1463095350.90757298 Communicate (453.53182s) started
T02 << 1463095360.81663108 Communicate (463.44088s) stopped
T02 << 1463095360.81666493 Hamiltonian (3661.88792s) stopped
T02 << 1463095360.81667805 LCAO WFS Initialize (4605.92704s) stopped
T02 << 1463095360.82902598 Initialization (8879.80322s) stopped
T02 >> 1463095360.85662103 SCF-cycle (43097.62488s) started
T02 >> 1463095360.85667300 LCAO eigensolver (23482.52528s) started
T02 >> 1463095360.85668612 Potential matrix (498.58205s) started
T02 << 1463095362.30646110 Potential matrix (500.03183s) stopped
T02 >> 1463095362.30653310 DistributedAtomicCorrection (268.77232s) started
T02 << 1463095363.10075307 DistributedAtomicCorrection (269.56654s) stopped
T02 >> 1463095363.10079908 Distribute overlap matrix (2423.93901s) started
T02 >> 1463095363.10084200 blocked summation (1761.62429s) started
T02 << 1463095368.79189491 blocked summation (1767.31534s) stopped
T02 >> 1463095368.80165100 Scalapack redistribute (658.96970s) started
T02 << 1463095370.53259206 Scalapack redistribute (660.70064s) stopped
T02 << 1463095370.53266096 Distribute overlap matrix (2431.37087s) stopped
T02 >> 1463095370.53722692 Blacs Orbital Layouts (19331.94290s) started
T02 >> 1463095370.54536295 General diagonalize (19229.76368s) started
T02 << 1463095426.57439089 General diagonalize (19285.79271s) stopped
T02 >> 1463095426.57444310 Redistribute coefs (1.63826s) started
T02 << 1463095426.58021092 Redistribute coefs (1.64402s) stopped
T02 >> 1463095426.58026600 Send coefs to domains (97.55343s) started
T02 << 1463095426.69186211 Send coefs to domains (97.66503s) stopped
T02 << 1463095426.69232988 Blacs Orbital Layouts (19388.09801s) stopped
T02 >> 1463095426.69236493 Calculate projections (957.62066s) started
T02 << 1463095429.47882605 Calculate projections (960.40712s) stopped
T02 << 1463095429.47929907 LCAO eigensolver (23551.14791s) stopped
T02 >> 1463095430.69868112 Density (5293.97494s) started
T02 >> 1463095430.69869709 Pseudo density (4372.59208s) started
T02 >> 1463095430.70099211 Calculate density matrix (3990.79349s) started
T02 << 1463095444.83189511 Calculate density matrix (4004.92439s) stopped
T02 >> 1463095444.83196497 Construct density (376.13440s) started
T02 << 1463095446.17216897 Construct density (377.47461s) stopped
T02 >> 1463095446.18627095 Symmetrize density (0.02337s) started
T02 << 1463095446.18633890 Symmetrize density (0.02344s) stopped
T02 << 1463095446.18833709 Pseudo density (4388.08172s) stopped
T02 >> 1463095446.18840289 Atomic density matrices (808.37102s) started
T02 << 1463095449.09041905 Atomic density matrices (811.27303s) stopped
T02 >> 1463095449.09045696 Multipole moments (3.24813s) started
T02 << 1463095449.10461712 Multipole moments (3.26229s) stopped
T02 >> 1463095449.10464096 Normalize (1.80043s) started
T02 << 1463095449.11041594 Normalize (1.80620s) stopped
T02 >> 1463095449.11050892 Mix (107.94133s) started
T02 << 1463095449.43931890 Mix (108.27014s) stopped
T02 << 1463095449.43939209 Density (5312.71565s) stopped
T02 >> 1463095449.43942404 Hamiltonian (13861.75280s) started
T02 >> 1463095449.43944001 vbar (6.82684s) started
T02 << 1463095449.46299911 vbar (6.85040s) stopped
T02 >> 1463095449.46310091 XC 3D grid (7801.80781s) started
T02 >> 1463095449.93939495 van der Waals (7548.27390s) started
T02 >> 1463095450.04552889 semilocal (1519.27324s) started
T02 << 1463095455.41389394 semilocal (1524.64160s) stopped
T02 >> 1463095455.48432493 redistribute (770.41460s) started
T02 << 1463095456.50922608 redistribute (771.43950s) stopped
T02 >> 1463095456.50927591 libvdwxc nonlocal (5208.83744s) started
T02 << 1463095475.22525597 libvdwxc nonlocal (5227.55342s) stopped
T02 >> 1463095475.22533607 redistribute (771.43954s) started
T02 << 1463095476.88670897 redistribute (773.10091s) stopped
T02 << 1463095476.88778496 van der Waals (7575.22229s) stopped
T02 << 1463095477.31398106 XC 3D grid (7829.65869s) stopped
T02 >> 1463095477.31403589 Poisson (1453.26083s) started
T02 << 1463095481.81421399 Poisson (1457.76101s) stopped
T02 >> 1463095481.81431890 Hartree integrate/restrict (106.18141s) started
T02 << 1463095481.85307693 Hartree integrate/restrict (106.22017s) stopped
T02 >> 1463095481.85312796 Hartree integrate/restrict (106.22020s) started
T02 << 1463095482.20053196 Hartree integrate/restrict (106.56761s) stopped
T02 >> 1463095482.20061898 Atomic (2589.97875s) started
T02 >> 1463095482.20330811 XC Correction (0.01016s) started
T02 << 1463095482.20332909 XC Correction (0.01018s) stopped
T02 << 1463095493.82169199 Atomic (2601.59983s) stopped
T02 >> 1463095493.82181406 Communicate (1903.61831s) started
T02 << 1463095503.63577795 Communicate (1913.43227s) stopped
T02 << 1463095503.63580489 Hamiltonian (13915.94918s) stopped
T02 >> 1463095503.63582611 LCAO eigensolver (23551.14796s) started
T02 >> 1463095503.63583803 Potential matrix (500.03187s) started
T02 << 1463095505.08835196 Potential matrix (501.48439s) stopped
T02 >> 1463095505.08842206 DistributedAtomicCorrection (269.56658s) started
T02 << 1463095505.87871003 DistributedAtomicCorrection (270.35687s) stopped
T02 >> 1463095505.87880707 Distribute overlap matrix (2431.37088s) started
T02 >> 1463095505.87882996 blocked summation (1767.31537s) started
T02 << 1463095511.51018095 blocked summation (1772.94672s) stopped
T02 >> 1463095511.51946306 Scalapack redistribute (660.70069s) started
T02 << 1463095513.31880307 Scalapack redistribute (662.50003s) stopped
T02 << 1463095513.31890106 Distribute overlap matrix (2438.81098s) stopped
T02 >> 1463095513.32390308 Blacs Orbital Layouts (19388.09803s) started
T02 >> 1463095513.33206797 General diagonalize (19285.79275s) started
T02 << 1463095569.05379391 General diagonalize (19341.51447s) stopped
T02 >> 1463095569.05384398 Redistribute coefs (1.64407s) started
T02 << 1463095569.05938292 Redistribute coefs (1.64961s) stopped
T02 >> 1463095569.05943203 Send coefs to domains (97.66507s) started
T02 << 1463095570.19543099 Send coefs to domains (98.80107s) stopped
T02 << 1463095570.19589996 Blacs Orbital Layouts (19444.97002s) stopped
T02 >> 1463095570.19593096 Calculate projections (960.40718s) started
T02 << 1463095572.98272491 Calculate projections (963.19398s) stopped
T02 << 1463095572.98296404 LCAO eigensolver (23620.49509s) stopped
T02 >> 1463095574.20125294 Density (5312.71567s) started
T02 >> 1463095574.20126891 Pseudo density (4388.08177s) started
T02 >> 1463095574.20341706 Calculate density matrix (4004.92444s) started
T02 << 1463095588.28147006 Calculate density matrix (4019.00249s) stopped
T02 >> 1463095588.28153610 Construct density (377.47467s) started
T02 << 1463095589.62347698 Construct density (378.81661s) stopped
T02 >> 1463095589.63771391 Symmetrize density (0.02346s) started
T02 << 1463095589.63778496 Symmetrize density (0.02353s) stopped
T02 << 1463095589.63976908 Pseudo density (4403.52027s) stopped
T02 >> 1463095589.63983607 Atomic density matrices (811.27306s) started
T02 << 1463095592.52820802 Atomic density matrices (814.16144s) stopped
T02 >> 1463095592.52825809 Multipole moments (3.26231s) started
T02 << 1463095592.54247594 Multipole moments (3.27653s) stopped
T02 >> 1463095592.54250097 Normalize (1.80627s) started
T02 << 1463095592.54824710 Normalize (1.81202s) stopped
T02 >> 1463095592.54834890 Mix (108.27021s) started
T02 << 1463095592.99382710 Mix (108.71569s) stopped
T02 << 1463095592.99387503 Density (5331.50829s) stopped
T02 >> 1463095592.99390101 Hamiltonian (13915.94919s) started
T02 >> 1463095592.99391603 vbar (6.85046s) started
T02 << 1463095593.03213596 vbar (6.88868s) stopped
T02 >> 1463095593.03225207 XC 3D grid (7829.65873s) started
T02 >> 1463095593.52563000 van der Waals (7575.22233s) started
T02 >> 1463095593.62565708 semilocal (1524.64170s) started
T02 << 1463095598.94632411 semilocal (1529.96237s) stopped
T02 >> 1463095599.02195191 redistribute (773.10096s) started
T02 << 1463095600.12947607 redistribute (774.20848s) stopped
T02 >> 1463095600.12961888 libvdwxc nonlocal (5227.55348s) started
T02 << 1463095619.03392005 libvdwxc nonlocal (5246.45778s) stopped
T02 >> 1463095619.03398705 redistribute (774.20852s) started
T02 << 1463095620.67323494 redistribute (775.84777s) stopped
T02 << 1463095620.67478299 van der Waals (7602.37148s) stopped
T02 << 1463095621.10559297 XC 3D grid (7857.73207s) stopped
T02 >> 1463095621.10563993 Poisson (1457.76108s) started
T02 << 1463095625.56839800 Poisson (1462.22384s) stopped
T02 >> 1463095625.56849098 Hartree integrate/restrict (106.56764s) started
T02 << 1463095625.61570096 Hartree integrate/restrict (106.61485s) stopped
T02 >> 1463095625.61575389 Hartree integrate/restrict (106.61488s) started
T02 << 1463095625.95919991 Hartree integrate/restrict (106.95833s) stopped
T02 >> 1463095625.95929408 Atomic (2601.59985s) started
T02 >> 1463095625.96259904 XC Correction (0.01019s) started
T02 << 1463095625.96262693 XC Correction (0.01022s) stopped
T02 << 1463095637.58932996 Atomic (2613.22989s) stopped
T02 >> 1463095637.58946395 Communicate (1913.43229s) started
T02 << 1463095647.45002103 Communicate (1923.29285s) stopped
T02 << 1463095647.45006204 Hamiltonian (13970.40535s) stopped
T02 >> 1463095647.45008802 LCAO eigensolver (23620.49511s) started
T02 >> 1463095647.45010090 Potential matrix (501.48443s) started
T02 << 1463095648.90328407 Potential matrix (502.93761s) stopped
T02 >> 1463095648.90337205 DistributedAtomicCorrection (270.35690s) started
T02 << 1463095649.72651911 DistributedAtomicCorrection (271.18005s) stopped
T02 >> 1463095649.72665501 Distribute overlap matrix (2438.81099s) started
T02 >> 1463095649.72668505 blocked summation (1772.94675s) started
T02 << 1463095655.28510189 blocked summation (1778.50517s) stopped
T02 >> 1463095655.29467607 Scalapack redistribute (662.50009s) started
T02 << 1463095657.00509810 Scalapack redistribute (664.21051s) stopped
T02 << 1463095657.00519395 Distribute overlap matrix (2446.08953s) stopped
T02 >> 1463095657.00965405 Blacs Orbital Layouts (19444.97004s) started
T02 >> 1463095657.01806998 General diagonalize (19341.51452s) started
T02 << 1463095715.00607491 General diagonalize (19399.50252s) stopped
T02 >> 1463095715.00612807 Redistribute coefs (1.64965s) started
T02 << 1463095715.01154304 Redistribute coefs (1.65506s) stopped
T02 >> 1463095715.01159191 Send coefs to domains (98.80112s) started
T02 << 1463095716.17742300 Send coefs to domains (99.96695s) stopped
T02 << 1463095716.17786193 Blacs Orbital Layouts (19504.13825s) stopped
T02 >> 1463095716.17790389 Calculate projections (963.19404s) started
T02 << 1463095718.96478391 Calculate projections (965.98092s) stopped
T02 << 1463095718.96498489 LCAO eigensolver (23692.01001s) stopped
T02 >> 1463095720.18420196 Density (5331.50830s) started
T02 >> 1463095720.18421793 Pseudo density (4403.52032s) started
T02 >> 1463095720.18641806 Calculate density matrix (4019.00254s) started
T02 << 1463095734.38631701 Calculate density matrix (4033.20244s) stopped
T02 >> 1463095734.38638306 Construct density (378.81667s) started
T02 << 1463095735.73224998 Construct density (380.16254s) stopped
T02 >> 1463095735.74665594 Symmetrize density (0.02355s) started
T02 << 1463095735.74672389 Symmetrize density (0.02362s) stopped
T02 << 1463095735.74868298 Pseudo density (4419.08479s) stopped
T02 >> 1463095735.74874806 Atomic density matrices (814.16147s) started
T02 << 1463095738.52025008 Atomic density matrices (816.93297s) stopped
T02 >> 1463095738.52029991 Multipole moments (3.27654s) started
T02 << 1463095738.53455901 Multipole moments (3.29080s) stopped
T02 >> 1463095738.53458309 Normalize (1.81210s) started
T02 << 1463095738.54036188 Normalize (1.81788s) stopped
T02 >> 1463095738.54046106 Mix (108.71574s) started
T02 << 1463095739.04999900 Mix (109.22527s) stopped
T02 << 1463095739.05007696 Density (5350.37418s) stopped
T02 >> 1463095739.05011201 Hamiltonian (13970.40537s) started
T02 >> 1463095739.05012894 vbar (6.88875s) started
T02 << 1463095739.08881807 vbar (6.92744s) stopped
T02 >> 1463095739.08891797 XC 3D grid (7857.73211s) started
T02 >> 1463095739.47786808 van der Waals (7602.37154s) started
T02 >> 1463095739.58303595 semilocal (1529.96251s) started
T02 << 1463095744.96408701 semilocal (1535.34356s) stopped
T02 >> 1463095745.03170490 redistribute (775.84781s) started
T02 << 1463095746.06460690 redistribute (776.88072s) stopped
T02 >> 1463095746.06471801 libvdwxc nonlocal (5246.45783s) started
T02 << 1463095764.61350703 libvdwxc nonlocal (5265.00662s) stopped
T02 >> 1463095764.61357689 redistribute (776.88075s) started
T02 << 1463095766.65029597 redistribute (778.91747s) stopped
T02 << 1463095766.65153003 van der Waals (7629.54520s) stopped
T02 << 1463095767.08420801 XC 3D grid (7885.72740s) stopped
T02 >> 1463095767.08425593 Poisson (1462.22391s) started
T02 << 1463095771.53297091 Poisson (1466.67263s) stopped
T02 >> 1463095771.53306198 Hartree integrate/restrict (106.95837s) started
T02 << 1463095771.57662296 Hartree integrate/restrict (107.00193s) stopped
T02 >> 1463095771.57670212 Hartree integrate/restrict (107.00198s) started
T02 << 1463095771.94700289 Hartree integrate/restrict (107.37228s) stopped
T02 >> 1463095771.94709492 Atomic (2613.22991s) started
T02 >> 1463095771.95022702 XC Correction (0.01023s) started
T02 << 1463095771.95025301 XC Correction (0.01026s) stopped
T02 << 1463095783.21813989 Atomic (2624.50096s) stopped
T02 >> 1463095783.21825695 Communicate (1923.29288s) started
T02 << 1463095793.36325908 Communicate (1933.43788s) stopped
T02 << 1463095793.36328912 Hamiltonian (14024.71854s) stopped
T02 >> 1463095793.36331105 LCAO eigensolver (23692.01003s) started
T02 >> 1463095793.36332297 Potential matrix (502.93766s) started
T02 << 1463095794.80776906 Potential matrix (504.38211s) stopped
T02 >> 1463095794.80785394 DistributedAtomicCorrection (271.18009s) started
T02 << 1463095795.60253000 DistributedAtomicCorrection (271.97477s) stopped
T02 >> 1463095795.60263610 Distribute overlap matrix (2446.08954s) started
T02 >> 1463095795.60265994 blocked summation (1778.50521s) started
T02 << 1463095801.25233102 blocked summation (1784.15488s) stopped
T02 >> 1463095801.26238704 Scalapack redistribute (664.21057s) started
T02 << 1463095803.01926494 Scalapack redistribute (665.96745s) stopped
T02 << 1463095803.01937389 Distribute overlap matrix (2453.50628s) stopped
T02 >> 1463095803.02437997 Blacs Orbital Layouts (19504.13827s) started
T02 >> 1463095803.03311992 General diagonalize (19399.50256s) started
T02 << 1463095858.66479993 General diagonalize (19455.13424s) stopped
T02 >> 1463095858.66484189 Redistribute coefs (1.65510s) started
T02 << 1463095858.66966391 Redistribute coefs (1.65992s) stopped
T02 >> 1463095858.66970301 Send coefs to domains (99.96700s) started
T02 << 1463095859.21713710 Send coefs to domains (100.51444s) stopped
T02 << 1463095859.21752310 Blacs Orbital Layouts (19560.33141s) stopped
T02 >> 1463095859.21756196 Calculate projections (965.98098s) started
T02 << 1463095862.02207899 Calculate projections (968.78549s) stopped
T02 << 1463095862.02242494 LCAO eigensolver (23760.66914s) stopped
T02 >> 1463095863.19176292 Density (5350.37419s) started
T02 >> 1463095863.19177890 Pseudo density (4419.08484s) started
T02 >> 1463095863.19446492 Calculate density matrix (4033.20248s) started
T02 << 1463095877.33421803 Calculate density matrix (4047.34224s) stopped
T02 >> 1463095877.33427191 Construct density (380.16259s) started
T02 << 1463095878.67282009 Construct density (381.50114s) stopped
T02 >> 1463095878.68922997 Symmetrize density (0.02363s) started
T02 << 1463095878.68928599 Symmetrize density (0.02369s) stopped
T02 << 1463095878.69154692 Pseudo density (4434.58461s) stopped
T02 >> 1463095878.69160199 Atomic density matrices (816.93300s) started
T02 << 1463095881.56597090 Atomic density matrices (819.80737s) stopped
T02 >> 1463095881.56601405 Multipole moments (3.29082s) started
T02 << 1463095881.58104110 Multipole moments (3.30584s) stopped
T02 >> 1463095881.58106494 Normalize (1.81796s) started
T02 << 1463095881.58721495 Normalize (1.82411s) stopped
T02 >> 1463095881.58725810 Mix (109.22535s) started
T02 << 1463095882.13796592 Mix (109.77606s) stopped
T02 << 1463095882.13802791 Density (5369.32046s) stopped
T02 >> 1463095882.13805509 Hamiltonian (14024.71856s) started
T02 >> 1463095882.13807011 vbar (6.92750s) started
T02 << 1463095882.16642499 vbar (6.95585s) stopped
T02 >> 1463095882.16653991 XC 3D grid (7885.72743s) started
T02 >> 1463095882.58416510 van der Waals (7629.54523s) started
T02 >> 1463095882.69311500 semilocal (1535.34362s) started
T02 << 1463095888.04200292 semilocal (1540.69250s) stopped
T02 >> 1463095888.11124206 redistribute (778.91753s) started
T02 << 1463095889.11604500 redistribute (779.92234s) stopped
T02 >> 1463095889.11618900 libvdwxc nonlocal (5265.00667s) started
T02 << 1463095908.03497696 libvdwxc nonlocal (5283.92546s) stopped
T02 >> 1463095908.03506303 redistribute (779.92238s) started
T02 << 1463095909.94580007 redistribute (781.83311s) stopped
T02 << 1463095909.94797802 van der Waals (7656.90904s) stopped
T02 << 1463095910.37546897 XC 3D grid (7913.93636s) stopped
T02 >> 1463095910.37552094 Poisson (1466.67269s) started
T02 << 1463095914.91809297 Poisson (1471.21527s) stopped
T02 >> 1463095914.91818810 Hartree integrate/restrict (107.37233s) started
T02 << 1463095914.96953702 Hartree integrate/restrict (107.42368s) stopped
T02 >> 1463095914.96968198 Hartree integrate/restrict (107.42378s) started
T02 << 1463095915.30603790 Hartree integrate/restrict (107.76014s) stopped
T02 >> 1463095915.30612612 Atomic (2624.50098s) started
T02 >> 1463095915.30940890 XC Correction (0.01027s) started
T02 << 1463095915.30943394 XC Correction (0.01030s) stopped
T02 << 1463095926.14346290 Atomic (2635.33832s) stopped
T02 >> 1463095926.14359808 Communicate (1933.43790s) started
T02 << 1463095936.14659095 Communicate (1943.44089s) stopped
T02 << 1463095936.14663410 Hamiltonian (14078.72714s) stopped
T02 >> 1463095936.14666510 LCAO eigensolver (23760.66916s) started
T02 >> 1463095936.14667892 Potential matrix (504.38215s) started
T02 << 1463095937.59906793 Potential matrix (505.83454s) stopped
T02 >> 1463095937.59916806 DistributedAtomicCorrection (271.97481s) started
T02 << 1463095938.43798995 DistributedAtomicCorrection (272.81363s) stopped
T02 >> 1463095938.43812299 Distribute overlap matrix (2453.50629s) started
T02 >> 1463095938.43814802 blocked summation (1784.15491s) started
T02 << 1463095944.08321810 blocked summation (1789.79998s) stopped
T02 >> 1463095944.09235406 Scalapack redistribute (665.96751s) started
T02 << 1463095945.71368790 Scalapack redistribute (667.58885s) stopped
T02 << 1463095945.71379805 Distribute overlap matrix (2460.78197s) stopped
T02 >> 1463095945.71846795 Blacs Orbital Layouts (19560.33144s) started
T02 >> 1463095945.72683311 General diagonalize (19455.13428s) started
T02 << 1463096003.22314596 General diagonalize (19512.63059s) stopped
T02 >> 1463096003.22319698 Redistribute coefs (1.65995s) started
T02 << 1463096003.22864008 Redistribute coefs (1.66539s) stopped
T02 >> 1463096003.22870493 Send coefs to domains (100.51448s) started
T02 << 1463096004.21652794 Send coefs to domains (101.50230s) stopped
T02 << 1463096004.21692610 Blacs Orbital Layouts (19618.82989s) stopped
T02 >> 1463096004.21697092 Calculate projections (968.78555s) started
T02 << 1463096007.02353811 Calculate projections (971.59211s) stopped
T02 << 1463096007.02394390 LCAO eigensolver (23831.54644s) stopped
T02 << 1463096008.19602990 SCF-cycle (43744.96429s) stopped
T02 >> 1463096012.49812007 Force calculation (5594.36112s) started
T02 >> 1463096012.49817109 LCAO forces (4516.12313s) started
T02 >> 1463096012.49851203 Initial (0.00150s) started
T02 << 1463096012.49852300 Initial (0.00151s) stopped
T02 >> 1463096012.50568604 Get density matrix (2411.11777s) started
T02 << 1463096021.68041611 Get density matrix (2420.29250s) stopped
T02 >> 1463096021.68045902 Potential (632.44626s) started
T02 << 1463096031.45774794 Potential (642.22355s) stopped
T02 >> 1463096031.45781493 Get density matrix (2420.29253s) started
T02 << 1463096059.27729797 Get density matrix (2448.11201s) stopped
T02 >> 1463096059.27735591 Prepare TCI loop (165.53034s) started
T02 >> 1463096059.27785110 Get neighbors (140.38627s) started
T02 << 1463096061.34798408 Get neighbors (142.45641s) stopped
T02 >> 1463096061.34847593 broadcast dH (25.06471s) started
T02 << 1463096062.16061211 broadcast dH (25.87685s) stopped
T02 << 1463096062.16066003 Prepare TCI loop (168.41364s) stopped
T02 >> 1463096062.16067910 Not so complicated loop (418.93061s) started
T02 << 1463096068.41322494 Not so complicated loop (425.18315s) stopped
T02 >> 1463096068.53560090 Complicated loop (878.07637s) started
T02 << 1463096081.76434708 Complicated loop (891.30512s) stopped
T02 >> 1463096081.78014803 Wait for sum (0.00708s) started
T02 << 1463096081.78024101 Wait for sum (0.00718s) stopped
T02 << 1463096081.78025699 LCAO forces (4585.40522s) stopped
T02 << 1463096099.89286208 Force calculation (5681.75586s) stopped
T02 >> 1463096099.91099596 Initialization (8879.80324s) started
T02 << 1463096099.91118193 Initialization (8879.80343s) stopped
T02 >> 1463096099.91143608 Initialization (8879.80344s) started
T02 << 1463096099.91157389 Initialization (8879.80358s) stopped
T02 >> 1463096099.91171598 Initialization (8879.80360s) started
T02 << 1463096099.91185403 Initialization (8879.80373s) stopped
T02 >> 1463096120.28020597 Initialization (8879.80375s) started
T02 >> 1463096120.34147000 Basic WFS set positions (8.34315s) started
T02 >> 1463096120.34149504 Redistribute (0.01835s) started
T02 << 1463096120.34162998 Redistribute (0.01848s) stopped
T02 << 1463096120.49761510 Basic WFS set positions (8.49930s) stopped
T02 >> 1463096120.49766707 Basis functions set positions (144.33916s) started
T02 << 1463096122.84700394 Basis functions set positions (146.68850s) stopped
T02 >> 1463096122.85137892 TCI: Calculate S, T, P (1335.21179s) started
T02 << 1463096144.18654490 TCI: Calculate S, T, P (1356.54695s) stopped
T02 >> 1463096144.18666196 blocked summation (2325.80412s) started
T02 << 1463096188.15411401 blocked summation (2369.77157s) stopped
T02 >> 1463096188.16404104 Scalapack redistribute (327.53314s) started
T02 << 1463096193.43628693 Scalapack redistribute (332.80539s) stopped
T02 >> 1463096193.43731999 blocked summation (2369.77160s) started
T02 << 1463096194.47443390 blocked summation (2370.80872s) stopped
T02 >> 1463096194.48403502 Scalapack redistribute (332.80542s) started
T02 << 1463096194.78873396 Scalapack redistribute (333.11012s) stopped
T02 >> 1463096194.79088712 Redistribute (0.09416s) started
T02 << 1463096194.79164910 Redistribute (0.09492s) stopped
T02 >> 1463096196.55444503 Redistribute (0.09494s) started
T02 << 1463096196.55504107 Redistribute (0.09554s) stopped
T02 >> 1463096196.56889892 LCAO WFS Initialize (4605.92706s) started
T02 >> 1463096196.56896996 Density initialize from wavefunctions (943.04127s) started
T02 >> 1463096196.57635307 Calculate density matrix (648.06020s) started
T02 << 1463096206.47141194 Calculate density matrix (657.95526s) stopped
T02 >> 1463096206.47147107 Construct density (87.02363s) started
T02 << 1463096207.82104707 Construct density (88.37321s) stopped
T02 >> 1463096207.83507800 Symmetrize density (0.00536s) started
T02 << 1463096207.83513188 Symmetrize density (0.00541s) stopped
T02 << 1463096211.05651593 Density initialize from wavefunctions (957.52882s) stopped
T02 >> 1463096211.05672097 Hamiltonian (3661.88794s) started
T02 >> 1463096211.05673909 vbar (1.60409s) started
T02 << 1463096211.08200097 vbar (1.62936s) stopped
T02 >> 1463096211.08215594 XC 3D grid (1830.49320s) started
T02 >> 1463096211.53356194 van der Waals (1771.59894s) started
T02 >> 1463096211.63954592 semilocal (359.88609s) started
T02 << 1463096217.12474895 semilocal (365.37129s) stopped
T02 >> 1463096217.19483304 redistribute (176.46303s) started
T02 << 1463096218.11822295 redistribute (177.38642s) stopped
T02 >> 1463096218.11826706 libvdwxc nonlocal (1223.60446s) started
T02 << 1463096236.71526289 libvdwxc nonlocal (1242.20145s) stopped
T02 >> 1463096236.71533203 redistribute (177.38645s) started
T02 << 1463096238.58456993 redistribute (179.25569s) stopped
T02 << 1463096238.58600903 van der Waals (1798.65139s) stopped
T02 << 1463096239.01382995 XC 3D grid (1858.42487s) stopped
T02 >> 1463096239.01388693 Poisson (681.65674s) started
T02 << 1463096248.65518594 Poisson (691.29804s) stopped
T02 >> 1463096248.65529609 Hartree integrate/restrict (25.17591s) started
T02 << 1463096248.69415593 Hartree integrate/restrict (25.21477s) stopped
T02 >> 1463096248.69421792 Hartree integrate/restrict (25.21481s) started
T02 << 1463096249.03244305 Hartree integrate/restrict (25.55303s) stopped
T02 >> 1463096249.03252697 Atomic (659.47131s) started
T02 >> 1463096249.03652811 XC Correction (0.00254s) started
T02 << 1463096249.03654695 XC Correction (0.00256s) stopped
T02 << 1463096260.41859388 Atomic (670.85738s) stopped
T02 >> 1463096260.41878700 Communicate (463.44090s) started
T02 << 1463096270.60370708 Communicate (473.62582s) stopped
T02 << 1463096270.60374403 Hamiltonian (3721.43496s) stopped
T02 << 1463096270.60375690 LCAO WFS Initialize (4679.96192s) stopped
T02 << 1463096270.61609101 Initialization (9030.13964s) stopped
T02 >> 1463096270.64364696 SCF-cycle (43744.96431s) started
T02 >> 1463096270.64369702 LCAO eigensolver (23831.54646s) started
T02 >> 1463096270.64370990 Potential matrix (505.83460s) started
T02 << 1463096272.07696795 Potential matrix (507.26786s) stopped
T02 >> 1463096272.07704711 DistributedAtomicCorrection (272.81367s) started
T02 << 1463096272.86941695 DistributedAtomicCorrection (273.60604s) stopped
T02 >> 1463096272.86946201 Distribute overlap matrix (2460.78198s) started
T02 >> 1463096272.86950707 blocked summation (1789.80002s) started
T02 << 1463096278.48872900 blocked summation (1795.41924s) stopped
T02 >> 1463096278.49853206 Scalapack redistribute (667.58891s) started
T02 << 1463096280.28172898 Scalapack redistribute (669.37211s) stopped
T02 << 1463096280.28183293 Distribute overlap matrix (2468.19435s) stopped
T02 >> 1463096280.28592896 Blacs Orbital Layouts (19618.82991s) started
T02 >> 1463096280.29420400 General diagonalize (19512.63063s) started
T02 << 1463096334.55077100 General diagonalize (19566.88720s) stopped
T02 >> 1463096334.55083704 Redistribute coefs (1.66544s) started
T02 << 1463096334.55545211 Redistribute coefs (1.67006s) stopped
T02 >> 1463096334.55549002 Send coefs to domains (101.50235s) started
T02 << 1463096336.14400506 Send coefs to domains (103.09086s) stopped
T02 << 1463096336.14437890 Blacs Orbital Layouts (19674.68836s) stopped
T02 >> 1463096336.14441109 Calculate projections (971.59216s) started
T02 << 1463096338.94142389 Calculate projections (974.38918s) stopped
T02 << 1463096338.94177389 LCAO eigensolver (23899.84454s) stopped
T02 >> 1463096340.05347300 Density (5369.32047s) started
T02 >> 1463096340.05348802 Pseudo density (4434.58465s) started
T02 >> 1463096340.05581808 Calculate density matrix (4047.34228s) started
T02 << 1463096354.29561496 Calculate density matrix (4061.58208s) stopped
T02 >> 1463096354.29566789 Construct density (381.50119s) started
T02 << 1463096355.64378595 Construct density (382.84931s) stopped
T02 >> 1463096355.65798497 Symmetrize density (0.02371s) started
T02 << 1463096355.65804100 Symmetrize density (0.02376s) stopped
T02 << 1463096355.65990305 Pseudo density (4450.19107s) stopped
T02 >> 1463096355.65996099 Atomic density matrices (819.80739s) started
T02 << 1463096358.56538296 Atomic density matrices (822.71281s) stopped
T02 >> 1463096358.56541610 Multipole moments (3.30586s) started
T02 << 1463096358.57938194 Multipole moments (3.31982s) stopped
T02 >> 1463096358.57940507 Normalize (1.82414s) started
T02 << 1463096358.58536792 Normalize (1.83010s) stopped
T02 >> 1463096358.58541393 Mix (109.77612s) started
T02 << 1463096358.91571403 Mix (110.10642s) stopped
T02 << 1463096358.91577911 Density (5388.18278s) stopped
T02 >> 1463096358.91581011 Hamiltonian (14078.72715s) started
T02 >> 1463096358.91582489 vbar (6.95592s) started
T02 << 1463096358.93777990 vbar (6.97787s) stopped
T02 >> 1463096358.93786192 XC 3D grid (7913.93640s) started
T02 >> 1463096359.53919697 van der Waals (7656.90912s) started
T02 >> 1463096359.64130807 semilocal (1540.69263s) started
T02 << 1463096365.04167700 semilocal (1546.09300s) stopped
T02 >> 1463096365.11155891 redistribute (781.83321s) started
T02 << 1463096366.10242009 redistribute (782.82407s) stopped
T02 >> 1463096366.10246301 libvdwxc nonlocal (5283.92552s) started
T02 << 1463096384.71543002 libvdwxc nonlocal (5302.53848s) stopped
T02 >> 1463096384.71549892 redistribute (782.82410s) started
T02 << 1463096386.59120488 redistribute (784.69981s) stopped
T02 << 1463096386.59255409 van der Waals (7683.96248s) stopped
T02 << 1463096387.02040792 XC 3D grid (7942.01895s) stopped
T02 >> 1463096387.02046490 Poisson (1471.21534s) started
T02 << 1463096391.49892306 Poisson (1475.69380s) stopped
T02 >> 1463096391.49899602 Hartree integrate/restrict (107.76017s) started
T02 << 1463096391.53960896 Hartree integrate/restrict (107.80079s) stopped
T02 >> 1463096391.53967595 Hartree integrate/restrict (107.80083s) started
T02 << 1463096391.87250590 Hartree integrate/restrict (108.13366s) stopped
T02 >> 1463096391.87259102 Atomic (2635.33834s) started
T02 >> 1463096391.87603092 XC Correction (0.01031s) started
T02 << 1463096391.87605596 XC Correction (0.01034s) stopped
T02 << 1463096403.26054096 Atomic (2646.72629s) stopped
T02 >> 1463096403.26070404 Communicate (1943.44092s) started
T02 << 1463096413.49023890 Communicate (1953.67045s) stopped
T02 << 1463096413.49027205 Hamiltonian (14133.30161s) stopped
T02 >> 1463096413.49029493 LCAO eigensolver (23899.84456s) started
T02 >> 1463096413.49030805 Potential matrix (507.26790s) started
T02 << 1463096414.92413092 Potential matrix (508.70173s) stopped
T02 >> 1463096414.92423201 DistributedAtomicCorrection (273.60607s) started
T02 << 1463096415.72308111 DistributedAtomicCorrection (274.40492s) stopped
T02 >> 1463096415.72320604 Distribute overlap matrix (2468.19437s) started
T02 >> 1463096415.72323203 blocked summation (1795.41927s) started
T02 << 1463096421.30383992 blocked summation (1800.99988s) stopped
T02 >> 1463096421.31385303 Scalapack redistribute (669.37217s) started
T02 << 1463096423.11286592 Scalapack redistribute (671.17119s) stopped
T02 << 1463096423.11298895 Distribute overlap matrix (2475.58415s) stopped
T02 >> 1463096423.11759210 Blacs Orbital Layouts (19674.68838s) started
T02 >> 1463096423.12574410 General diagonalize (19566.88725s) started
T02 << 1463096480.78141594 General diagonalize (19624.54293s) stopped
T02 >> 1463096480.78146791 Redistribute coefs (1.67009s) started
T02 << 1463096480.78678012 Redistribute coefs (1.67540s) stopped
T02 >> 1463096480.78682899 Send coefs to domains (103.09090s) started
T02 << 1463096481.34479189 Send coefs to domains (103.64886s) stopped
T02 << 1463096481.34528494 Blacs Orbital Layouts (19732.91608s) stopped
T02 >> 1463096481.34532404 Calculate projections (974.38923s) started
T02 << 1463096484.14431095 Calculate projections (977.18822s) stopped
T02 << 1463096484.14467812 LCAO eigensolver (23970.49894s) stopped
T02 >> 1463096485.24586105 Density (5388.18279s) started
T02 >> 1463096485.24587703 Pseudo density (4450.19111s) started
T02 >> 1463096485.24845600 Calculate density matrix (4061.58211s) started
T02 << 1463096499.51671195 Calculate density matrix (4075.85037s) stopped
T02 >> 1463096499.51680493 Construct density (382.84936s) started
T02 << 1463096500.87065291 Construct density (384.20321s) stopped
T02 >> 1463096500.88727498 Symmetrize density (0.02378s) started
T02 << 1463096500.88734388 Symmetrize density (0.02385s) stopped
T02 << 1463096500.88964510 Pseudo density (4465.83488s) stopped
T02 >> 1463096500.88971400 Atomic density matrices (822.71284s) started
T02 << 1463096503.77921104 Atomic density matrices (825.60234s) stopped
T02 >> 1463096503.77926207 Multipole moments (3.31984s) started
T02 << 1463096503.79321790 Multipole moments (3.33380s) stopped
T02 >> 1463096503.79324293 Normalize (1.83014s) started
T02 << 1463096503.79943609 Normalize (1.83633s) stopped
T02 >> 1463096503.79948306 Mix (110.10648s) started
T02 << 1463096504.18763590 Mix (110.49463s) stopped
T02 << 1463096504.18769908 Density (5407.12463s) stopped
T02 >> 1463096504.18772793 Hamiltonian (14133.30162s) started
T02 >> 1463096504.18774295 vbar (6.97792s) started
T02 << 1463096504.20888805 vbar (6.99906s) stopped
T02 >> 1463096504.20899010 XC 3D grid (7942.01899s) started
T02 >> 1463096504.70453596 van der Waals (7683.96254s) started
T02 >> 1463096504.81298089 semilocal (1546.09306s) started
T02 << 1463096510.24196005 semilocal (1551.52204s) stopped
T02 >> 1463096510.30760598 redistribute (784.69986s) started
T02 << 1463096511.27870798 redistribute (785.67097s) stopped
T02 >> 1463096511.27884698 libvdwxc nonlocal (5302.53854s) started
T02 << 1463096530.15189290 libvdwxc nonlocal (5321.41158s) stopped
T02 >> 1463096530.15196490 redistribute (785.67101s) started
T02 << 1463096531.84085989 redistribute (787.35990s) stopped
T02 << 1463096531.84248590 van der Waals (7711.10049s) stopped
T02 << 1463096532.25433993 XC 3D grid (7970.06434s) stopped
T02 >> 1463096532.25439310 Poisson (1475.69385s) started
T02 << 1463096536.96919298 Poisson (1480.40865s) stopped
T02 >> 1463096536.96933794 Hartree integrate/restrict (108.13370s) started
T02 << 1463096537.00545311 Hartree integrate/restrict (108.16982s) stopped
T02 >> 1463096537.00557399 Hartree integrate/restrict (108.16990s) started
T02 << 1463096537.36855292 Hartree integrate/restrict (108.53288s) stopped
T02 >> 1463096537.36866403 Atomic (2646.72632s) started
T02 >> 1463096537.37138796 XC Correction (0.01035s) started
T02 << 1463096537.37140703 XC Correction (0.01037s) stopped
T02 << 1463096548.75246906 Atomic (2658.11013s) stopped
T02 >> 1463096548.75259089 Communicate (1953.67048s) started
T02 << 1463096558.88085508 Communicate (1963.79874s) stopped
T02 << 1463096558.88088989 Hamiltonian (14187.99479s) stopped
T02 >> 1463096558.88091302 LCAO eigensolver (23970.49896s) started
T02 >> 1463096558.88092589 Potential matrix (508.70178s) started
T02 << 1463096560.33428597 Potential matrix (510.15514s) stopped
T02 >> 1463096560.33435607 DistributedAtomicCorrection (274.40497s) started
T02 << 1463096561.13209701 DistributedAtomicCorrection (275.20271s) stopped
T02 >> 1463096561.13223004 Distribute overlap matrix (2475.58416s) started
T02 >> 1463096561.13225389 blocked summation (1800.99992s) started
T02 << 1463096566.69904208 blocked summation (1806.56671s) stopped
T02 >> 1463096566.70808697 Scalapack redistribute (671.17126s) started
T02 << 1463096568.44116712 Scalapack redistribute (672.90434s) stopped
T02 << 1463096568.44126606 Distribute overlap matrix (2482.89320s) stopped
T02 >> 1463096568.44596195 Blacs Orbital Layouts (19732.91609s) started
T02 >> 1463096568.45421290 General diagonalize (19624.54297s) started
T02 << 1463096624.31639409 General diagonalize (19680.40515s) stopped
T02 >> 1463096624.31644702 Redistribute coefs (1.67544s) started
T02 << 1463096624.32191205 Redistribute coefs (1.68090s) stopped
T02 >> 1463096624.32195997 Send coefs to domains (103.64894s) started
T02 << 1463096625.37388301 Send coefs to domains (104.70086s) stopped
T02 << 1463096625.37438393 Blacs Orbital Layouts (19789.84452s) stopped
T02 >> 1463096625.37442493 Calculate projections (977.18828s) started
T02 << 1463096628.17257309 Calculate projections (979.98643s) stopped
T02 << 1463096628.17301106 LCAO eigensolver (24039.79106s) stopped
T02 >> 1463096629.28223205 Density (5407.12465s) started
T02 >> 1463096629.28224897 Pseudo density (4465.83494s) started
T02 >> 1463096629.28484011 Calculate density matrix (4075.85043s) started
T02 << 1463096643.52320099 Calculate density matrix (4090.08879s) stopped
T02 >> 1463096643.52326798 Construct density (384.20327s) started
T02 << 1463096644.87633300 Construct density (385.55634s) stopped
T02 >> 1463096644.89285707 Symmetrize density (0.02387s) started
T02 << 1463096644.89292693 Symmetrize density (0.02394s) stopped
T02 << 1463096644.89519811 Pseudo density (4481.44788s) stopped
T02 >> 1463096644.89526606 Atomic density matrices (825.60237s) started
T02 << 1463096647.69209599 Atomic density matrices (828.39920s) stopped
T02 >> 1463096647.69215298 Multipole moments (3.33381s) started
T02 << 1463096647.70830202 Multipole moments (3.34996s) stopped
T02 >> 1463096647.70832705 Normalize (1.83636s) started
T02 << 1463096647.71446609 Normalize (1.84250s) stopped
T02 >> 1463096647.71451092 Mix (110.49469s) started
T02 << 1463096648.09144902 Mix (110.87163s) stopped
T02 << 1463096648.09151506 Density (5425.93393s) stopped
T02 >> 1463096648.09154892 Hamiltonian (14187.99480s) started
T02 >> 1463096648.09156609 vbar (6.99911s) started
T02 << 1463096648.12689900 vbar (7.03445s) stopped
T02 >> 1463096648.12703204 XC 3D grid (7970.06439s) started
T02 >> 1463096648.56512499 van der Waals (7711.10057s) started
T02 >> 1463096648.67317104 semilocal (1551.52212s) started
T02 << 1463096654.12937498 semilocal (1556.97832s) stopped
T02 >> 1463096654.19669008 redistribute (787.35998s) started
T02 << 1463096655.09586000 redistribute (788.25915s) stopped
T02 >> 1463096655.09599900 libvdwxc nonlocal (5321.41163s) started
T02 << 1463096673.87331796 libvdwxc nonlocal (5340.18895s) stopped
T02 >> 1463096673.87339091 redistribute (788.25919s) started
T02 << 1463096675.43886590 redistribute (789.82466s) stopped
T02 << 1463096675.44091105 van der Waals (7737.97636s) stopped
T02 << 1463096675.84875798 XC 3D grid (7997.78611s) stopped
T02 >> 1463096675.84880900 Poisson (1480.40877s) started
T02 << 1463096680.24250889 Poisson (1484.80247s) stopped
T02 >> 1463096680.24264407 Hartree integrate/restrict (108.53293s) started
T02 << 1463096680.28508592 Hartree integrate/restrict (108.57537s) stopped
T02 >> 1463096680.28522301 Hartree integrate/restrict (108.57547s) started
T02 << 1463096680.62683511 Hartree integrate/restrict (108.91708s) stopped
T02 >> 1463096680.62692189 Atomic (2658.11016s) started
T02 >> 1463096680.63015509 XC Correction (0.01038s) started
T02 << 1463096680.63018394 XC Correction (0.01041s) stopped
T02 << 1463096691.82518411 Atomic (2669.30842s) stopped
T02 >> 1463096691.82532907 Communicate (1963.79876s) started
T02 << 1463096701.98389792 Communicate (1973.95733s) stopped
T02 << 1463096701.98392701 Hamiltonian (14241.88718s) stopped
T02 >> 1463096701.98394990 LCAO eigensolver (24039.79108s) started
T02 >> 1463096701.98396301 Potential matrix (510.15518s) started
T02 << 1463096703.41858912 Potential matrix (511.58981s) stopped
T02 >> 1463096703.41867900 DistributedAtomicCorrection (275.20277s) started
T02 << 1463096704.22114611 DistributedAtomicCorrection (276.00524s) stopped
T02 >> 1463096704.22126102 Distribute overlap matrix (2482.89321s) started
T02 >> 1463096704.22128701 blocked summation (1806.56674s) started
T02 << 1463096709.86496997 blocked summation (1812.21042s) stopped
T02 >> 1463096709.87480307 Scalapack redistribute (672.90439s) started
T02 << 1463096711.64781594 Scalapack redistribute (674.67741s) stopped
T02 << 1463096711.64791393 Distribute overlap matrix (2490.31986s) stopped
T02 >> 1463096711.65230703 Blacs Orbital Layouts (19789.84454s) started
T02 >> 1463096711.66045403 General diagonalize (19680.40519s) started
T02 << 1463096769.72675204 General diagonalize (19738.47149s) stopped
T02 >> 1463096769.72680402 Redistribute coefs (1.68094s) started
T02 << 1463096769.73214197 Redistribute coefs (1.68628s) stopped
T02 >> 1463096769.73219204 Send coefs to domains (104.70091s) started
T02 << 1463096770.23932695 Send coefs to domains (105.20805s) stopped
T02 << 1463096770.23967505 Blacs Orbital Layouts (19848.43190s) stopped
T02 >> 1463096770.23971796 Calculate projections (979.98649s) started
T02 << 1463096773.04215789 Calculate projections (982.78893s) stopped
T02 << 1463096773.04253888 LCAO eigensolver (24110.84967s) stopped
T02 >> 1463096774.18160200 Density (5425.93395s) started
T02 >> 1463096774.18161893 Pseudo density (4481.44794s) started
T02 >> 1463096774.18437290 Calculate density matrix (4090.08884s) started
T02 << 1463096788.37803197 Calculate density matrix (4104.28250s) stopped
T02 >> 1463096788.37810898 Construct density (385.55640s) started
T02 << 1463096789.73273802 Construct density (386.91103s) stopped
T02 >> 1463096789.74955392 Symmetrize density (0.02396s) started
T02 << 1463096789.74962306 Symmetrize density (0.02403s) stopped
T02 << 1463096789.75189996 Pseudo density (4497.01822s) stopped
T02 >> 1463096789.75196505 Atomic density matrices (828.39923s) started
T02 << 1463096792.65692401 Atomic density matrices (831.30419s) stopped
T02 >> 1463096792.65697408 Multipole moments (3.34998s) started
T02 << 1463096792.67078996 Multipole moments (3.36379s) stopped
T02 >> 1463096792.67081499 Normalize (1.84254s) started
T02 << 1463096792.67699099 Normalize (1.84871s) stopped
T02 >> 1463096792.67703891 Mix (110.87169s) started
T02 << 1463096793.12799096 Mix (111.32265s) stopped
T02 << 1463096793.12804198 Density (5444.88039s) stopped
T02 >> 1463096793.12807107 Hamiltonian (14241.88719s) started
T02 >> 1463096793.12808704 vbar (7.03452s) started
T02 << 1463096793.15349507 vbar (7.05993s) stopped
T02 >> 1463096793.15360999 XC 3D grid (7997.78615s) started
T02 >> 1463096793.57049608 van der Waals (7737.97644s) started
T02 >> 1463096793.67577505 semilocal (1556.97840s) started
T02 << 1463096799.00520611 semilocal (1562.30783s) stopped
T02 >> 1463096799.07240105 redistribute (789.82474s) started
T02 << 1463096800.13096404 redistribute (790.88330s) stopped
T02 >> 1463096800.13110089 libvdwxc nonlocal (5340.18900s) started
T02 << 1463096818.68680501 libvdwxc nonlocal (5358.74471s) stopped
T02 >> 1463096818.68688107 redistribute (790.88334s) started
T02 << 1463096820.25302196 redistribute (792.44948s) stopped
T02 << 1463096820.25484204 van der Waals (7764.66078s) stopped
T02 << 1463096820.66452694 XC 3D grid (8025.29707s) stopped
T02 >> 1463096820.66457605 Poisson (1484.80258s) started
T02 << 1463096825.07878709 Poisson (1489.21679s) stopped
T02 >> 1463096825.07888794 Hartree integrate/restrict (108.91712s) started
T02 << 1463096825.12322497 Hartree integrate/restrict (108.96145s) stopped
T02 >> 1463096825.12329102 Hartree integrate/restrict (108.96150s) started
T02 << 1463096825.44380903 Hartree integrate/restrict (109.28202s) stopped
T02 >> 1463096825.44389892 Atomic (2669.30844s) started
T02 >> 1463096825.44729590 XC Correction (0.01042s) started
T02 << 1463096825.44732499 XC Correction (0.01045s) stopped
T02 << 1463096836.14919710 Atomic (2680.01374s) stopped
T02 >> 1463096836.14933705 Communicate (1973.95735s) started
T02 << 1463096846.08637190 Communicate (1983.89439s) stopped
T02 << 1463096846.08641410 Hamiltonian (14294.84553s) stopped
T02 >> 1463096846.08644104 LCAO eigensolver (24110.84969s) started
T02 >> 1463096846.08645606 Potential matrix (511.58986s) started
T02 << 1463096847.52309108 Potential matrix (513.02649s) stopped
T02 >> 1463096847.52319098 DistributedAtomicCorrection (276.00528s) started
T02 << 1463096848.34456897 DistributedAtomicCorrection (276.82666s) stopped
T02 >> 1463096848.34470296 Distribute overlap matrix (2490.31988s) started
T02 >> 1463096848.34472990 blocked summation (1812.21046s) started
T02 << 1463096853.94991899 blocked summation (1817.81565s) stopped
T02 >> 1463096853.95993209 Scalapack redistribute (674.67746s) started
T02 << 1463096855.64246607 Scalapack redistribute (676.36000s) stopped
T02 << 1463096855.64255190 Distribute overlap matrix (2497.61772s) stopped
T02 >> 1463096855.64738488 Blacs Orbital Layouts (19848.43192s) started
T02 >> 1463096855.65570211 General diagonalize (19738.47153s) started
T02 << 1463096914.54531908 General diagonalize (19797.36115s) stopped
T02 >> 1463096914.54536390 Redistribute coefs (1.68632s) started
T02 << 1463096914.55042911 Redistribute coefs (1.69138s) stopped
T02 >> 1463096914.55046892 Send coefs to domains (105.20809s) started
T02 << 1463096914.68049002 Send coefs to domains (105.33811s) stopped
T02 << 1463096914.68100095 Blacs Orbital Layouts (19907.46554s) stopped
T02 >> 1463096914.68104005 Calculate projections (982.78899s) started
T02 << 1463096917.47656798 Calculate projections (985.58452s) stopped
T02 << 1463096917.47699690 LCAO eigensolver (24182.24024s) stopped
T02 << 1463096918.58419895 SCF-cycle (44392.90486s) stopped
T02 >> 1463096923.54231691 Force calculation (5681.75588s) started
T02 >> 1463096923.54236698 LCAO forces (4585.40523s) started
T02 >> 1463096923.54271412 Initial (0.00152s) started
T02 << 1463096923.54272509 Initial (0.00153s) stopped
T02 >> 1463096923.54989505 Get density matrix (2448.11205s) started
T02 << 1463096932.74292111 Get density matrix (2457.30507s) stopped
T02 >> 1463096932.74296188 Potential (642.22360s) started
T02 << 1463096942.44995308 Potential (651.93059s) stopped
T02 >> 1463096942.45000911 Get density matrix (2457.30510s) started
T02 << 1463096971.02316594 Get density matrix (2485.87826s) stopped
T02 >> 1463096971.02328110 Prepare TCI loop (168.41365s) started
T02 >> 1463096971.02372599 Get neighbors (142.45646s) started
T02 << 1463096973.08516502 Get neighbors (144.51790s) stopped
T02 >> 1463096973.08585310 broadcast dH (25.87687s) started
T02 << 1463096973.94338393 broadcast dH (26.73440s) stopped
T02 << 1463096973.94342804 Prepare TCI loop (171.33380s) stopped
T02 >> 1463096973.94344711 Not so complicated loop (425.18319s) started
T02 << 1463096980.20299006 Not so complicated loop (431.44273s) stopped
T02 >> 1463096980.32513595 Complicated loop (891.30516s) started
T02 << 1463096993.59118104 Complicated loop (904.57120s) stopped
T02 >> 1463096993.60205412 Wait for sum (0.00719s) started
T02 << 1463096993.60213900 Wait for sum (0.00728s) stopped
T02 << 1463096993.60215402 LCAO forces (4655.46501s) stopped
T02 << 1463097010.49764609 Force calculation (5768.71121s) stopped
T02 >> 1463097010.51652193 Initialization (9030.13965s) started
T02 << 1463097010.51676202 Initialization (9030.13989s) stopped
T02 >> 1463097010.51713109 Initialization (9030.13991s) started
T02 << 1463097010.51729703 Initialization (9030.14008s) stopped
T02 >> 1463097010.51744103 Initialization (9030.14010s) started
T02 << 1463097010.51758003 Initialization (9030.14024s) stopped
T02 >> 1463097030.77762198 Initialization (9030.14026s) started
T02 >> 1463097030.91503310 Basic WFS set positions (8.49933s) started
T02 >> 1463097030.91505790 Redistribute (0.01850s) started
T02 << 1463097030.91519403 Redistribute (0.01863s) stopped
T02 << 1463097031.06841612 Basic WFS set positions (8.65271s) stopped
T02 >> 1463097031.06846404 Basis functions set positions (146.68853s) started
T02 << 1463097033.47504711 Basis functions set positions (149.09511s) stopped
T02 >> 1463097033.47918701 TCI: Calculate S, T, P (1356.54699s) started
T02 << 1463097054.53177094 TCI: Calculate S, T, P (1377.59957s) stopped
T02 >> 1463097054.53187299 blocked summation (2370.80875s) started
T02 << 1463097098.23329711 blocked summation (2414.51018s) stopped
T02 >> 1463097098.24291897 Scalapack redistribute (333.11015s) started
T02 << 1463097104.09662700 Scalapack redistribute (338.96386s) stopped
T02 >> 1463097104.09768701 blocked summation (2414.51021s) started
T02 << 1463097105.06034994 blocked summation (2415.47287s) stopped
T02 >> 1463097105.07007790 Scalapack redistribute (338.96392s) started
T02 << 1463097105.37739992 Scalapack redistribute (339.27124s) stopped
T02 >> 1463097105.37956405 Redistribute (0.09555s) started
T02 << 1463097105.38033795 Redistribute (0.09633s) stopped
T02 >> 1463097107.15915108 Redistribute (0.09635s) started
T02 << 1463097107.15972996 Redistribute (0.09692s) stopped
T02 >> 1463097107.17378807 LCAO WFS Initialize (4679.96194s) started
T02 >> 1463097107.17385602 Density initialize from wavefunctions (957.52885s) started
T02 >> 1463097107.17921090 Calculate density matrix (657.95530s) started
T02 << 1463097117.14131999 Calculate density matrix (667.91741s) stopped
T02 >> 1463097117.14137292 Construct density (88.37326s) started
T02 << 1463097118.47869802 Construct density (89.71058s) stopped
T02 >> 1463097118.49300790 Symmetrize density (0.00543s) started
T02 << 1463097118.49306202 Symmetrize density (0.00549s) stopped
T02 << 1463097121.80009508 Density initialize from wavefunctions (972.15509s) stopped
T02 >> 1463097121.80036712 Hamiltonian (3721.43497s) started
T02 >> 1463097121.80038500 vbar (1.62944s) started
T02 << 1463097121.81938100 vbar (1.64844s) stopped
T02 >> 1463097121.81944394 XC 3D grid (1858.42492s) started
T02 >> 1463097122.38441992 van der Waals (1798.65143s) started
T02 >> 1463097122.48633695 semilocal (365.37134s) started
T02 << 1463097127.93749809 semilocal (370.82250s) stopped
T02 >> 1463097128.00741410 redistribute (179.25573s) started
T02 << 1463097128.92855906 redistribute (180.17687s) stopped
T02 >> 1463097128.92860198 libvdwxc nonlocal (1242.20151s) started
T02 << 1463097147.43632889 libvdwxc nonlocal (1260.70923s) stopped
T02 >> 1463097147.43639803 redistribute (180.17691s) started
T02 << 1463097149.44274807 redistribute (182.18326s) stopped
T02 << 1463097149.44409609 van der Waals (1825.71110s) stopped
T02 << 1463097149.85573196 XC 3D grid (1886.46121s) stopped
T02 >> 1463097149.85577297 Poisson (691.29813s) started
T02 << 1463097159.90447688 Poisson (701.34683s) stopped
T02 >> 1463097159.90459800 Hartree integrate/restrict (25.55307s) started
T02 << 1463097159.95059705 Hartree integrate/restrict (25.59907s) stopped
T02 >> 1463097159.95065308 Hartree integrate/restrict (25.59910s) started
T02 << 1463097160.27543092 Hartree integrate/restrict (25.92388s) stopped
T02 >> 1463097160.27552104 Atomic (670.85741s) started
T02 >> 1463097160.27988601 XC Correction (0.00258s) started
T02 << 1463097160.27991509 XC Correction (0.00261s) stopped
T02 << 1463097172.14970207 Atomic (682.73159s) stopped
T02 >> 1463097172.14995003 Communicate (473.62585s) started
T02 << 1463097181.80862689 Communicate (483.28452s) stopped
T02 << 1463097181.80865693 Hamiltonian (3781.44326s) stopped
T02 << 1463097181.80867410 LCAO WFS Initialize (4754.59682s) stopped
T02 << 1463097181.82127810 Initialization (9181.18392s) stopped
T02 >> 1463097181.85073495 SCF-cycle (44392.90488s) started
T02 >> 1463097181.85079193 LCAO eigensolver (24182.24026s) started
T02 >> 1463097181.85080600 Potential matrix (513.02655s) started
T02 << 1463097183.29676104 Potential matrix (514.47251s) stopped
T02 >> 1463097183.29684901 DistributedAtomicCorrection (276.82670s) started
T02 << 1463097184.10582995 DistributedAtomicCorrection (277.63568s) stopped
T02 >> 1463097184.10588408 Distribute overlap matrix (2497.61774s) started
T02 >> 1463097184.10593510 blocked summation (1817.81569s) started
T02 << 1463097189.74334788 blocked summation (1823.45310s) stopped
T02 >> 1463097189.75317192 Scalapack redistribute (676.36004s) started
T02 << 1463097191.35372996 Scalapack redistribute (677.96059s) stopped
T02 << 1463097191.35379291 Distribute overlap matrix (2504.86565s) stopped
T02 >> 1463097191.35868502 Blacs Orbital Layouts (19907.46556s) started
T02 >> 1463097191.36721301 General diagonalize (19797.36118s) started
T02 << 1463097250.44971395 General diagonalize (19856.44368s) stopped
T02 >> 1463097250.44976592 Redistribute coefs (1.69141s) started
T02 << 1463097250.45486808 Redistribute coefs (1.69652s) stopped
T02 >> 1463097250.45491505 Send coefs to domains (105.33815s) started
T02 << 1463097250.60406303 Send coefs to domains (105.48730s) stopped
T02 << 1463097250.60452509 Blacs Orbital Layouts (19966.71140s) stopped
T02 >> 1463097250.60455608 Calculate projections (985.58456s) started
T02 << 1463097253.40175891 Calculate projections (988.38177s) stopped
T02 << 1463097253.40213609 LCAO eigensolver (24253.79160s) stopped
T02 >> 1463097254.52275491 Density (5444.88040s) started
T02 >> 1463097254.52276993 Pseudo density (4497.01827s) started
T02 >> 1463097254.52591109 Calculate density matrix (4104.28255s) started
T02 << 1463097268.77863908 Calculate density matrix (4118.53528s) stopped
T02 >> 1463097268.77870989 Construct density (386.91109s) started
T02 << 1463097270.12079811 Construct density (388.25318s) stopped
T02 >> 1463097270.13719392 Symmetrize density (0.02405s) started
T02 << 1463097270.13726306 Symmetrize density (0.02412s) stopped
T02 << 1463097270.13952804 Pseudo density (4512.63503s) stopped
T02 >> 1463097270.13959503 Atomic density matrices (831.30422s) started
T02 << 1463097272.95208097 Atomic density matrices (834.11670s) stopped
T02 >> 1463097272.95211792 Multipole moments (3.36381s) started
T02 << 1463097272.96627402 Multipole moments (3.37797s) stopped
T02 >> 1463097272.96629810 Normalize (1.84874s) started
T02 << 1463097272.97249889 Normalize (1.85494s) stopped
T02 >> 1463097272.97254610 Mix (111.32270s) started
T02 << 1463097273.36653900 Mix (111.71669s) stopped
T02 << 1463097273.36659598 Density (5463.72424s) stopped
T02 >> 1463097273.36662412 Hamiltonian (14294.84555s) started
T02 >> 1463097273.36663890 vbar (7.05999s) started
T02 << 1463097273.39461303 vbar (7.08797s) stopped
T02 >> 1463097273.39476895 XC 3D grid (8025.29711s) started
T02 >> 1463097273.89869094 van der Waals (7764.66084s) started
T02 >> 1463097274.00714898 semilocal (1562.30793s) started
T02 << 1463097279.46874690 semilocal (1567.76953s) stopped
T02 >> 1463097279.54012203 redistribute (792.44954s) started
T02 << 1463097280.47336006 redistribute (793.38277s) stopped
T02 >> 1463097280.47341108 libvdwxc nonlocal (5358.74476s) started
T02 << 1463097299.47237992 libvdwxc nonlocal (5377.74373s) stopped
T02 >> 1463097299.47243690 redistribute (793.38281s) started
T02 << 1463097301.08810210 redistribute (794.99848s) stopped
T02 << 1463097301.09005594 van der Waals (7791.85221s) stopped
T02 << 1463097301.49897599 XC 3D grid (8053.40131s) stopped
T02 >> 1463097301.49902701 Poisson (1489.21686s) started
T02 << 1463097306.19028902 Poisson (1493.90812s) stopped
T02 >> 1463097306.19037008 Hartree integrate/restrict (109.28206s) started
T02 << 1463097306.23074007 Hartree integrate/restrict (109.32243s) stopped
T02 >> 1463097306.23086190 Hartree integrate/restrict (109.32251s) started
T02 << 1463097306.58838296 Hartree integrate/restrict (109.68004s) stopped
T02 >> 1463097306.58848691 Atomic (2680.01377s) started
T02 >> 1463097306.59146810 XC Correction (0.01050s) started
T02 << 1463097306.59148693 XC Correction (0.01052s) stopped
T02 << 1463097318.47292089 Atomic (2691.89821s) stopped
T02 >> 1463097318.47304511 Communicate (1983.89441s) started
T02 << 1463097328.10173512 Communicate (1993.52310s) stopped
T02 << 1463097328.10176992 Hamiltonian (14349.58069s) stopped
T02 >> 1463097328.10179400 LCAO eigensolver (24253.79162s) started
T02 >> 1463097328.10180593 Potential matrix (514.47256s) started
T02 << 1463097329.53567600 Potential matrix (515.90643s) stopped
T02 >> 1463097329.53574610 DistributedAtomicCorrection (277.63572s) started
T02 << 1463097330.32461596 DistributedAtomicCorrection (278.42459s) stopped
T02 >> 1463097330.32470989 Distribute overlap matrix (2504.86566s) started
T02 >> 1463097330.32473397 blocked summation (1823.45314s) started
T02 << 1463097335.98895192 blocked summation (1829.11736s) stopped
T02 >> 1463097335.99863410 Scalapack redistribute (677.96064s) started
T02 << 1463097337.68096805 Scalapack redistribute (679.64297s) stopped
T02 << 1463097337.68105793 Distribute overlap matrix (2512.22201s) stopped
T02 >> 1463097337.68560696 Blacs Orbital Layouts (19966.71142s) started
T02 >> 1463097337.69386005 General diagonalize (19856.44372s) started
T02 << 1463097394.41839790 General diagonalize (19913.16826s) stopped
T02 >> 1463097394.41844893 Redistribute coefs (1.69655s) started
T02 << 1463097394.42399311 Redistribute coefs (1.70210s) stopped
T02 >> 1463097394.42404103 Send coefs to domains (105.48734s) started
T02 << 1463097394.52069712 Send coefs to domains (105.58400s) stopped
T02 << 1463097394.52116799 Blacs Orbital Layouts (20023.54698s) stopped
T02 >> 1463097394.52119994 Calculate projections (988.38183s) started
T02 << 1463097397.32156897 Calculate projections (991.18220s) stopped
T02 << 1463097397.32200599 LCAO eigensolver (24323.01183s) stopped
T02 >> 1463097398.45416689 Density (5463.72426s) started
T02 >> 1463097398.45418406 Pseudo density (4512.63509s) started
T02 >> 1463097398.45751595 Calculate density matrix (4118.53532s) started
T02 << 1463097413.47019410 Calculate density matrix (4133.54800s) stopped
T02 >> 1463097413.47025704 Construct density (388.25324s) started
T02 << 1463097414.80912495 Construct density (389.59211s) stopped
T02 >> 1463097414.82544303 Symmetrize density (0.02414s) started
T02 << 1463097414.82551193 Symmetrize density (0.02421s) stopped
T02 << 1463097414.82777905 Pseudo density (4529.00868s) stopped
T02 >> 1463097414.82784510 Atomic density matrices (834.11673s) started
T02 << 1463097417.81267905 Atomic density matrices (837.10156s) stopped
T02 >> 1463097417.81272793 Multipole moments (3.37798s) started
T02 << 1463097417.82675600 Multipole moments (3.39201s) stopped
T02 >> 1463097417.82678008 Normalize (1.85498s) started
T02 << 1463097417.83331490 Normalize (1.86151s) stopped
T02 >> 1463097417.83336210 Mix (111.71674s) started
T02 << 1463097418.24130106 Mix (112.12468s) stopped
T02 << 1463097418.24136591 Density (5483.51145s) stopped
T02 >> 1463097418.24139404 Hamiltonian (14349.58070s) started
T02 >> 1463097418.24141002 vbar (7.08806s) started
T02 << 1463097418.26057005 vbar (7.10722s) stopped
T02 >> 1463097418.26067901 XC 3D grid (8053.40135s) started
T02 >> 1463097418.73209810 van der Waals (7791.85231s) started
T02 >> 1463097418.83987308 semilocal (1567.76958s) started
T02 << 1463097424.29278994 semilocal (1573.22250s) stopped
T02 >> 1463097424.36215711 redistribute (794.99853s) started
T02 << 1463097425.27948093 redistribute (795.91586s) stopped
T02 >> 1463097425.27962899 libvdwxc nonlocal (5377.74377s) started
T02 << 1463097443.70112896 libvdwxc nonlocal (5396.16527s) stopped
T02 >> 1463097443.70120502 redistribute (795.91590s) started
T02 << 1463097445.26015806 redistribute (797.47485s) stopped
T02 << 1463097445.26173806 van der Waals (7818.38195s) stopped
T02 << 1463097445.67600203 XC 3D grid (8080.81668s) stopped
T02 >> 1463097445.67604995 Poisson (1493.90819s) started
T02 << 1463097450.05643201 Poisson (1498.28857s) stopped
T02 >> 1463097450.05650496 Hartree integrate/restrict (109.68008s) started
T02 << 1463097450.09559202 Hartree integrate/restrict (109.71917s) stopped
T02 >> 1463097450.09570789 Hartree integrate/restrict (109.71925s) started
T02 << 1463097450.44499302 Hartree integrate/restrict (110.06854s) stopped
T02 >> 1463097450.44507909 Atomic (2691.89823s) started
T02 >> 1463097450.44827700 XC Correction (0.01054s) started
T02 << 1463097450.44830799 XC Correction (0.01057s) stopped
T02 << 1463097462.31467509 Atomic (2703.76783s) stopped
T02 >> 1463097462.31483293 Communicate (1993.52313s) started
T02 << 1463097472.00337791 Communicate (2003.21167s) stopped
T02 << 1463097472.00340700 Hamiltonian (14403.34272s) stopped
T02 >> 1463097472.00342989 LCAO eigensolver (24323.01185s) started
T02 >> 1463097472.00344300 Potential matrix (515.90647s) started
T02 << 1463097473.45924497 Potential matrix (517.36227s) stopped
T02 >> 1463097473.45934606 DistributedAtomicCorrection (278.42463s) started
T02 << 1463097474.25237608 DistributedAtomicCorrection (279.21766s) stopped
T02 >> 1463097474.25248909 Distribute overlap matrix (2512.22202s) started
T02 >> 1463097474.25251508 blocked summation (1829.11739s) started
T02 << 1463097479.89662004 blocked summation (1834.76149s) stopped
T02 >> 1463097479.90704608 Scalapack redistribute (679.64302s) started
T02 << 1463097481.54490399 Scalapack redistribute (681.28088s) stopped
T02 << 1463097481.54498696 Distribute overlap matrix (2519.51452s) stopped
T02 >> 1463097481.54954410 Blacs Orbital Layouts (20023.54700s) started
T02 >> 1463097481.55806303 General diagonalize (19913.16830s) started
T02 << 1463097539.33849311 General diagonalize (19970.94873s) stopped
T02 >> 1463097539.33854389 Redistribute coefs (1.70213s) started
T02 << 1463097539.34361792 Redistribute coefs (1.70721s) stopped
T02 >> 1463097539.34366989 Send coefs to domains (105.58404s) started
T02 << 1463097539.85357690 Send coefs to domains (106.09395s) stopped
T02 << 1463097539.85401201 Blacs Orbital Layouts (20081.85147s) stopped
T02 >> 1463097539.85405898 Calculate projections (991.18226s) started
T02 << 1463097542.65399098 Calculate projections (993.98219s) stopped
T02 << 1463097542.65434408 LCAO eigensolver (24393.66277s) stopped
T02 >> 1463097543.75753307 Density (5483.51147s) started
T02 >> 1463097543.75755095 Pseudo density (4529.00873s) started
T02 >> 1463097543.76069689 Calculate density matrix (4133.54804s) started
T02 << 1463097558.01431608 Calculate density matrix (4147.80166s) stopped
T02 >> 1463097558.01438189 Construct density (389.59217s) started
T02 << 1463097559.36094308 Construct density (390.93873s) stopped
T02 >> 1463097559.37752700 Symmetrize density (0.02422s) started
T02 << 1463097559.37759709 Symmetrize density (0.02429s) stopped
T02 << 1463097559.37986112 Pseudo density (4544.63104s) stopped
T02 >> 1463097559.37992692 Atomic density matrices (837.10159s) started
T02 << 1463097562.25915003 Atomic density matrices (839.98081s) stopped
T02 >> 1463097562.25920105 Multipole moments (3.39203s) started
T02 << 1463097562.27610302 Multipole moments (3.40893s) stopped
T02 >> 1463097562.27612901 Normalize (1.86155s) started
T02 << 1463097562.28227401 Normalize (1.86769s) stopped
T02 >> 1463097562.28231812 Mix (112.12475s) started
T02 << 1463097562.66063309 Mix (112.50306s) stopped
T02 << 1463097562.66070199 Density (5502.41464s) stopped
T02 >> 1463097562.66073489 Hamiltonian (14403.34273s) started
T02 >> 1463097562.66075110 vbar (7.10728s) started
T02 << 1463097562.68177891 vbar (7.12830s) stopped
T02 >> 1463097562.68186808 XC 3D grid (8080.81671s) started
T02 >> 1463097563.15014601 van der Waals (7818.38203s) started
T02 >> 1463097563.25203204 semilocal (1573.22258s) started
T02 << 1463097568.75497389 semilocal (1578.72552s) stopped
T02 >> 1463097568.82893491 redistribute (797.47492s) started
T02 << 1463097569.73341894 redistribute (798.37940s) stopped
T02 >> 1463097569.73352289 libvdwxc nonlocal (5396.16532s) started
T02 << 1463097588.28539896 libvdwxc nonlocal (5414.71720s) stopped
T02 >> 1463097588.28547192 redistribute (798.37943s) started
T02 << 1463097590.31689191 redistribute (800.41085s) stopped
T02 << 1463097590.31899500 van der Waals (7845.55087s) stopped
T02 << 1463097590.73634696 XC 3D grid (8108.87119s) stopped
T02 >> 1463097590.73638892 Poisson (1498.28862s) started
T02 << 1463097595.14376092 Poisson (1502.69599s) stopped
T02 >> 1463097595.14384604 Hartree integrate/restrict (110.06857s) started
T02 << 1463097595.19235897 Hartree integrate/restrict (110.11709s) stopped
T02 >> 1463097595.19242001 Hartree integrate/restrict (110.11713s) started
T02 << 1463097595.51506996 Hartree integrate/restrict (110.43978s) stopped
T02 >> 1463097595.51515889 Atomic (2703.76787s) started
T02 >> 1463097595.51835108 XC Correction (0.01058s) started
T02 << 1463097595.51838207 XC Correction (0.01061s) stopped
T02 << 1463097607.23342204 Atomic (2715.48614s) stopped
T02 >> 1463097607.23356104 Communicate (2003.21169s) started
T02 << 1463097616.94168401 Communicate (2012.91981s) stopped
T02 << 1463097616.94172907 Hamiltonian (14457.62372s) stopped
T02 >> 1463097616.94175696 LCAO eigensolver (24393.66279s) started
T02 >> 1463097616.94177103 Potential matrix (517.36233s) started
T02 << 1463097618.39431190 Potential matrix (518.81487s) stopped
T02 >> 1463097618.39440203 DistributedAtomicCorrection (279.21770s) started
T02 << 1463097619.22036409 DistributedAtomicCorrection (280.04366s) stopped
T02 >> 1463097619.22049499 Distribute overlap matrix (2519.51453s) started
T02 >> 1463097619.22052097 blocked summation (1834.76153s) started
T02 << 1463097624.74497390 blocked summation (1840.28599s) stopped
T02 >> 1463097624.75405502 Scalapack redistribute (681.28092s) started
T02 << 1463097626.50653195 Scalapack redistribute (683.03340s) stopped
T02 << 1463097626.50663590 Distribute overlap matrix (2526.80067s) stopped
T02 >> 1463097626.51091099 Blacs Orbital Layouts (20081.85149s) started
T02 >> 1463097626.51932001 General diagonalize (19970.94877s) started
T02 << 1463097684.08536410 General diagonalize (20028.51482s) stopped
T02 >> 1463097684.08541608 Redistribute coefs (1.70725s) started
T02 << 1463097684.09078097 Redistribute coefs (1.71261s) stopped
T02 >> 1463097684.09083009 Send coefs to domains (106.09399s) started
T02 << 1463097684.24948311 Send coefs to domains (106.25265s) stopped
T02 << 1463097684.24983501 Blacs Orbital Layouts (20139.59041s) stopped
T02 >> 1463097684.24988103 Calculate projections (993.98225s) started
T02 << 1463097687.04912901 Calculate projections (996.78150s) stopped
T02 << 1463097687.04948807 LCAO eigensolver (24463.77052s) stopped
T02 >> 1463097688.19239807 Density (5502.41465s) started
T02 >> 1463097688.19241405 Pseudo density (4544.63110s) started
T02 >> 1463097688.19577909 Calculate density matrix (4147.80171s) started
T02 << 1463097702.50042391 Calculate density matrix (4162.10635s) stopped
T02 >> 1463097702.50049400 Construct density (390.93879s) started
T02 << 1463097703.84597993 Construct density (392.28427s) stopped
T02 >> 1463097703.86187911 Symmetrize density (0.02431s) started
T02 << 1463097703.86194897 Symmetrize density (0.02438s) stopped
T02 << 1463097703.86421609 Pseudo density (4560.30290s) stopped
T02 >> 1463097703.86428404 Atomic density matrices (839.98085s) started
T02 << 1463097706.74913907 Atomic density matrices (842.86570s) stopped
T02 >> 1463097706.74919009 Multipole moments (3.40895s) started
T02 << 1463097706.76307106 Multipole moments (3.42283s) stopped
T02 >> 1463097706.76309609 Normalize (1.86772s) started
T02 << 1463097706.76958609 Normalize (1.87421s) stopped
T02 >> 1463097706.76963592 Mix (112.50313s) started
T02 << 1463097707.23572898 Mix (112.96922s) stopped
T02 << 1463097707.23578691 Density (5521.45804s) stopped
T02 >> 1463097707.23581600 Hamiltonian (14457.62374s) started
T02 >> 1463097707.23583198 vbar (7.12835s) started
T02 << 1463097707.25448990 vbar (7.14700s) stopped
T02 >> 1463097707.25460505 XC 3D grid (8108.87123s) started
T02 >> 1463097707.75123596 van der Waals (7845.55099s) started
T02 >> 1463097707.86064100 semilocal (1578.72562s) started
T02 << 1463097713.32571507 semilocal (1584.19069s) stopped
T02 >> 1463097713.39192510 redistribute (800.41093s) started
T02 << 1463097714.32270408 redistribute (801.34171s) stopped
T02 >> 1463097714.32285190 libvdwxc nonlocal (5414.71725s) started
T02 << 1463097732.72503304 libvdwxc nonlocal (5433.11943s) stopped
T02 >> 1463097732.72509003 redistribute (801.34175s) started
T02 << 1463097734.30829000 redistribute (802.92495s) stopped
T02 << 1463097734.30954695 van der Waals (7872.10930s) stopped
T02 << 1463097734.73597693 XC 3D grid (8136.35260s) stopped
T02 >> 1463097734.73605895 Poisson (1502.69605s) started
T02 << 1463097739.31521702 Poisson (1507.27521s) stopped
T02 >> 1463097739.31540298 Hartree integrate/restrict (110.43982s) started
T02 << 1463097739.37606311 Hartree integrate/restrict (110.50048s) stopped
T02 >> 1463097739.37614799 Hartree integrate/restrict (110.50054s) started
T02 << 1463097739.70146489 Hartree integrate/restrict (110.82586s) stopped
T02 >> 1463097739.70155096 Atomic (2715.48616s) started
T02 >> 1463097739.70457411 XC Correction (0.01063s) started
T02 << 1463097739.70460010 XC Correction (0.01065s) stopped
T02 << 1463097750.92260003 Atomic (2726.70721s) stopped
T02 >> 1463097750.92274189 Communicate (2012.91984s) started
T02 << 1463097760.21067405 Communicate (2022.20778s) stopped
T02 << 1463097760.21071291 Hamiltonian (14510.59863s) stopped
T02 >> 1463097760.21073794 LCAO eigensolver (24463.77054s) started
T02 >> 1463097760.21075201 Potential matrix (518.81492s) started
T02 << 1463097761.65424991 Potential matrix (520.25842s) stopped
T02 >> 1463097761.65433598 DistributedAtomicCorrection (280.04371s) started
T02 << 1463097762.47424293 DistributedAtomicCorrection (280.86361s) stopped
T02 >> 1463097762.47436500 Distribute overlap matrix (2526.80069s) started
T02 >> 1463097762.47439098 blocked summation (1840.28602s) started
T02 << 1463097768.03277206 blocked summation (1845.84441s) stopped
T02 >> 1463097768.04245996 Scalapack redistribute (683.03346s) started
T02 << 1463097769.75816298 Scalapack redistribute (684.74916s) stopped
T02 << 1463097769.75827098 Distribute overlap matrix (2534.08459s) stopped
T02 >> 1463097769.76315403 Blacs Orbital Layouts (20139.59043s) started
T02 >> 1463097769.77154899 General diagonalize (20028.51486s) started
T02 << 1463097827.66937590 General diagonalize (20086.41269s) stopped
T02 >> 1463097827.66942811 Redistribute coefs (1.71265s) started
T02 << 1463097827.67466092 Redistribute coefs (1.71788s) stopped
T02 >> 1463097827.67470789 Send coefs to domains (106.25270s) started
T02 << 1463097827.84765410 Send coefs to domains (106.42564s) stopped
T02 << 1463097827.84800506 Blacs Orbital Layouts (20197.67528s) stopped
T02 >> 1463097827.84805202 Calculate projections (996.78156s) started
T02 << 1463097830.64811206 Calculate projections (999.58162s) stopped
T02 << 1463097830.64831305 LCAO eigensolver (24534.20811s) stopped
T02 << 1463097831.79795289 SCF-cycle (45042.85210s) stopped
T02 >> 1463097836.13792896 Force calculation (5768.71124s) started
T02 >> 1463097836.13799691 LCAO forces (4655.46502s) started
T02 >> 1463097836.13835597 Initial (0.00154s) started
T02 << 1463097836.13836694 Initial (0.00155s) stopped
T02 >> 1463097836.14535093 Get density matrix (2485.87830s) started
T02 << 1463097845.30575800 Get density matrix (2495.03870s) stopped
T02 >> 1463097845.30581498 Potential (651.93063s) started
T02 << 1463097855.12947512 Potential (661.75429s) stopped
T02 >> 1463097855.12954497 Get density matrix (2495.03875s) started
T02 << 1463097883.00753188 Get density matrix (2522.91674s) stopped
T02 >> 1463097883.00768900 Prepare TCI loop (171.33381s) started
T02 >> 1463097883.00817204 Get neighbors (144.51795s) started
T02 << 1463097885.39305305 Get neighbors (146.90283s) stopped
T02 >> 1463097885.39336109 broadcast dH (26.73443s) started
T02 << 1463097885.74112201 broadcast dH (27.08219s) stopped
T02 << 1463097885.74117088 Prepare TCI loop (174.06729s) stopped
T02 >> 1463097885.74119091 Not so complicated loop (431.44276s) started
T02 << 1463097892.40701199 Not so complicated loop (438.10858s) stopped
T02 >> 1463097892.55782700 Complicated loop (904.57124s) started
T02 << 1463097906.42022800 Complicated loop (918.43364s) stopped
T02 >> 1463097906.43333793 Wait for sum (0.00729s) started
T02 << 1463097906.43343806 Wait for sum (0.00739s) stopped
T02 << 1463097906.43345308 LCAO forces (4725.76048s) stopped
T02 << 1463097923.73485208 Force calculation (5856.30816s) stopped
T02 >> 1463097923.75425696 Initialization (9181.18393s) started
T02 << 1463097923.75446892 Initialization (9181.18415s) stopped
T02 >> 1463097923.75494504 Initialization (9181.18416s) started
T02 << 1463097923.75508404 Initialization (9181.18430s) stopped
T02 >> 1463097923.75522089 Initialization (9181.18432s) started
T02 << 1463097923.75535703 Initialization (9181.18445s) stopped
T02 >> 1463097944.11787891 Initialization (9181.18447s) started
T02 >> 1463097944.15850496 Basic WFS set positions (8.65274s) started
T02 >> 1463097944.15853500 Redistribute (0.01865s) started
T02 << 1463097944.15868306 Redistribute (0.01880s) stopped
T02 << 1463097944.31574988 Basic WFS set positions (8.80998s) stopped
T02 >> 1463097944.31580591 Basis functions set positions (149.09514s) started
T02 << 1463097946.61192894 Basis functions set positions (151.39126s) stopped
T02 >> 1463097946.61609602 TCI: Calculate S, T, P (1377.59961s) started
T02 << 1463097968.47401690 TCI: Calculate S, T, P (1399.45753s) stopped
T02 >> 1463097968.47414494 blocked summation (2415.47290s) started
T02 << 1463098011.54300404 blocked summation (2458.54176s) stopped
T02 >> 1463098011.55235100 Scalapack redistribute (339.27129s) started
T02 << 1463098019.90197611 Scalapack redistribute (347.62091s) stopped
T02 >> 1463098019.90300012 blocked summation (2458.54180s) started
T02 << 1463098020.91997910 blocked summation (2459.55878s) stopped
T02 >> 1463098020.92875910 Scalapack redistribute (347.62098s) started
T02 << 1463098021.21025491 Scalapack redistribute (347.90247s) stopped
T02 >> 1463098021.21275091 Redistribute (0.09694s) started
T02 << 1463098021.21355796 Redistribute (0.09775s) stopped
T02 >> 1463098022.98815989 Redistribute (0.09777s) started
T02 << 1463098022.98882890 Redistribute (0.09844s) stopped
T02 >> 1463098023.00451899 LCAO WFS Initialize (4754.59684s) started
T02 >> 1463098023.00457191 Density initialize from wavefunctions (972.15514s) started
T02 >> 1463098023.00874305 Calculate density matrix (667.91745s) started
T02 << 1463098032.95362902 Calculate density matrix (677.86233s) stopped
T02 >> 1463098032.95371509 Construct density (89.71063s) started
T02 << 1463098034.30456591 Construct density (91.06148s) stopped
T02 >> 1463098034.31875300 Symmetrize density (0.00551s) started
T02 << 1463098034.31882095 Symmetrize density (0.00557s) stopped
T02 << 1463098037.48086691 Density initialize from wavefunctions (986.63143s) stopped
T02 >> 1463098037.48120999 Hamiltonian (3781.44328s) started
T02 >> 1463098037.48122907 vbar (1.64847s) started
T02 << 1463098037.50192690 vbar (1.66917s) stopped
T02 >> 1463098037.50201893 XC 3D grid (1886.46124s) started
T02 >> 1463098037.96806598 van der Waals (1825.71115s) started
T02 >> 1463098038.07190609 semilocal (370.82257s) started
T02 << 1463098043.54668188 semilocal (376.29735s) stopped
T02 >> 1463098043.61813688 redistribute (182.18330s) started
T02 << 1463098044.51703310 redistribute (183.08220s) stopped
T02 >> 1463098044.51708508 libvdwxc nonlocal (1260.70929s) started
T02 << 1463098063.23856401 libvdwxc nonlocal (1279.43076s) stopped
T02 >> 1463098063.23861504 redistribute (183.08224s) started
T02 << 1463098064.93286800 redistribute (184.77649s) stopped
T02 << 1463098064.93441606 van der Waals (1852.67750s) stopped
T02 << 1463098065.34471297 XC 3D grid (1914.30393s) stopped
T02 >> 1463098065.34475899 Poisson (701.34693s) started
T02 << 1463098074.83362889 Poisson (710.83580s) stopped
T02 >> 1463098074.83372903 Hartree integrate/restrict (25.92392s) started
T02 << 1463098074.87513089 Hartree integrate/restrict (25.96532s) stopped
T02 >> 1463098074.87522101 Hartree integrate/restrict (25.96538s) started
T02 << 1463098075.20445991 Hartree integrate/restrict (26.29462s) stopped
T02 >> 1463098075.20454907 Atomic (682.73162s) started
T02 >> 1463098075.20889711 XC Correction (0.00262s) started
T02 << 1463098075.20892406 XC Correction (0.00265s) stopped
T02 << 1463098087.08499002 Atomic (694.61206s) stopped
T02 >> 1463098087.08524489 Communicate (483.28454s) started
T02 << 1463098097.25588489 Communicate (493.45518s) stopped
T02 << 1463098097.25592494 Hamiltonian (3841.21799s) stopped
T02 << 1463098097.25593996 LCAO WFS Initialize (4828.84826s) stopped
T02 << 1463098097.26898599 Initialization (9334.33558s) stopped
T02 >> 1463098097.29891491 SCF-cycle (45042.85212s) started
T02 >> 1463098097.29897094 LCAO eigensolver (24534.20813s) started
T02 >> 1463098097.29898500 Potential matrix (520.25847s) started
T02 << 1463098098.73548603 Potential matrix (521.69497s) stopped
T02 >> 1463098098.73558998 DistributedAtomicCorrection (280.86366s) started
T02 << 1463098099.54877305 DistributedAtomicCorrection (281.67684s) stopped
T02 >> 1463098099.54882598 Distribute overlap matrix (2534.08461s) started
T02 >> 1463098099.54888201 blocked summation (1845.84444s) started
T02 << 1463098105.12755704 blocked summation (1851.42312s) stopped
T02 >> 1463098105.13696504 Scalapack redistribute (684.74922s) started
T02 << 1463098106.84498906 Scalapack redistribute (686.45725s) stopped
T02 << 1463098106.84509611 Distribute overlap matrix (2541.38088s) stopped
T02 >> 1463098106.84892511 Blacs Orbital Layouts (20197.67531s) started
T02 >> 1463098106.85760498 General diagonalize (20086.41273s) started
T02 << 1463098164.77517700 General diagonalize (20144.33030s) stopped
T02 >> 1463098164.77522898 Redistribute coefs (1.71792s) started
T02 << 1463098164.78026199 Redistribute coefs (1.72295s) stopped
T02 >> 1463098164.78031206 Send coefs to domains (106.42569s) started
T02 << 1463098164.91027594 Send coefs to domains (106.55565s) stopped
T02 << 1463098164.91068697 Blacs Orbital Layouts (20255.73707s) stopped
T02 >> 1463098164.91072202 Calculate projections (999.58168s) started
T02 << 1463098167.69737601 Calculate projections (1002.36833s) stopped
T02 << 1463098167.69777298 LCAO eigensolver (24604.60693s) stopped
T02 >> 1463098168.84457898 Density (5521.45806s) started
T02 >> 1463098168.84459591 Pseudo density (4560.30295s) started
T02 >> 1463098168.84667301 Calculate density matrix (4162.10640s) started
T02 << 1463098183.34232903 Calculate density matrix (4176.60205s) stopped
T02 >> 1463098183.34239793 Construct density (392.28434s) started
T02 << 1463098184.69125104 Construct density (393.63319s) stopped
T02 >> 1463098184.70553708 Symmetrize density (0.02440s) started
T02 << 1463098184.70560598 Symmetrize density (0.02447s) stopped
T02 << 1463098184.70746899 Pseudo density (4576.16583s) stopped
T02 >> 1463098184.70753598 Atomic density matrices (842.86573s) started
T02 << 1463098187.60668898 Atomic density matrices (845.76488s) stopped
T02 >> 1463098187.60672808 Multipole moments (3.42285s) started
T02 << 1463098187.62121797 Multipole moments (3.43734s) stopped
T02 >> 1463098187.62124300 Normalize (1.87425s) started
T02 << 1463098187.62703109 Normalize (1.88004s) stopped
T02 >> 1463098187.62713289 Mix (112.96928s) started
T02 << 1463098188.06703210 Mix (113.40918s) stopped
T02 << 1463098188.06709003 Density (5540.68057s) stopped
T02 >> 1463098188.06711698 Hamiltonian (14510.59865s) started
T02 >> 1463098188.06713104 vbar (7.14707s) started
T02 << 1463098188.08485293 vbar (7.16479s) stopped
T02 >> 1463098188.08495903 XC 3D grid (8136.35267s) started
T02 >> 1463098188.75185704 van der Waals (7872.10936s) started
T02 >> 1463098188.85202694 semilocal (1584.19075s) started
T02 << 1463098194.25703001 semilocal (1589.59575s) stopped
T02 >> 1463098194.32443905 redistribute (802.92501s) started
T02 << 1463098195.25721502 redistribute (803.85778s) stopped
T02 >> 1463098195.25726700 libvdwxc nonlocal (5433.11947s) started
T02 << 1463098213.91670203 libvdwxc nonlocal (5451.77890s) stopped
T02 >> 1463098213.91677904 redistribute (803.85782s) started
T02 << 1463098215.51868796 redistribute (805.45973s) stopped
T02 << 1463098215.52011204 van der Waals (7898.87761s) stopped
T02 << 1463098215.95099711 XC 3D grid (8164.21871s) stopped
T02 >> 1463098215.95104289 Poisson (1507.27536s) started
T02 << 1463098220.36076999 Poisson (1511.68508s) stopped
T02 >> 1463098220.36087894 Hartree integrate/restrict (110.82590s) started
T02 << 1463098220.40354204 Hartree integrate/restrict (110.86856s) stopped
T02 >> 1463098220.40367508 Hartree integrate/restrict (110.86866s) started
T02 << 1463098220.77826309 Hartree integrate/restrict (111.24325s) stopped
T02 >> 1463098220.77835202 Atomic (2726.70724s) started
T02 >> 1463098220.78171706 XC Correction (0.01067s) started
T02 << 1463098220.78174806 XC Correction (0.01070s) stopped
T02 << 1463098232.63155293 Atomic (2738.56044s) stopped
T02 >> 1463098232.63171911 Communicate (2022.20780s) started
T02 << 1463098242.84525609 Communicate (2032.42134s) stopped
T02 << 1463098242.84529901 Hamiltonian (14565.37683s) stopped
T02 >> 1463098242.84532809 LCAO eigensolver (24604.60695s) started
T02 >> 1463098242.84534192 Potential matrix (521.69503s) started
T02 << 1463098244.29594898 Potential matrix (523.14564s) stopped
T02 >> 1463098244.29603601 DistributedAtomicCorrection (281.67688s) started
T02 << 1463098245.12225008 DistributedAtomicCorrection (282.50310s) stopped
T02 >> 1463098245.12238193 Distribute overlap matrix (2541.38089s) started
T02 >> 1463098245.12240791 blocked summation (1851.42316s) started
T02 << 1463098250.64979100 blocked summation (1856.95054s) stopped
T02 >> 1463098250.65909696 Scalapack redistribute (686.45733s) started
T02 << 1463098252.50096202 Scalapack redistribute (688.29919s) stopped
T02 << 1463098252.50107193 Distribute overlap matrix (2548.75958s) stopped
T02 >> 1463098252.50519896 Blacs Orbital Layouts (20255.73709s) started
T02 >> 1463098252.51364994 General diagonalize (20144.33035s) started
T02 << 1463098311.03526711 General diagonalize (20202.85196s) stopped
T02 >> 1463098311.03531909 Redistribute coefs (1.72299s) started
T02 << 1463098311.04038501 Redistribute coefs (1.72805s) stopped
T02 >> 1463098311.04044700 Send coefs to domains (106.55570s) started
T02 << 1463098311.15528607 Send coefs to domains (106.67054s) stopped
T02 << 1463098311.15572095 Blacs Orbital Layouts (20314.38761s) stopped
T02 >> 1463098311.15575290 Calculate projections (1002.36840s) started
T02 << 1463098313.94180608 Calculate projections (1005.15445s) stopped
T02 << 1463098313.94218111 LCAO eigensolver (24675.70381s) stopped
T02 >> 1463098315.08857608 Density (5540.68058s) started
T02 >> 1463098315.08859205 Pseudo density (4576.16588s) started
T02 >> 1463098315.09149790 Calculate density matrix (4176.60210s) started
T02 << 1463098329.46906209 Calculate density matrix (4190.97967s) stopped
T02 >> 1463098329.46913695 Construct density (393.63326s) started
T02 << 1463098330.81444311 Construct density (394.97856s) stopped
T02 >> 1463098330.82907391 Symmetrize density (0.02449s) started
T02 << 1463098330.82914305 Symmetrize density (0.02456s) stopped
T02 << 1463098330.83103609 Pseudo density (4591.90832s) stopped
T02 >> 1463098330.83110404 Atomic density matrices (845.76491s) started
T02 << 1463098333.68006206 Atomic density matrices (848.61387s) stopped
T02 >> 1463098333.68011189 Multipole moments (3.43735s) started
T02 << 1463098333.69458604 Multipole moments (3.45183s) stopped
T02 >> 1463098333.69461012 Normalize (1.88012s) started
T02 << 1463098333.70062399 Normalize (1.88613s) stopped
T02 >> 1463098333.70074391 Mix (113.40923s) started
T02 << 1463098334.08416200 Mix (113.79265s) stopped
T02 << 1463098334.08423090 Density (5559.67623s) stopped
T02 >> 1463098334.08426189 Hamiltonian (14565.37684s) started
T02 >> 1463098334.08427691 vbar (7.16486s) started
T02 << 1463098334.10871410 vbar (7.18929s) stopped
T02 >> 1463098334.10890889 XC 3D grid (8164.21875s) started
T02 >> 1463098334.58034611 van der Waals (7898.87766s) started
T02 >> 1463098334.68480992 semilocal (1589.59584s) started
T02 << 1463098340.04037189 semilocal (1594.95140s) stopped
T02 >> 1463098340.11130810 redistribute (805.45979s) started
T02 << 1463098341.14682102 redistribute (806.49530s) stopped
T02 >> 1463098341.14696789 libvdwxc nonlocal (5451.77896s) started
T02 << 1463098359.99929690 libvdwxc nonlocal (5470.63129s) stopped
T02 >> 1463098359.99935198 redistribute (806.49534s) started
T02 << 1463098361.62040710 redistribute (808.11640s) stopped
T02 << 1463098361.62195301 van der Waals (7925.91927s) stopped
T02 << 1463098362.03516698 XC 3D grid (8192.14500s) stopped
T02 >> 1463098362.03521705 Poisson (1511.68517s) started
T02 << 1463098366.42991090 Poisson (1516.07986s) stopped
T02 >> 1463098366.43005395 Hartree integrate/restrict (111.24329s) started
T02 << 1463098366.47591305 Hartree integrate/restrict (111.28914s) stopped
T02 >> 1463098366.47601008 Hartree integrate/restrict (111.28921s) started
T02 << 1463098366.80660200 Hartree integrate/restrict (111.61981s) stopped
T02 >> 1463098366.80669093 Atomic (2738.56047s) started
T02 >> 1463098366.80993390 XC Correction (0.01071s) started
T02 << 1463098366.80996704 XC Correction (0.01075s) stopped
T02 << 1463098378.67023802 Atomic (2750.42402s) stopped
T02 >> 1463098378.67037702 Communicate (2032.42137s) started
T02 << 1463098388.82566094 Communicate (2042.57665s) stopped
T02 << 1463098388.82569599 Hamiltonian (14620.11828s) stopped
T02 >> 1463098388.82572103 LCAO eigensolver (24675.70383s) started
T02 >> 1463098388.82573509 Potential matrix (523.14569s) started
T02 << 1463098390.26269102 Potential matrix (524.58264s) stopped
T02 >> 1463098390.26279306 DistributedAtomicCorrection (282.50314s) started
T02 << 1463098391.07108092 DistributedAtomicCorrection (283.31143s) stopped
T02 >> 1463098391.07119894 Distribute overlap matrix (2548.75959s) started
T02 >> 1463098391.07122493 blocked summation (1856.95058s) started
T02 << 1463098396.63377690 blocked summation (1862.51313s) stopped
T02 >> 1463098396.64369893 Scalapack redistribute (688.29926s) started
T02 << 1463098398.50124002 Scalapack redistribute (690.15680s) stopped
T02 << 1463098398.50138497 Distribute overlap matrix (2556.18978s) stopped
T02 >> 1463098398.50557590 Blacs Orbital Layouts (20314.38763s) started
T02 >> 1463098398.51400495 General diagonalize (20202.85201s) started
T02 << 1463098455.68036699 General diagonalize (20260.01837s) stopped
T02 >> 1463098455.68041110 Redistribute coefs (1.72810s) started
T02 << 1463098455.68529892 Redistribute coefs (1.73299s) stopped
T02 >> 1463098455.68533897 Send coefs to domains (106.67059s) started
T02 << 1463098455.80597496 Send coefs to domains (106.79123s) stopped
T02 << 1463098455.80662394 Blacs Orbital Layouts (20371.68868s) stopped
T02 >> 1463098455.80665803 Calculate projections (1005.15451s) started
T02 << 1463098458.61294293 Calculate projections (1007.96079s) stopped
T02 << 1463098458.61336207 LCAO eigensolver (24745.49147s) stopped
T02 >> 1463098459.74071002 Density (5559.67625s) started
T02 >> 1463098459.74072599 Pseudo density (4591.90838s) started
T02 >> 1463098459.74368000 Calculate density matrix (4190.97972s) started
T02 << 1463098474.08092594 Calculate density matrix (4205.31697s) stopped
T02 >> 1463098474.08099389 Construct density (394.97862s) started
T02 << 1463098475.43013692 Construct density (396.32777s) stopped
T02 >> 1463098475.44665408 Symmetrize density (0.02458s) started
T02 << 1463098475.44671011 Symmetrize density (0.02463s) stopped
T02 << 1463098475.44899106 Pseudo density (4607.61664s) stopped
T02 >> 1463098475.44904399 Atomic density matrices (848.61390s) started
T02 << 1463098478.26752591 Atomic density matrices (851.43238s) stopped
T02 >> 1463098478.26757193 Multipole moments (3.45184s) started
T02 << 1463098478.28239799 Multipole moments (3.46667s) stopped
T02 >> 1463098478.28242111 Normalize (1.88623s) started
T02 << 1463098478.29106688 Normalize (1.89487s) stopped
T02 >> 1463098478.29112506 Mix (113.79272s) started
T02 << 1463098478.69597411 Mix (114.19757s) stopped
T02 << 1463098478.69602203 Density (5578.63156s) stopped
T02 >> 1463098478.69604611 Hamiltonian (14620.11829s) started
T02 >> 1463098478.69605994 vbar (7.18941s) started
T02 << 1463098478.71747088 vbar (7.21082s) stopped
T02 >> 1463098478.71757793 XC 3D grid (8192.14504s) started
T02 >> 1463098479.18713903 van der Waals (7925.91933s) started
T02 >> 1463098479.29458404 semilocal (1594.95153s) started
T02 << 1463098484.74422002 semilocal (1600.40116s) stopped
T02 >> 1463098484.81212592 redistribute (808.11647s) started
T02 << 1463098485.75363207 redistribute (809.05798s) stopped
T02 >> 1463098485.75373602 libvdwxc nonlocal (5470.63133s) started
T02 << 1463098504.14653492 libvdwxc nonlocal (5489.02413s) stopped
T02 >> 1463098504.14659190 redistribute (809.05801s) started
T02 << 1463098505.91683888 redistribute (810.82826s) stopped
T02 << 1463098505.91818905 van der Waals (7952.65038s) stopped
T02 << 1463098506.33179688 XC 3D grid (8219.75926s) stopped
T02 >> 1463098506.33185005 Poisson (1516.07999s) started
T02 << 1463098510.74087691 Poisson (1520.48901s) stopped
T02 >> 1463098510.74095011 Hartree integrate/restrict (111.61984s) started
T02 << 1463098510.77781010 Hartree integrate/restrict (111.65670s) stopped
T02 >> 1463098510.77788591 Hartree integrate/restrict (111.65675s) started
T02 << 1463098511.16095495 Hartree integrate/restrict (112.03982s) stopped
T02 >> 1463098511.16102910 Atomic (2750.42404s) started
T02 >> 1463098511.16366911 XC Correction (0.01076s) started
T02 << 1463098511.16368699 XC Correction (0.01078s) stopped
T02 << 1463098522.76539707 Atomic (2762.02841s) stopped
T02 >> 1463098522.76551294 Communicate (2042.57668s) started
T02 << 1463098532.93403411 Communicate (2052.74520s) stopped
T02 << 1463098532.93407106 Hamiltonian (14674.35632s) stopped
T02 >> 1463098532.93409491 LCAO eigensolver (24745.49148s) started
T02 >> 1463098532.93410707 Potential matrix (524.58270s) started
T02 << 1463098534.37614012 Potential matrix (526.02474s) stopped
T02 >> 1463098534.37621093 DistributedAtomicCorrection (283.31148s) started
T02 << 1463098535.17964411 DistributedAtomicCorrection (284.11491s) stopped
T02 >> 1463098535.17973900 Distribute overlap matrix (2556.18979s) started
T02 >> 1463098535.17976308 blocked summation (1862.51317s) started
T02 << 1463098540.70121193 blocked summation (1868.03462s) stopped
T02 >> 1463098540.71062493 Scalapack redistribute (690.15688s) started
T02 << 1463098542.70692801 Scalapack redistribute (692.15319s) stopped
T02 << 1463098542.70699692 Distribute overlap matrix (2563.71705s) stopped
T02 >> 1463098542.71172309 Blacs Orbital Layouts (20371.68870s) started
T02 >> 1463098542.71992493 General diagonalize (20260.01840s) started
T02 << 1463098599.77195692 General diagonalize (20317.07043s) stopped
T02 >> 1463098599.77200198 Redistribute coefs (1.73302s) started
T02 << 1463098599.77670789 Redistribute coefs (1.73773s) stopped
T02 >> 1463098599.77677011 Send coefs to domains (106.79126s) started
T02 << 1463098599.86624193 Send coefs to domains (106.88073s) stopped
T02 << 1463098599.86656404 Blacs Orbital Layouts (20428.84354s) stopped
T02 >> 1463098599.86660099 Calculate projections (1007.96085s) started
T02 << 1463098602.67354989 Calculate projections (1010.76779s) stopped
T02 << 1463098602.67387509 LCAO eigensolver (24815.23127s) stopped
T02 >> 1463098603.78567195 Density (5578.63157s) started
T02 >> 1463098603.78568697 Pseudo density (4607.61668s) started
T02 >> 1463098603.78867292 Calculate density matrix (4205.31701s) started
T02 << 1463098617.99922800 Calculate density matrix (4219.52757s) stopped
T02 >> 1463098617.99928403 Construct density (396.32782s) started
T02 << 1463098619.35252595 Construct density (397.68106s) stopped
T02 >> 1463098619.36927009 Symmetrize density (0.02465s) started
T02 << 1463098619.36932611 Symmetrize density (0.02471s) stopped
T02 << 1463098619.37159610 Pseudo density (4623.20259s) stopped
T02 >> 1463098619.37165689 Atomic density matrices (851.43241s) started
T02 << 1463098622.33997202 Atomic density matrices (854.40072s) stopped
T02 >> 1463098622.34001708 Multipole moments (3.46669s) started
T02 << 1463098622.35440397 Multipole moments (3.48108s) stopped
T02 >> 1463098622.35442901 Normalize (1.89492s) started
T02 << 1463098622.36164498 Normalize (1.90214s) stopped
T02 >> 1463098622.36169696 Mix (114.19761s) started
T02 << 1463098622.75294590 Mix (114.58886s) stopped
T02 << 1463098622.75301600 Density (5597.59892s) stopped
T02 >> 1463098622.75304794 Hamiltonian (14674.35633s) started
T02 >> 1463098622.75306392 vbar (7.21089s) started
T02 << 1463098622.77119589 vbar (7.22902s) stopped
T02 >> 1463098622.77129102 XC 3D grid (8219.75930s) started
T02 >> 1463098623.24776411 van der Waals (7952.65045s) started
T02 >> 1463098623.35519505 semilocal (1600.40124s) started
T02 << 1463098628.75106502 semilocal (1605.79711s) stopped
T02 >> 1463098628.82243896 redistribute (810.82831s) started
T02 << 1463098629.83097506 redistribute (811.83685s) stopped
T02 >> 1463098629.83107591 libvdwxc nonlocal (5489.02417s) started
T02 << 1463098648.74439692 libvdwxc nonlocal (5507.93749s) stopped
T02 >> 1463098648.74444604 redistribute (811.83688s) started
T02 << 1463098650.65402603 redistribute (813.74646s) stopped
T02 << 1463098650.65557003 van der Waals (7980.05826s) stopped
T02 << 1463098651.06872010 XC 3D grid (8248.05673s) stopped
T02 >> 1463098651.06877208 Poisson (1520.48907s) started
T02 << 1463098655.44894290 Poisson (1524.86924s) stopped
T02 >> 1463098655.44899893 Hartree integrate/restrict (112.03985s) started
T02 << 1463098655.48413801 Hartree integrate/restrict (112.07499s) stopped
T02 >> 1463098655.48425508 Hartree integrate/restrict (112.07507s) started
T02 << 1463098655.82428002 Hartree integrate/restrict (112.41509s) stopped
T02 >> 1463098655.82435393 Atomic (2762.02843s) started
T02 >> 1463098655.82700300 XC Correction (0.01079s) started
T02 << 1463098655.82702494 XC Correction (0.01081s) stopped
T02 << 1463098666.99122500 Atomic (2773.19530s) stopped
T02 >> 1463098666.99133897 Communicate (2052.74522s) started
T02 << 1463098676.83380008 Communicate (2062.58768s) stopped
T02 << 1463098676.83383703 Hamiltonian (14728.43712s) stopped
T02 >> 1463098676.83386207 LCAO eigensolver (24815.23128s) started
T02 >> 1463098676.83387494 Potential matrix (526.02478s) started
T02 << 1463098678.26728606 Potential matrix (527.45819s) stopped
T02 >> 1463098678.26735902 DistributedAtomicCorrection (284.11494s) started
T02 << 1463098679.08683991 DistributedAtomicCorrection (284.93443s) stopped
T02 >> 1463098679.08694410 Distribute overlap matrix (2563.71706s) started
T02 >> 1463098679.08696699 blocked summation (1868.03465s) started
T02 << 1463098684.63581991 blocked summation (1873.58350s) stopped
T02 >> 1463098684.64586091 Scalapack redistribute (692.15322s) started
T02 << 1463098686.51460290 Scalapack redistribute (694.02197s) stopped
T02 << 1463098686.51467800 Distribute overlap matrix (2571.14480s) stopped
T02 >> 1463098686.51913190 Blacs Orbital Layouts (20428.84356s) started
T02 >> 1463098686.52771306 General diagonalize (20317.07047s) started
T02 << 1463098740.24845695 General diagonalize (20370.79121s) stopped
T02 >> 1463098740.24850202 Redistribute coefs (1.73778s) started
T02 << 1463098740.25302792 Redistribute coefs (1.74230s) stopped
T02 >> 1463098740.25306797 Send coefs to domains (106.88076s) started
T02 << 1463098740.58216190 Send coefs to domains (107.20986s) stopped
T02 << 1463098740.58252311 Blacs Orbital Layouts (20482.90695s) stopped
T02 >> 1463098740.58256412 Calculate projections (1010.76785s) started
T02 << 1463098743.38726711 Calculate projections (1013.57255s) stopped
T02 << 1463098743.38758612 LCAO eigensolver (24881.78501s) stopped
T02 << 1463098744.49829507 SCF-cycle (45690.05150s) stopped
T02 >> 1463098748.88239193 Force calculation (5856.30819s) started
T02 >> 1463098748.88244200 LCAO forces (4725.76049s) started
T02 >> 1463098748.88278699 Initial (0.00156s) started
T02 << 1463098748.88279796 Initial (0.00157s) stopped
T02 >> 1463098748.88984489 Get density matrix (2522.91678s) started
T02 << 1463098758.04992294 Get density matrix (2532.07685s) stopped
T02 >> 1463098758.04997492 Potential (661.75434s) started
T02 << 1463098767.80204105 Potential (671.50640s) stopped
T02 >> 1463098767.80210090 Get density matrix (2532.07689s) started
T02 << 1463098795.80861998 Get density matrix (2560.08341s) stopped
T02 >> 1463098795.80868697 Prepare TCI loop (174.06730s) started
T02 >> 1463098795.80921006 Get neighbors (146.90288s) started
T02 << 1463098797.86545491 Get neighbors (148.95912s) stopped
T02 >> 1463098797.86651492 broadcast dH (27.08222s) started
T02 << 1463098798.57624602 broadcast dH (27.79195s) stopped
T02 << 1463098798.57628989 Prepare TCI loop (176.83491s) stopped
T02 >> 1463098798.57630992 Not so complicated loop (438.10862s) started
T02 << 1463098804.84140992 Not so complicated loop (444.37372s) stopped
T02 >> 1463098804.96586204 Complicated loop (918.43368s) started
T02 << 1463098818.24041605 Complicated loop (931.70823s) stopped
T02 >> 1463098818.25064111 Wait for sum (0.00741s) started
T02 << 1463098818.25072694 Wait for sum (0.00749s) stopped
T02 << 1463098818.25074196 LCAO forces (4795.12879s) stopped
T02 << 1463098836.46288395 Force calculation (5943.88868s) stopped
T02 >> 1463098836.48122907 Initialization (9334.33562s) started
T02 << 1463098836.48141503 Initialization (9334.33581s) stopped
T02 >> 1463098836.48166609 Initialization (9334.33582s) started
T02 << 1463098836.48180509 Initialization (9334.33596s) stopped
T02 >> 1463098836.48194003 Initialization (9334.33597s) started
T02 << 1463098836.48207498 Initialization (9334.33611s) stopped
T02 >> 1463098856.73148394 Initialization (9334.33613s) started
T02 >> 1463098856.92020392 Basic WFS set positions (8.81002s) started
T02 >> 1463098856.92022991 Redistribute (0.01881s) started
T02 << 1463098856.92036510 Redistribute (0.01895s) stopped
T02 << 1463098857.07610512 Basic WFS set positions (8.96592s) stopped
T02 >> 1463098857.07614589 Basis functions set positions (151.39129s) started
T02 << 1463098859.34178090 Basis functions set positions (153.65693s) stopped
T02 >> 1463098859.34604001 TCI: Calculate S, T, P (1399.45756s) started
T02 << 1463098880.62107801 TCI: Calculate S, T, P (1420.73260s) stopped
T02 >> 1463098880.62118292 blocked summation (2459.55882s) started
T02 << 1463098923.40376496 blocked summation (2502.34140s) stopped
T02 >> 1463098923.41257405 Scalapack redistribute (347.90253s) started
T02 << 1463098929.53525400 Scalapack redistribute (354.02521s) stopped
T02 >> 1463098929.53640294 blocked summation (2502.34144s) started
T02 << 1463098930.47777295 blocked summation (2503.28281s) stopped
T02 >> 1463098930.48702002 Scalapack redistribute (354.02524s) started
T02 << 1463098930.80610991 Scalapack redistribute (354.34433s) stopped
T02 >> 1463098930.80818701 Redistribute (0.09846s) started
T02 << 1463098930.80895996 Redistribute (0.09923s) stopped
T02 >> 1463098932.77135706 Redistribute (0.09925s) started
T02 << 1463098932.77195311 Redistribute (0.09984s) stopped
T02 >> 1463098932.78542304 LCAO WFS Initialize (4828.84827s) started
T02 >> 1463098932.78548694 Density initialize from wavefunctions (986.63150s) started
T02 >> 1463098932.79131699 Calculate density matrix (677.86239s) started
T02 << 1463098943.14195395 Calculate density matrix (688.21303s) stopped
T02 >> 1463098943.14201307 Construct density (91.06155s) started
T02 << 1463098944.48527694 Construct density (92.40481s) stopped
T02 >> 1463098944.49941492 Symmetrize density (0.00559s) started
T02 << 1463098944.49947405 Symmetrize density (0.00565s) stopped
T02 << 1463098947.74229789 Density initialize from wavefunctions (1001.58831s) stopped
T02 >> 1463098947.74251008 Hamiltonian (3841.21800s) started
T02 >> 1463098947.74252605 vbar (1.66921s) started
T02 << 1463098947.75667500 vbar (1.68336s) stopped
T02 >> 1463098947.75676703 XC 3D grid (1914.30397s) started
T02 >> 1463098948.35299611 van der Waals (1852.67754s) started
T02 >> 1463098948.45162201 semilocal (376.29742s) started
T02 << 1463098953.86532593 semilocal (381.71112s) stopped
T02 >> 1463098953.93754792 redistribute (184.77653s) started
T02 << 1463098954.92192292 redistribute (185.76091s) stopped
T02 >> 1463098954.92201805 libvdwxc nonlocal (1279.43080s) started
T02 << 1463098973.39354110 libvdwxc nonlocal (1297.90232s) stopped
T02 >> 1463098973.39359498 redistribute (185.76094s) started
T02 << 1463098975.22962499 redistribute (187.59697s) stopped
T02 << 1463098975.23093510 van der Waals (1879.55548s) stopped
T02 << 1463098975.65335798 XC 3D grid (1942.20056s) stopped
T02 >> 1463098975.65339804 Poisson (710.83588s) started
T02 << 1463098986.60700011 Poisson (721.78948s) stopped
T02 >> 1463098986.60710001 Hartree integrate/restrict (26.29466s) started
T02 << 1463098986.64324808 Hartree integrate/restrict (26.33081s) stopped
T02 >> 1463098986.64338803 Hartree integrate/restrict (26.33091s) started
T02 << 1463098986.99346709 Hartree integrate/restrict (26.68099s) stopped
T02 >> 1463098986.99356294 Atomic (694.61209s) started
T02 >> 1463098986.99677992 XC Correction (0.00266s) started
T02 << 1463098986.99679899 XC Correction (0.00268s) stopped
T02 << 1463098998.77810788 Atomic (706.39663s) stopped
T02 >> 1463098998.77828789 Communicate (493.45521s) started
T02 << 1463099009.28761196 Communicate (503.96453s) stopped
T02 << 1463099009.28765202 Hamiltonian (3902.76315s) stopped
T02 << 1463099009.28766704 LCAO WFS Initialize (4905.35052s) stopped
T02 << 1463099009.30002499 Initialization (9486.90467s) stopped
T02 >> 1463099009.32764101 SCF-cycle (45690.05152s) started
T02 >> 1463099009.32769108 LCAO eigensolver (24881.78503s) started
T02 >> 1463099009.32770395 Potential matrix (527.45823s) started
T02 << 1463099010.77245593 Potential matrix (528.90298s) stopped
T02 >> 1463099010.77252889 DistributedAtomicCorrection (284.93446s) started
T02 << 1463099011.58428693 DistributedAtomicCorrection (285.74622s) stopped
T02 >> 1463099011.58433199 Distribute overlap matrix (2571.14481s) started
T02 >> 1463099011.58437800 blocked summation (1873.58354s) started
T02 << 1463099017.34384298 blocked summation (1879.34300s) stopped
T02 >> 1463099017.35344696 Scalapack redistribute (694.02201s) started
T02 << 1463099018.91063094 Scalapack redistribute (695.57920s) stopped
T02 << 1463099018.91069698 Distribute overlap matrix (2578.47117s) stopped
T02 >> 1463099018.91535401 Blacs Orbital Layouts (20482.90696s) started
T02 >> 1463099018.92369294 General diagonalize (20370.79125s) started
T02 << 1463099076.43069506 General diagonalize (20428.29825s) stopped
T02 >> 1463099076.43074703 Redistribute coefs (1.74234s) started
T02 << 1463099076.43653202 Redistribute coefs (1.74812s) stopped
T02 >> 1463099076.43658304 Send coefs to domains (107.20990s) started
T02 << 1463099077.04434800 Send coefs to domains (107.81767s) stopped
T02 << 1463099077.04490805 Blacs Orbital Layouts (20541.03652s) stopped
T02 >> 1463099077.04494810 Calculate projections (1013.57260s) started
T02 << 1463099079.84793806 Calculate projections (1016.37559s) stopped
T02 << 1463099079.84837890 LCAO eigensolver (24952.30571s) stopped
T02 >> 1463099081.02598810 Density (5597.59893s) started
T02 >> 1463099081.02600408 Pseudo density (4623.20264s) started
T02 >> 1463099081.02886510 Calculate density matrix (4219.52761s) started
T02 << 1463099095.18854809 Calculate density matrix (4233.68729s) stopped
T02 >> 1463099095.18861699 Construct density (397.68111s) started
T02 << 1463099096.53681707 Construct density (399.02931s) stopped
T02 >> 1463099096.55337310 Symmetrize density (0.02472s) started
T02 << 1463099096.55344296 Symmetrize density (0.02479s) stopped
T02 << 1463099096.55578709 Pseudo density (4638.73242s) stopped
T02 >> 1463099096.55585408 Atomic density matrices (854.40075s) started
T02 << 1463099099.41507697 Atomic density matrices (857.25997s) stopped
T02 >> 1463099099.41511512 Multipole moments (3.48109s) started
T02 << 1463099099.43107700 Multipole moments (3.49706s) stopped
T02 >> 1463099099.43110204 Normalize (1.90217s) started
T02 << 1463099099.43726206 Normalize (1.90833s) stopped
T02 >> 1463099099.43730807 Mix (114.58893s) started
T02 << 1463099099.81068492 Mix (114.96231s) stopped
T02 << 1463099099.81073689 Density (5616.38368s) stopped
T02 >> 1463099099.81076288 Hamiltonian (14728.43713s) started
T02 >> 1463099099.81077695 vbar (7.22907s) started
T02 << 1463099099.82682395 vbar (7.24512s) stopped
T02 >> 1463099099.82690907 XC 3D grid (8248.05677s) started
T02 >> 1463099100.30925488 van der Waals (7980.05830s) started
T02 >> 1463099100.40608907 semilocal (1605.79723s) started
T02 << 1463099105.87897205 semilocal (1611.27012s) stopped
T02 >> 1463099105.94976592 redistribute (813.74654s) started
T02 << 1463099106.87145996 redistribute (814.66823s) stopped
T02 >> 1463099106.87150097 libvdwxc nonlocal (5507.93752s) started
T02 << 1463099125.53758311 libvdwxc nonlocal (5526.60360s) stopped
T02 >> 1463099125.53766990 redistribute (814.66826s) started
T02 << 1463099127.49675894 redistribute (816.62735s) stopped
T02 << 1463099127.49868488 van der Waals (8007.24773s) stopped
T02 << 1463099127.91225100 XC 3D grid (8276.14212s) stopped
T02 >> 1463099127.91229296 Poisson (1524.86928s) started
T02 << 1463099133.77348709 Poisson (1530.73048s) stopped
T02 >> 1463099133.77359796 Hartree integrate/restrict (112.41512s) started
T02 << 1463099133.81011105 Hartree integrate/restrict (112.45164s) stopped
T02 >> 1463099133.81017900 Hartree integrate/restrict (112.45168s) started
T02 << 1463099134.18801999 Hartree integrate/restrict (112.82952s) stopped
T02 >> 1463099134.18811202 Atomic (2773.19533s) started
T02 >> 1463099134.19121695 XC Correction (0.01083s) started
T02 << 1463099134.19123912 XC Correction (0.01085s) stopped
T02 << 1463099145.97595906 Atomic (2784.98317s) stopped
T02 >> 1463099145.97608805 Communicate (2062.58771s) started
T02 << 1463099156.35625005 Communicate (2072.96787s) stopped
T02 << 1463099156.35628510 Hamiltonian (14784.98265s) stopped
T02 >> 1463099156.35630989 LCAO eigensolver (24952.30573s) started
T02 >> 1463099156.35632205 Potential matrix (528.90303s) started
T02 << 1463099157.80258608 Potential matrix (530.34929s) stopped
T02 >> 1463099157.80265808 DistributedAtomicCorrection (285.74626s) started
T02 << 1463099158.61678505 DistributedAtomicCorrection (286.56038s) stopped
T02 >> 1463099158.61688709 Distribute overlap matrix (2578.47119s) started
T02 >> 1463099158.61691093 blocked summation (1879.34303s) started
T02 << 1463099164.36974311 blocked summation (1885.09587s) stopped
T02 >> 1463099164.37959099 Scalapack redistribute (695.57923s) started
T02 << 1463099165.99874711 Scalapack redistribute (697.19839s) stopped
T02 << 1463099165.99881101 Distribute overlap matrix (2585.85311s) stopped
T02 >> 1463099166.00496197 Blacs Orbital Layouts (20541.03654s) started
T02 >> 1463099166.01377892 General diagonalize (20428.29829s) started
T02 << 1463099220.38238907 General diagonalize (20482.66690s) stopped
T02 >> 1463099220.38243389 Redistribute coefs (1.74816s) started
T02 << 1463099220.38693500 Redistribute coefs (1.75266s) stopped
T02 >> 1463099220.38697505 Send coefs to domains (107.81772s) started
T02 << 1463099220.75135803 Send coefs to domains (108.18210s) stopped
T02 << 1463099220.75177598 Blacs Orbital Layouts (20595.78335s) stopped
T02 >> 1463099220.75180292 Calculate projections (1016.37565s) started
T02 << 1463099223.55113912 Calculate projections (1019.17499s) stopped
T02 << 1463099223.55150008 LCAO eigensolver (25019.50092s) stopped
T02 >> 1463099224.73106003 Density (5616.38369s) started
T02 >> 1463099224.73107600 Pseudo density (4638.73248s) started
T02 >> 1463099224.73353601 Calculate density matrix (4233.68733s) started
T02 << 1463099238.95137811 Calculate density matrix (4247.90518s) stopped
T02 >> 1463099238.95143509 Construct density (399.02938s) started
T02 << 1463099240.29151511 Construct density (400.36946s) stopped
T02 >> 1463099240.30545306 Symmetrize density (0.02481s) started
T02 << 1463099240.30551100 Symmetrize density (0.02487s) stopped
T02 << 1463099240.30746198 Pseudo density (4654.30886s) stopped
T02 >> 1463099240.30751801 Atomic density matrices (857.26000s) started
T02 << 1463099243.27056098 Atomic density matrices (860.22304s) stopped
T02 >> 1463099243.27060604 Multipole moments (3.49707s) started
T02 << 1463099243.28688908 Multipole moments (3.51336s) stopped
T02 >> 1463099243.28691292 Normalize (1.90837s) started
T02 << 1463099243.29280591 Normalize (1.91426s) stopped
T02 >> 1463099243.29285407 Mix (114.96236s) started
T02 << 1463099243.68824506 Mix (115.35775s) stopped
T02 << 1463099243.68829608 Density (5635.34093s) stopped
T02 >> 1463099243.68832397 Hamiltonian (14784.98267s) started
T02 >> 1463099243.68833899 vbar (7.24517s) started
T02 << 1463099243.71039605 vbar (7.26723s) stopped
T02 >> 1463099243.71051788 XC 3D grid (8276.14215s) started
T02 >> 1463099244.18648291 van der Waals (8007.24783s) started
T02 >> 1463099244.29408789 semilocal (1611.27020s) started
T02 << 1463099249.75149989 semilocal (1616.72761s) stopped
T02 >> 1463099249.81910110 redistribute (816.62739s) started
T02 << 1463099250.71403599 redistribute (817.52233s) stopped
T02 >> 1463099250.71417904 libvdwxc nonlocal (5526.60367s) started
T02 << 1463099269.72168303 libvdwxc nonlocal (5545.61118s) stopped
T02 >> 1463099269.72174001 redistribute (817.52236s) started
T02 << 1463099271.32853007 redistribute (819.12915s) stopped
T02 << 1463099271.33012390 van der Waals (8034.39148s) stopped
T02 << 1463099271.74468207 XC 3D grid (8304.17631s) stopped
T02 >> 1463099271.74474907 Poisson (1530.73057s) started
T02 << 1463099277.67068410 Poisson (1536.65650s) stopped
T02 >> 1463099277.67074800 Hartree integrate/restrict (112.82956s) started
T02 << 1463099277.71151590 Hartree integrate/restrict (112.87033s) stopped
T02 >> 1463099277.71157408 Hartree integrate/restrict (112.87037s) started
T02 << 1463099278.05330205 Hartree integrate/restrict (113.21209s) stopped
T02 >> 1463099278.05338502 Atomic (2784.98320s) started
T02 >> 1463099278.05606389 XC Correction (0.01086s) started
T02 << 1463099278.05608296 XC Correction (0.01088s) stopped
T02 << 1463099289.81819797 Atomic (2796.74802s) stopped
T02 >> 1463099289.81831098 Communicate (2072.96789s) started
T02 << 1463099300.18969798 Communicate (2083.33928s) stopped
T02 << 1463099300.18972492 Hamiltonian (14841.48407s) stopped
T02 >> 1463099300.18974710 LCAO eigensolver (25019.50094s) started
T02 >> 1463099300.18975902 Potential matrix (530.34933s) started
T02 << 1463099301.63097095 Potential matrix (531.79054s) stopped
T02 >> 1463099301.63104105 DistributedAtomicCorrection (286.56042s) started
T02 << 1463099302.44353390 DistributedAtomicCorrection (287.37291s) stopped
T02 >> 1463099302.44363189 Distribute overlap matrix (2585.85312s) started
T02 >> 1463099302.44365597 blocked summation (1885.09590s) started
T02 << 1463099308.29434204 blocked summation (1890.94658s) stopped
T02 >> 1463099308.30435395 Scalapack redistribute (697.19842s) started
T02 << 1463099309.84131694 Scalapack redistribute (698.73538s) stopped
T02 << 1463099309.84139109 Distribute overlap matrix (2593.25088s) stopped
T02 >> 1463099309.84559011 Blacs Orbital Layouts (20595.78337s) started
T02 >> 1463099309.85388994 General diagonalize (20482.66694s) started
T02 << 1463099366.84652090 General diagonalize (20539.65957s) stopped
T02 >> 1463099366.84656501 Redistribute coefs (1.75269s) started
T02 << 1463099366.85093307 Redistribute coefs (1.75706s) stopped
T02 >> 1463099366.85097408 Send coefs to domains (108.18214s) started
T02 << 1463099367.10603595 Send coefs to domains (108.43720s) stopped
T02 << 1463099367.10638595 Blacs Orbital Layouts (20653.04416s) stopped
T02 >> 1463099367.10642791 Calculate projections (1019.17503s) started
T02 << 1463099369.91114807 Calculate projections (1021.97975s) stopped
T02 << 1463099369.91150093 LCAO eigensolver (25089.22270s) stopped
T02 >> 1463099371.08624411 Density (5635.34094s) started
T02 >> 1463099371.08626008 Pseudo density (4654.30891s) started
T02 >> 1463099371.08852911 Calculate density matrix (4247.90522s) started
T02 << 1463099385.25471592 Calculate density matrix (4262.07140s) stopped
T02 >> 1463099385.25477195 Construct density (400.36951s) started
T02 << 1463099386.59327412 Construct density (401.70801s) stopped
T02 >> 1463099386.60720110 Symmetrize density (0.02489s) started
T02 << 1463099386.60725689 Symmetrize density (0.02494s) stopped
T02 << 1463099386.60920310 Pseudo density (4669.83185s) stopped
T02 >> 1463099386.60925794 Atomic density matrices (860.22307s) started
T02 << 1463099389.50539303 Atomic density matrices (863.11920s) stopped
T02 >> 1463099389.50543809 Multipole moments (3.51337s) started
T02 << 1463099389.51998091 Multipole moments (3.52792s) stopped
T02 >> 1463099389.52000499 Normalize (1.91430s) started
T02 << 1463099389.52585292 Normalize (1.92014s) stopped
T02 >> 1463099389.52590203 Mix (115.35780s) started
T02 << 1463099389.90091395 Mix (115.73281s) stopped
T02 << 1463099389.90097189 Density (5654.15567s) stopped
T02 >> 1463099389.90100193 Hamiltonian (14841.48408s) started
T02 >> 1463099389.90101790 vbar (7.26730s) started
T02 << 1463099389.92304993 vbar (7.28933s) stopped
T02 >> 1463099389.92319298 XC 3D grid (8304.17637s) started
T02 >> 1463099390.40582490 van der Waals (8034.39155s) started
T02 >> 1463099390.51505995 semilocal (1616.72768s) started
T02 << 1463099395.89191103 semilocal (1622.10453s) stopped
T02 >> 1463099395.95900893 redistribute (819.12924s) started
T02 << 1463099396.98298812 redistribute (820.15322s) stopped
T02 >> 1463099396.98313093 libvdwxc nonlocal (5545.61122s) started
T02 << 1463099415.81249094 libvdwxc nonlocal (5564.44058s) stopped
T02 >> 1463099415.81257701 redistribute (820.15326s) started
T02 << 1463099417.50832295 redistribute (821.84901s) stopped
T02 << 1463099417.50984001 van der Waals (8061.49557s) stopped
T02 << 1463099417.93049788 XC 3D grid (8332.18367s) stopped
T02 >> 1463099417.93055105 Poisson (1536.65655s) started
T02 << 1463099423.75651193 Poisson (1542.48251s) stopped
T02 >> 1463099423.75658393 Hartree integrate/restrict (113.21213s) started
T02 << 1463099423.80282402 Hartree integrate/restrict (113.25837s) stopped
T02 >> 1463099423.80288410 Hartree integrate/restrict (113.25841s) started
T02 << 1463099424.13968801 Hartree integrate/restrict (113.59521s) stopped
T02 >> 1463099424.13977695 Atomic (2796.74804s) started
T02 >> 1463099424.14299607 XC Correction (0.01089s) started
T02 << 1463099424.14302611 XC Correction (0.01092s) stopped
T02 << 1463099435.76005006 Atomic (2808.36831s) stopped
T02 >> 1463099435.76019311 Communicate (2083.33930s) started
T02 << 1463099446.10606599 Communicate (2093.68517s) stopped
T02 << 1463099446.10610890 Hamiltonian (14897.68919s) stopped
T02 >> 1463099446.10613704 LCAO eigensolver (25089.22271s) started
T02 >> 1463099446.10614991 Potential matrix (531.79058s) started
T02 << 1463099447.55634499 Potential matrix (533.24078s) stopped
T02 >> 1463099447.55644608 DistributedAtomicCorrection (287.37295s) started
T02 << 1463099448.39997196 DistributedAtomicCorrection (288.21647s) stopped
T02 >> 1463099448.40009689 Distribute overlap matrix (2593.25089s) started
T02 >> 1463099448.40012193 blocked summation (1890.94662s) started
T02 << 1463099454.17918801 blocked summation (1896.72568s) stopped
T02 >> 1463099454.18935394 Scalapack redistribute (698.73542s) started
T02 << 1463099455.77068806 Scalapack redistribute (700.31675s) stopped
T02 << 1463099455.77079105 Distribute overlap matrix (2600.62159s) stopped
T02 >> 1463099455.77541208 Blacs Orbital Layouts (20653.04418s) started
T02 >> 1463099455.78375697 General diagonalize (20539.65960s) started
T02 << 1463099515.57479191 General diagonalize (20599.45064s) stopped
T02 >> 1463099515.57484508 Redistribute coefs (1.75709s) started
T02 << 1463099515.58039689 Redistribute coefs (1.76264s) stopped
T02 >> 1463099515.58045912 Send coefs to domains (108.43725s) started
T02 << 1463099516.23950291 Send coefs to domains (109.09629s) stopped
T02 << 1463099516.23992300 Blacs Orbital Layouts (20713.50869s) stopped
T02 >> 1463099516.23996091 Calculate projections (1021.97980s) started
T02 << 1463099519.03808093 Calculate projections (1024.77792s) stopped
T02 << 1463099519.03849101 LCAO eigensolver (25162.15507s) stopped
T02 >> 1463099520.19003701 Density (5654.15568s) started
T02 >> 1463099520.19005108 Pseudo density (4669.83190s) started
T02 >> 1463099520.19299603 Calculate density matrix (4262.07144s) started
T02 << 1463099534.38722110 Calculate density matrix (4276.26566s) stopped
T02 >> 1463099534.38727999 Construct density (401.70806s) started
T02 << 1463099535.72448206 Construct density (403.04526s) stopped
T02 >> 1463099535.73879910 Symmetrize density (0.02496s) started
T02 << 1463099535.73885489 Symmetrize density (0.02502s) stopped
T02 << 1463099535.74079204 Pseudo density (4685.38264s) stopped
T02 >> 1463099535.74084592 Atomic density matrices (863.11923s) started
T02 << 1463099538.58855104 Atomic density matrices (865.96693s) stopped
T02 >> 1463099538.58859491 Multipole moments (3.52793s) started
T02 << 1463099538.60329199 Multipole moments (3.54263s) stopped
T02 >> 1463099538.60331607 Normalize (1.92018s) started
T02 << 1463099538.60950589 Normalize (1.92637s) stopped
T02 >> 1463099538.60959792 Mix (115.73287s) started
T02 << 1463099539.01857805 Mix (116.14185s) stopped
T02 << 1463099539.01864004 Density (5672.98429s) stopped
T02 >> 1463099539.01866603 Hamiltonian (14897.68920s) started
T02 >> 1463099539.01868105 vbar (7.28941s) started
T02 << 1463099539.03639793 vbar (7.30713s) stopped
T02 >> 1463099539.03648806 XC 3D grid (8332.18371s) started
T02 >> 1463099539.59293890 van der Waals (8061.49561s) started
T02 >> 1463099539.68584394 semilocal (1622.10463s) started
T02 << 1463099545.04571199 semilocal (1627.46450s) stopped
T02 >> 1463099545.12018204 redistribute (821.84911s) started
T02 << 1463099546.16347504 redistribute (822.89240s) stopped
T02 >> 1463099546.16357899 libvdwxc nonlocal (5564.44063s) started
T02 << 1463099564.22584605 libvdwxc nonlocal (5582.50290s) stopped
T02 >> 1463099564.22592306 redistribute (822.89243s) started
T02 << 1463099566.17852092 redistribute (824.84503s) stopped
T02 << 1463099566.18012190 van der Waals (8088.08280s) stopped
T02 << 1463099566.59633493 XC 3D grid (8359.74356s) stopped
T02 >> 1463099566.59637594 Poisson (1542.48256s) started
T02 << 1463099570.95618606 Poisson (1546.84237s) stopped
T02 >> 1463099570.95626593 Hartree integrate/restrict (113.59525s) started
T02 << 1463099570.99007297 Hartree integrate/restrict (113.62906s) stopped
T02 >> 1463099570.99014711 Hartree integrate/restrict (113.62911s) started
T02 << 1463099571.36218405 Hartree integrate/restrict (114.00114s) stopped
T02 >> 1463099571.36226296 Atomic (2808.36834s) started
T02 >> 1463099571.36498189 XC Correction (0.01094s) started
T02 << 1463099571.36500001 XC Correction (0.01095s) stopped
T02 << 1463099582.48323989 Atomic (2819.48932s) stopped
T02 >> 1463099582.48335791 Communicate (2093.68520s) started
T02 << 1463099593.05480909 Communicate (2104.25665s) stopped
T02 << 1463099593.05484605 Hamiltonian (14951.72538s) stopped
T02 >> 1463099593.05486989 LCAO eigensolver (25162.15509s) started
T02 >> 1463099593.05488300 Potential matrix (533.24084s) started
T02 << 1463099594.49962807 Potential matrix (534.68558s) stopped
T02 >> 1463099594.49969697 DistributedAtomicCorrection (288.21651s) started
T02 << 1463099595.31808090 DistributedAtomicCorrection (289.03489s) stopped
T02 >> 1463099595.31818509 Distribute overlap matrix (2600.62160s) started
T02 >> 1463099595.31820798 blocked summation (1896.72572s) started
T02 << 1463099601.05404997 blocked summation (1902.46156s) stopped
T02 >> 1463099601.06386304 Scalapack redistribute (700.31681s) started
T02 << 1463099602.61745691 Scalapack redistribute (701.87041s) stopped
T02 << 1463099602.61755395 Distribute overlap matrix (2607.92097s) stopped
T02 >> 1463099602.62154508 Blacs Orbital Layouts (20713.50871s) started
T02 >> 1463099602.62986302 General diagonalize (20599.45068s) started
T02 << 1463099658.90637398 General diagonalize (20655.72719s) stopped
T02 >> 1463099658.90641689 Redistribute coefs (1.76269s) started
T02 << 1463099658.91121888 Redistribute coefs (1.76750s) stopped
T02 >> 1463099658.91125894 Send coefs to domains (109.09633s) started
T02 << 1463099660.21855307 Send coefs to domains (110.40362s) stopped
T02 << 1463099660.21887493 Blacs Orbital Layouts (20771.10604s) stopped
T02 >> 1463099660.21891093 Calculate projections (1024.77797s) started
T02 << 1463099663.01779199 Calculate projections (1027.57685s) stopped
T02 << 1463099663.01814890 LCAO eigensolver (25232.11837s) stopped
T02 << 1463099664.17118001 SCF-cycle (46344.89506s) stopped
T02 >> 1463099668.51545811 Force calculation (5943.88871s) started
T02 >> 1463099668.51550603 LCAO forces (4795.12880s) started
T02 >> 1463099668.51585007 Initial (0.00158s) started
T02 << 1463099668.51586103 Initial (0.00159s) stopped
T02 >> 1463099668.52291107 Get density matrix (2560.08345s) started
T02 << 1463099677.72230411 Get density matrix (2569.28285s) stopped
T02 >> 1463099677.72235107 Potential (671.50645s) started
T02 << 1463099687.46714807 Potential (681.25124s) stopped
T02 >> 1463099687.46720791 Get density matrix (2569.28288s) started
T02 << 1463099715.23300409 Get density matrix (2597.04868s) stopped
T02 >> 1463099715.23311090 Prepare TCI loop (176.83492s) started
T02 >> 1463099715.23353601 Get neighbors (148.95918s) started
T02 << 1463099717.29164004 Get neighbors (151.01729s) stopped
T02 >> 1463099717.29210711 broadcast dH (27.79198s) started
T02 << 1463099718.02093792 broadcast dH (28.52081s) stopped
T02 << 1463099718.02098107 Prepare TCI loop (179.62279s) stopped
T02 >> 1463099718.02099991 Not so complicated loop (444.37375s) started
T02 << 1463099724.28415203 Not so complicated loop (450.63690s) stopped
T02 >> 1463099724.40573096 Complicated loop (931.70827s) started
T02 << 1463099737.65901208 Complicated loop (944.96155s) stopped
T02 >> 1463099737.66793990 Wait for sum (0.00751s) started
T02 << 1463099737.66802096 Wait for sum (0.00759s) stopped
T02 << 1463099737.66803503 LCAO forces (4864.28133s) stopped
T02 << 1463099754.74924803 Force calculation (6030.12250s) stopped
T02 >> 1463099754.76758695 Initialization (9486.90469s) started
T02 << 1463099754.76777005 Initialization (9486.90487s) stopped
T02 >> 1463099754.76801896 Initialization (9486.90489s) started
T02 << 1463099754.76815701 Initialization (9486.90502s) stopped
T02 >> 1463099754.76829410 Initialization (9486.90504s) started
T02 << 1463099754.76842809 Initialization (9486.90517s) stopped
T02 >> 1463099775.09270597 Initialization (9486.90519s) started
T02 >> 1463099775.21335196 Basic WFS set positions (8.96595s) started
T02 >> 1463099775.21337700 Redistribute (0.01896s) started
T02 << 1463099775.21871400 Redistribute (0.02430s) stopped
T02 << 1463099775.37579489 Basic WFS set positions (9.12839s) stopped
T02 >> 1463099775.37584901 Basis functions set positions (153.65696s) started
T02 << 1463099777.69228601 Basis functions set positions (155.97339s) stopped
T02 >> 1463099777.69617105 TCI: Calculate S, T, P (1420.73263s) started
T02 << 1463099799.31169605 TCI: Calculate S, T, P (1442.34816s) stopped
T02 >> 1463099799.31180191 blocked summation (2503.28285s) started
T02 << 1463099843.61669588 blocked summation (2547.58774s) stopped
T02 >> 1463099843.62646604 Scalapack redistribute (354.34438s) started
T02 << 1463099847.35779095 Scalapack redistribute (358.07571s) stopped
T02 >> 1463099847.35869694 blocked summation (2547.58780s) started
T02 << 1463099848.18748593 blocked summation (2548.41659s) stopped
T02 >> 1463099848.19615507 Scalapack redistribute (358.07574s) started
T02 << 1463099848.56164408 Scalapack redistribute (358.44123s) stopped
T02 >> 1463099848.56381702 Redistribute (0.09986s) started
T02 << 1463099848.56461406 Redistribute (0.10066s) stopped
T02 >> 1463099850.29987097 Redistribute (0.10068s) started
T02 << 1463099850.30165911 Redistribute (0.10247s) stopped
T02 >> 1463099850.31733894 LCAO WFS Initialize (4905.35053s) started
T02 >> 1463099850.31738210 Density initialize from wavefunctions (1001.58837s) started
T02 >> 1463099850.32317901 Calculate density matrix (688.21307s) started
T02 << 1463099860.19944096 Calculate density matrix (698.08933s) stopped
T02 >> 1463099860.19949603 Construct density (92.40486s) started
T02 << 1463099861.54050589 Construct density (93.74587s) stopped
T02 >> 1463099861.55476809 Symmetrize density (0.00567s) started
T02 << 1463099861.55482411 Symmetrize density (0.00572s) stopped
T02 << 1463099864.73418188 Density initialize from wavefunctions (1016.00516s) stopped
T02 >> 1463099864.73442006 Hamiltonian (3902.76316s) started
T02 >> 1463099864.73443699 vbar (1.68341s) started
T02 << 1463099864.74871707 vbar (1.69769s) stopped
T02 >> 1463099864.74879909 XC 3D grid (1942.20059s) started
T02 >> 1463099865.28877211 van der Waals (1879.55554s) started
T02 >> 1463099865.38749599 semilocal (381.71123s) started
T02 << 1463099870.78784609 semilocal (387.11158s) stopped
T02 >> 1463099870.86588502 redistribute (187.59701s) started
T02 << 1463099871.86206889 redistribute (188.59320s) stopped
T02 >> 1463099871.86211109 libvdwxc nonlocal (1297.90236s) started
T02 << 1463099890.26375508 libvdwxc nonlocal (1316.30401s) stopped
T02 >> 1463099890.26379895 redistribute (188.59323s) started
T02 << 1463099892.20832205 redistribute (190.53775s) stopped
T02 << 1463099892.20974588 van der Waals (1906.47652s) stopped
T02 << 1463099892.62043309 XC 3D grid (1970.07222s) stopped
T02 >> 1463099892.62047291 Poisson (721.78956s) started
T02 << 1463099902.22334695 Poisson (731.39243s) stopped
T02 >> 1463099902.22344303 Hartree integrate/restrict (26.68104s) started
T02 << 1463099902.26122808 Hartree integrate/restrict (26.71883s) stopped
T02 >> 1463099902.26135302 Hartree integrate/restrict (26.71891s) started
T02 << 1463099902.58797002 Hartree integrate/restrict (27.04553s) stopped
T02 >> 1463099902.58804893 Atomic (706.39665s) started
T02 >> 1463099902.59169292 XC Correction (0.00269s) started
T02 << 1463099902.59171391 XC Correction (0.00271s) stopped
T02 << 1463099915.01504111 Atomic (718.82365s) stopped
T02 >> 1463099915.01522398 Communicate (503.96456s) started
T02 << 1463099924.47125602 Communicate (513.42059s) stopped
T02 << 1463099924.47129011 Hamiltonian (3962.50003s) stopped
T02 << 1463099924.47130299 LCAO WFS Initialize (4979.50450s) stopped
T02 << 1463099924.48371506 Initialization (9636.29620s) stopped
T02 >> 1463099924.51101804 SCF-cycle (46344.89508s) started
T02 >> 1463099924.51106811 LCAO eigensolver (25232.11838s) started
T02 >> 1463099924.51108193 Potential matrix (534.68562s) started
T02 << 1463099925.95676804 Potential matrix (536.13131s) stopped
T02 >> 1463099925.95683694 DistributedAtomicCorrection (289.03493s) started
T02 << 1463099926.75763011 DistributedAtomicCorrection (289.83573s) stopped
T02 >> 1463099926.75767589 Distribute overlap matrix (2607.92098s) started
T02 >> 1463099926.75771904 blocked summation (1902.46159s) started
T02 << 1463099932.48473191 blocked summation (1908.18860s) stopped
T02 >> 1463099932.49437904 Scalapack redistribute (701.87047s) started
T02 << 1463099934.01422596 Scalapack redistribute (703.39031s) stopped
T02 << 1463099934.01429105 Distribute overlap matrix (2615.17760s) stopped
T02 >> 1463099934.01855993 Blacs Orbital Layouts (20771.10606s) started
T02 >> 1463099934.02704811 General diagonalize (20655.72723s) started
T02 << 1463099994.96861410 General diagonalize (20716.66880s) stopped
T02 >> 1463099994.96866989 Redistribute coefs (1.76753s) started
T02 << 1463099994.97431588 Redistribute coefs (1.77317s) stopped
T02 >> 1463099994.97436309 Send coefs to domains (110.40366s) started
T02 << 1463099996.06364608 Send coefs to domains (111.49294s) stopped
T02 << 1463099996.06409311 Blacs Orbital Layouts (20833.15160s) stopped
T02 >> 1463099996.06412411 Calculate projections (1027.57690s) started
T02 << 1463099998.89261794 Calculate projections (1030.40540s) stopped
T02 << 1463099998.89297009 LCAO eigensolver (25306.50029s) stopped
T02 >> 1463100000.00536895 Density (5672.98430s) started
T02 >> 1463100000.00538397 Pseudo density (4685.38268s) started
T02 >> 1463100000.00792599 Calculate density matrix (4276.26570s) started
T02 << 1463100014.19444108 Calculate density matrix (4290.45222s) stopped
T02 >> 1463100014.19449806 Construct density (403.04531s) started
T02 << 1463100015.53397107 Construct density (404.38478s) stopped
T02 >> 1463100015.54829192 Symmetrize density (0.02503s) started
T02 << 1463100015.54834795 Symmetrize density (0.02509s) stopped
T02 << 1463100015.55025411 Pseudo density (4700.92755s) stopped
T02 >> 1463100015.55031300 Atomic density matrices (865.96696s) started
T02 << 1463100018.45329499 Atomic density matrices (868.86994s) stopped
T02 >> 1463100018.45332694 Multipole moments (3.54264s) started
T02 << 1463100018.46828198 Multipole moments (3.55760s) stopped
T02 >> 1463100018.46830606 Normalize (1.92645s) started
T02 << 1463100018.47428703 Normalize (1.93243s) stopped
T02 >> 1463100018.47433805 Mix (116.14191s) started
T02 << 1463100018.81039190 Mix (116.47796s) stopped
T02 << 1463100018.81045699 Density (5691.78939s) stopped
T02 >> 1463100018.81048393 Hamiltonian (14951.72539s) started
T02 >> 1463100018.81049895 vbar (7.30718s) started
T02 << 1463100018.82678103 vbar (7.32346s) stopped
T02 >> 1463100018.82690406 XC 3D grid (8359.74359s) started
T02 >> 1463100019.44215298 van der Waals (8088.08287s) started
T02 >> 1463100019.54036498 semilocal (1627.46459s) started
T02 << 1463100024.89626408 semilocal (1632.82049s) stopped
T02 >> 1463100024.96919990 redistribute (824.84507s) started
T02 << 1463100025.99175596 redistribute (825.86763s) stopped
T02 >> 1463100025.99179912 libvdwxc nonlocal (5582.50295s) started
T02 << 1463100044.37639689 libvdwxc nonlocal (5600.88755s) stopped
T02 >> 1463100044.37645507 redistribute (825.86766s) started
T02 << 1463100046.20301890 redistribute (827.69422s) stopped
T02 << 1463100046.20451403 van der Waals (8114.84523s) stopped
T02 << 1463100046.61401892 XC 3D grid (8387.53071s) stopped
T02 >> 1463100046.61406112 Poisson (1546.84244s) started
T02 << 1463100050.96540499 Poisson (1551.19378s) stopped
T02 >> 1463100050.96546197 Hartree integrate/restrict (114.00118s) started
T02 << 1463100051.00069499 Hartree integrate/restrict (114.03641s) stopped
T02 >> 1463100051.00075889 Hartree integrate/restrict (114.03645s) started
T02 << 1463100051.33106494 Hartree integrate/restrict (114.36676s) stopped
T02 >> 1463100051.33116889 Atomic (2819.48935s) started
T02 >> 1463100051.33398104 XC Correction (0.01097s) started
T02 << 1463100051.33399892 XC Correction (0.01098s) stopped
T02 << 1463100063.74301291 Atomic (2831.90119s) stopped
T02 >> 1463100063.74313688 Communicate (2104.25668s) started
T02 << 1463100073.33005595 Communicate (2113.84360s) stopped
T02 << 1463100073.33008790 Hamiltonian (15006.24500s) stopped
T02 >> 1463100073.33011103 LCAO eigensolver (25306.50030s) started
T02 >> 1463100073.33012295 Potential matrix (536.13135s) started
T02 << 1463100074.77201104 Potential matrix (537.57324s) stopped
T02 >> 1463100074.77208090 DistributedAtomicCorrection (289.83576s) started
T02 << 1463100075.57922292 DistributedAtomicCorrection (290.64290s) stopped
T02 >> 1463100075.57932496 Distribute overlap matrix (2615.17761s) started
T02 >> 1463100075.57934809 blocked summation (1908.18864s) started
T02 << 1463100081.39931297 blocked summation (1914.00860s) stopped
T02 >> 1463100081.40969706 Scalapack redistribute (703.39036s) started
T02 << 1463100082.82340693 Scalapack redistribute (704.80407s) stopped
T02 << 1463100082.82349801 Distribute overlap matrix (2622.42178s) stopped
T02 >> 1463100082.82782793 Blacs Orbital Layouts (20833.15161s) started
T02 >> 1463100082.83619690 General diagonalize (20716.66884s) started
T02 << 1463100137.56798792 General diagonalize (20771.40063s) stopped
T02 >> 1463100137.56803894 Redistribute coefs (1.77321s) started
T02 << 1463100137.57343602 Redistribute coefs (1.77861s) stopped
T02 >> 1463100137.57348490 Send coefs to domains (111.49299s) started
T02 << 1463100138.40338898 Send coefs to domains (112.32289s) stopped
T02 << 1463100138.40374804 Blacs Orbital Layouts (20888.72754s) stopped
T02 >> 1463100138.40377903 Calculate projections (1030.40545s) started
T02 << 1463100141.23295593 Calculate projections (1033.23462s) stopped
T02 << 1463100141.23329711 LCAO eigensolver (25374.40349s) stopped
T02 >> 1463100142.34475708 Density (5691.78940s) started
T02 >> 1463100142.34477210 Pseudo density (4700.92760s) started
T02 >> 1463100142.34689212 Calculate density matrix (4290.45226s) started
T02 << 1463100156.52069592 Calculate density matrix (4304.62606s) stopped
T02 >> 1463100156.52075410 Construct density (404.38484s) started
T02 << 1463100157.86237788 Construct density (405.72646s) stopped
T02 >> 1463100157.87671494 Symmetrize density (0.02511s) started
T02 << 1463100157.87677097 Symmetrize density (0.02516s) stopped
T02 << 1463100157.87869692 Pseudo density (4716.46152s) stopped
T02 >> 1463100157.87875700 Atomic density matrices (868.86996s) started
T02 << 1463100160.82807112 Atomic density matrices (871.81928s) stopped
T02 >> 1463100160.82811689 Multipole moments (3.55762s) started
T02 << 1463100160.84455609 Multipole moments (3.57406s) stopped
T02 >> 1463100160.84457994 Normalize (1.93246s) started
T02 << 1463100160.85053992 Normalize (1.93842s) stopped
T02 >> 1463100160.85058403 Mix (116.47802s) started
T02 << 1463100161.21755791 Mix (116.84500s) stopped
T02 << 1463100161.21762300 Density (5710.66227s) stopped
T02 >> 1463100161.21765208 Hamiltonian (15006.24501s) started
T02 >> 1463100161.21766710 vbar (7.32354s) started
T02 << 1463100161.23617601 vbar (7.34205s) stopped
T02 >> 1463100161.23628402 XC 3D grid (8387.53074s) started
T02 >> 1463100161.71423888 van der Waals (8114.84528s) started
T02 >> 1463100161.81608200 semilocal (1632.82058s) started
T02 << 1463100167.19214106 semilocal (1638.19664s) stopped
T02 >> 1463100167.27044010 redistribute (827.69426s) started
T02 << 1463100168.27289510 redistribute (828.69672s) stopped
T02 >> 1463100168.27300191 libvdwxc nonlocal (5600.88760s) started
T02 << 1463100186.56316400 libvdwxc nonlocal (5619.17776s) stopped
T02 >> 1463100186.56323195 redistribute (828.69675s) started
T02 << 1463100188.49895811 redistribute (830.63247s) stopped
T02 << 1463100188.50036192 van der Waals (8141.63140s) stopped
T02 << 1463100188.92265892 XC 3D grid (8415.21711s) stopped
T02 >> 1463100188.92270303 Poisson (1551.19382s) started
T02 << 1463100193.53716898 Poisson (1555.80828s) stopped
T02 >> 1463100193.53727198 Hartree integrate/restrict (114.36681s) started
T02 << 1463100193.57517910 Hartree integrate/restrict (114.40472s) stopped
T02 >> 1463100193.57524896 Hartree integrate/restrict (114.40476s) started
T02 << 1463100193.90882397 Hartree integrate/restrict (114.73834s) stopped
T02 >> 1463100193.90890598 Atomic (2831.90122s) started
T02 >> 1463100193.91157794 XC Correction (0.01100s) started
T02 << 1463100193.91159606 XC Correction (0.01101s) stopped
T02 << 1463100206.32775807 Atomic (2844.32007s) stopped
T02 >> 1463100206.32787490 Communicate (2113.84362s) started
T02 << 1463100215.77479506 Communicate (2123.29054s) stopped
T02 << 1463100215.77482390 Hamiltonian (15060.80218s) stopped
T02 >> 1463100215.77484608 LCAO eigensolver (25374.40351s) started
T02 >> 1463100215.77485800 Potential matrix (537.57327s) started
T02 << 1463100217.22220612 Potential matrix (539.02062s) stopped
T02 >> 1463100217.22227597 DistributedAtomicCorrection (290.64294s) started
T02 << 1463100218.03499389 DistributedAtomicCorrection (291.45566s) stopped
T02 >> 1463100218.03509212 Distribute overlap matrix (2622.42180s) started
T02 >> 1463100218.03511596 blocked summation (1914.00863s) started
T02 << 1463100223.77580190 blocked summation (1919.74932s) stopped
T02 >> 1463100223.78493810 Scalapack redistribute (704.80413s) started
T02 << 1463100225.35852098 Scalapack redistribute (706.37771s) stopped
T02 << 1463100225.35858893 Distribute overlap matrix (2629.74529s) stopped
T02 >> 1463100225.36296296 Blacs Orbital Layouts (20888.72755s) started
T02 >> 1463100225.37154698 General diagonalize (20771.40067s) started
T02 << 1463100284.17585206 General diagonalize (20830.20498s) stopped
T02 >> 1463100284.17589593 Redistribute coefs (1.77864s) started
T02 << 1463100284.18056607 Redistribute coefs (1.78331s) stopped
T02 >> 1463100284.18061090 Send coefs to domains (112.32294s) started
T02 << 1463100284.29233503 Send coefs to domains (112.43466s) stopped
T02 << 1463100284.29277802 Blacs Orbital Layouts (20947.65737s) stopped
T02 >> 1463100284.29281592 Calculate projections (1033.23468s) started
T02 << 1463100287.12507200 Calculate projections (1036.06693s) stopped
T02 << 1463100287.12525606 LCAO eigensolver (25445.75392s) stopped
T02 >> 1463100288.26589799 Density (5710.66228s) started
T02 >> 1463100288.26591396 Pseudo density (4716.46157s) started
T02 >> 1463100288.26747608 Calculate density matrix (4304.62611s) started
T02 << 1463100302.48359394 Calculate density matrix (4318.84222s) stopped
T02 >> 1463100302.48365498 Construct density (405.72651s) started
T02 << 1463100303.82709503 Construct density (407.06995s) stopped
T02 >> 1463100303.84122610 Symmetrize density (0.02518s) started
T02 << 1463100303.84128404 Symmetrize density (0.02524s) stopped
T02 << 1463100303.84313893 Pseudo density (4732.03880s) stopped
T02 >> 1463100303.84319496 Atomic density matrices (871.81930s) started
T02 << 1463100306.73313498 Atomic density matrices (874.70924s) stopped
T02 >> 1463100306.73318005 Multipole moments (3.57407s) started
T02 << 1463100306.74801993 Multipole moments (3.58891s) stopped
T02 >> 1463100306.74804401 Normalize (1.93845s) started
T02 << 1463100306.75394011 Normalize (1.94435s) stopped
T02 >> 1463100306.75398993 Mix (116.84506s) started
T02 << 1463100307.14866805 Mix (117.23974s) stopped
T02 << 1463100307.14872599 Density (5729.54511s) stopped
T02 >> 1463100307.14875102 Hamiltonian (15060.80219s) started
T02 >> 1463100307.14876509 vbar (7.34211s) started
T02 << 1463100307.16751909 vbar (7.36086s) stopped
T02 >> 1463100307.16764092 XC 3D grid (8415.21715s) started
T02 >> 1463100307.69947100 van der Waals (8141.63145s) started
T02 >> 1463100307.80069804 semilocal (1638.19672s) started
T02 << 1463100313.22759604 semilocal (1643.62362s) stopped
T02 >> 1463100313.29639292 redistribute (830.63252s) started
T02 << 1463100314.27800012 redistribute (831.61413s) stopped
T02 >> 1463100314.27811694 libvdwxc nonlocal (5619.17781s) started
T02 << 1463100332.26732111 libvdwxc nonlocal (5637.16701s) stopped
T02 >> 1463100332.26740098 redistribute (831.61416s) started
T02 << 1463100334.20020509 redistribute (833.54697s) stopped
T02 << 1463100334.20132899 van der Waals (8168.13331s) stopped
T02 << 1463100334.61947703 XC 3D grid (8442.66898s) stopped
T02 >> 1463100334.61952090 Poisson (1555.80837s) started
T02 << 1463100339.15904808 Poisson (1560.34789s) stopped
T02 >> 1463100339.15921307 Hartree integrate/restrict (114.73837s) started
T02 << 1463100339.21851993 Hartree integrate/restrict (114.79768s) stopped
T02 >> 1463100339.21861100 Hartree integrate/restrict (114.79774s) started
T02 << 1463100339.53517509 Hartree integrate/restrict (115.11431s) stopped
T02 >> 1463100339.53526306 Atomic (2844.32009s) started
T02 >> 1463100339.53870392 XC Correction (0.01103s) started
T02 << 1463100339.53872609 XC Correction (0.01105s) stopped
T02 << 1463100351.75445700 Atomic (2856.53928s) stopped
T02 >> 1463100351.75459695 Communicate (2123.29056s) started
T02 << 1463100361.28515100 Communicate (2132.82111s) stopped
T02 << 1463100361.28519297 Hamiltonian (15114.93864s) stopped
T02 >> 1463100361.28521895 LCAO eigensolver (25445.75394s) started
T02 >> 1463100361.28523397 Potential matrix (539.02066s) started
T02 << 1463100362.72239494 Potential matrix (540.45782s) stopped
T02 >> 1463100362.72249699 DistributedAtomicCorrection (291.45569s) started
T02 << 1463100363.53723907 DistributedAtomicCorrection (292.27044s) stopped
T02 >> 1463100363.53736806 Distribute overlap matrix (2629.74530s) started
T02 >> 1463100363.53739405 blocked summation (1919.74935s) started
T02 << 1463100369.30689597 blocked summation (1925.51885s) stopped
T02 >> 1463100369.31648588 Scalapack redistribute (706.37775s) started
T02 << 1463100370.79366803 Scalapack redistribute (707.85493s) stopped
T02 << 1463100370.79374790 Distribute overlap matrix (2637.00168s) stopped
T02 >> 1463100370.79824805 Blacs Orbital Layouts (20947.65739s) started
T02 >> 1463100370.80671406 General diagonalize (20830.20501s) started
T02 << 1463100427.39017010 General diagonalize (20886.78847s) stopped
T02 >> 1463100427.39022303 Redistribute coefs (1.78335s) started
T02 << 1463100427.39554906 Redistribute coefs (1.78867s) stopped
T02 >> 1463100427.39560008 Send coefs to domains (112.43470s) started
T02 << 1463100428.24005198 Send coefs to domains (113.27915s) stopped
T02 << 1463100428.24058294 Blacs Orbital Layouts (21005.09972s) stopped
T02 >> 1463100428.24062705 Calculate projections (1036.06698s) started
T02 << 1463100431.07564592 Calculate projections (1038.90200s) stopped
T02 << 1463100431.07585692 LCAO eigensolver (25515.54457s) stopped
T02 >> 1463100432.19571996 Density (5729.54512s) started
T02 >> 1463100432.19573593 Pseudo density (4732.03884s) started
T02 >> 1463100432.19859195 Calculate density matrix (4318.84227s) started
T02 << 1463100446.42183900 Calculate density matrix (4333.06552s) stopped
T02 >> 1463100446.42193699 Construct density (407.07000s) started
T02 << 1463100447.75841689 Construct density (408.40648s) stopped
T02 >> 1463100447.77453804 Symmetrize density (0.02526s) started
T02 << 1463100447.77460790 Symmetrize density (0.02533s) stopped
T02 << 1463100447.77691793 Pseudo density (4747.62002s) stopped
T02 >> 1463100447.77698803 Atomic density matrices (874.70927s) started
T02 << 1463100450.68095589 Atomic density matrices (877.61324s) stopped
T02 >> 1463100450.68100595 Multipole moments (3.58893s) started
T02 << 1463100450.69544411 Multipole moments (3.60337s) stopped
T02 >> 1463100450.69546795 Normalize (1.94438s) started
T02 << 1463100450.70197797 Normalize (1.95089s) stopped
T02 >> 1463100450.70202804 Mix (117.23979s) started
T02 << 1463100451.14269304 Mix (117.68046s) stopped
T02 << 1463100451.14276290 Density (5748.49216s) stopped
T02 >> 1463100451.14279389 Hamiltonian (15114.93865s) started
T02 >> 1463100451.14281011 vbar (7.36092s) started
T02 << 1463100451.16740394 vbar (7.38552s) stopped
T02 >> 1463100451.16754389 XC 3D grid (8442.66902s) started
T02 >> 1463100451.61414409 van der Waals (8168.13334s) started
T02 >> 1463100451.72519493 semilocal (1643.62369s) started
T02 << 1463100457.06335211 semilocal (1648.96185s) stopped
T02 >> 1463100457.13386106 redistribute (833.54701s) started
T02 << 1463100458.16388297 redistribute (834.57703s) stopped
T02 >> 1463100458.16403008 libvdwxc nonlocal (5637.16707s) started
T02 << 1463100477.15286708 libvdwxc nonlocal (5656.15591s) stopped
T02 >> 1463100477.15292811 redistribute (834.57707s) started
T02 << 1463100478.74447799 redistribute (836.16862s) stopped
T02 << 1463100478.74636412 van der Waals (8195.26556s) stopped
T02 << 1463100479.16364908 XC 3D grid (8470.66512s) stopped
T02 >> 1463100479.16370106 Poisson (1560.34802s) started
T02 << 1463100483.58895493 Poisson (1564.77328s) stopped
T02 >> 1463100483.58903408 Hartree integrate/restrict (115.11434s) started
T02 << 1463100483.63153195 Hartree integrate/restrict (115.15684s) stopped
T02 >> 1463100483.63160110 Hartree integrate/restrict (115.15688s) started
T02 << 1463100483.95672488 Hartree integrate/restrict (115.48201s) stopped
T02 >> 1463100483.95681190 Atomic (2856.53931s) started
T02 >> 1463100483.96010089 XC Correction (0.01106s) started
T02 << 1463100483.96013308 XC Correction (0.01110s) stopped
T02 << 1463100495.74848890 Atomic (2868.33099s) stopped
T02 >> 1463100495.74862909 Communicate (2132.82114s) started
T02 << 1463100504.83927608 Communicate (2141.91178s) stopped
T02 << 1463100504.83930612 Hamiltonian (15168.63516s) stopped
T02 >> 1463100504.83932996 LCAO eigensolver (25515.54459s) started
T02 >> 1463100504.83934307 Potential matrix (540.45788s) started
T02 << 1463100506.28795910 Potential matrix (541.90650s) stopped
T02 >> 1463100506.28806090 DistributedAtomicCorrection (292.27048s) started
T02 << 1463100507.12040496 DistributedAtomicCorrection (293.10283s) stopped
T02 >> 1463100507.12053609 Distribute overlap matrix (2637.00170s) started
T02 >> 1463100507.12056303 blocked summation (1925.51889s) started
T02 << 1463100512.84934092 blocked summation (1931.24767s) stopped
T02 >> 1463100512.85880494 Scalapack redistribute (707.85497s) started
T02 << 1463100514.41317892 Scalapack redistribute (709.40934s) stopped
T02 << 1463100514.41328502 Distribute overlap matrix (2644.29445s) stopped
T02 >> 1463100514.41811705 Blacs Orbital Layouts (21005.09974s) started
T02 >> 1463100514.42648506 General diagonalize (20886.78851s) started
T02 << 1463100573.09620690 General diagonalize (20945.45823s) stopped
T02 >> 1463100573.09625912 Redistribute coefs (1.78871s) started
T02 << 1463100573.10149503 Redistribute coefs (1.79395s) stopped
T02 >> 1463100573.10154605 Send coefs to domains (113.27925s) started
T02 << 1463100573.25034308 Send coefs to domains (113.42805s) stopped
T02 << 1463100573.25079989 Blacs Orbital Layouts (21063.93243s) stopped
T02 >> 1463100573.25084805 Calculate projections (1038.90206s) started
T02 << 1463100576.08584595 Calculate projections (1041.73706s) stopped
T02 << 1463100576.08621001 LCAO eigensolver (25586.79147s) stopped
T02 << 1463100577.20762300 SCF-cycle (46997.59168s) stopped
T02 >> 1463100581.56040096 Force calculation (6030.12252s) started
T02 >> 1463100581.56046510 LCAO forces (4864.28134s) started
T02 >> 1463100581.56082392 Initial (0.00160s) started
T02 << 1463100581.56083488 Initial (0.00162s) stopped
T02 >> 1463100581.56779194 Get density matrix (2597.04871s) started
T02 << 1463100590.75925398 Get density matrix (2606.24017s) stopped
T02 >> 1463100590.75933194 Potential (681.25129s) started
T02 << 1463100600.54466796 Potential (691.03662s) stopped
T02 >> 1463100600.54473591 Get density matrix (2606.24023s) started
T02 << 1463100628.30765891 Get density matrix (2634.00316s) stopped
T02 >> 1463100628.30774212 Prepare TCI loop (179.62280s) started
T02 >> 1463100628.30832005 Get neighbors (151.01734s) started
T02 << 1463100630.66526103 Get neighbors (153.37428s) stopped
T02 >> 1463100630.66554904 broadcast dH (28.52084s) started
T02 << 1463100631.11533999 broadcast dH (28.97063s) stopped
T02 << 1463100631.11538410 Prepare TCI loop (182.43044s) stopped
T02 >> 1463100631.11540294 Not so complicated loop (450.63693s) started
T02 << 1463100637.77856398 Not so complicated loop (457.30009s) stopped
T02 >> 1463100637.92875290 Complicated loop (944.96158s) started
T02 << 1463100651.80799794 Complicated loop (958.84083s) stopped
T02 >> 1463100651.82080603 Wait for sum (0.00760s) started
T02 << 1463100651.82090402 Wait for sum (0.00770s) stopped
T02 << 1463100651.82091808 LCAO forces (4934.54179s) stopped
T02 << 1463100667.92142510 Force calculation (6116.48354s) stopped
T02 >> 1463100667.94135499 Initialization (9636.29622s) started
T02 << 1463100667.94155502 Initialization (9636.29642s) stopped
T02 >> 1463100667.94182396 Initialization (9636.29644s) started
T02 << 1463100667.94196391 Initialization (9636.29658s) stopped
T02 >> 1463100667.94210410 Initialization (9636.29659s) started
T02 << 1463100667.94224095 Initialization (9636.29673s) stopped
T02 >> 1463100688.29914904 Initialization (9636.29675s) started
T02 >> 1463100688.36221194 Basic WFS set positions (9.12842s) started
T02 >> 1463100688.36224103 Redistribute (0.02431s) started
T02 << 1463100688.36470795 Redistribute (0.02678s) stopped
T02 << 1463100688.52556491 Basic WFS set positions (9.29177s) stopped
T02 >> 1463100688.52561092 Basis functions set positions (155.97342s) started
T02 << 1463100690.83758092 Basis functions set positions (158.28539s) stopped
T02 >> 1463100690.84310794 TCI: Calculate S, T, P (1442.34819s) started
T02 << 1463100713.21274996 TCI: Calculate S, T, P (1464.71784s) stopped
T02 >> 1463100713.21288300 blocked summation (2548.41662s) started
T02 << 1463100756.83322692 blocked summation (2592.03696s) stopped
T02 >> 1463100756.84243202 Scalapack redistribute (358.44128s) started
T02 << 1463100760.84583902 Scalapack redistribute (362.44468s) stopped
T02 >> 1463100760.84683609 blocked summation (2592.03701s) started
T02 << 1463100761.86956406 blocked summation (2593.05973s) stopped
T02 >> 1463100761.87916493 Scalapack redistribute (362.44472s) started
T02 << 1463100762.16821599 Scalapack redistribute (362.73377s) stopped
T02 >> 1463100762.17083907 Redistribute (0.10250s) started
T02 << 1463100762.17171192 Redistribute (0.10337s) stopped
T02 >> 1463100764.09098601 Redistribute (0.10339s) started
T02 << 1463100764.09255505 Redistribute (0.10496s) stopped
T02 >> 1463100764.10892010 LCAO WFS Initialize (4979.50451s) started
T02 >> 1463100764.10895610 Density initialize from wavefunctions (1016.00521s) started
T02 >> 1463100764.11251307 Calculate density matrix (698.08937s) started
T02 << 1463100774.04783511 Calculate density matrix (708.02469s) stopped
T02 >> 1463100774.04791498 Construct density (93.74592s) started
T02 << 1463100775.38411903 Construct density (95.08213s) stopped
T02 >> 1463100775.39801097 Symmetrize density (0.00574s) started
T02 << 1463100775.39807892 Symmetrize density (0.00581s) stopped
T02 << 1463100778.67620397 Density initialize from wavefunctions (1030.57246s) stopped
T02 >> 1463100778.67651892 Hamiltonian (3962.50004s) started
T02 >> 1463100778.67653799 vbar (1.69774s) started
T02 << 1463100778.69738793 vbar (1.71859s) stopped
T02 >> 1463100778.69754696 XC 3D grid (1970.07226s) started
T02 >> 1463100779.15093994 van der Waals (1906.47657s) started
T02 >> 1463100779.26529694 semilocal (387.11167s) started
T02 << 1463100784.72537708 semilocal (392.57175s) stopped
T02 >> 1463100784.79291391 redistribute (190.53783s) started
T02 << 1463100785.68767405 redistribute (191.43259s) stopped
T02 >> 1463100785.68772602 libvdwxc nonlocal (1316.30404s) started
T02 << 1463100804.54394794 libvdwxc nonlocal (1335.16026s) stopped
T02 >> 1463100804.54400706 redistribute (191.43263s) started
T02 << 1463100806.11892009 redistribute (193.00754s) stopped
T02 << 1463100806.12019205 van der Waals (1933.44583s) stopped
T02 << 1463100806.54444695 XC 3D grid (1997.91916s) stopped
T02 >> 1463100806.54449391 Poisson (731.39251s) started
T02 << 1463100816.30964208 Poisson (741.15765s) stopped
T02 >> 1463100816.30975199 Hartree integrate/restrict (27.04556s) started
T02 << 1463100816.35518193 Hartree integrate/restrict (27.09099s) stopped
T02 >> 1463100816.35523009 Hartree integrate/restrict (27.09102s) started
T02 << 1463100816.68697500 Hartree integrate/restrict (27.42277s) stopped
T02 >> 1463100816.68707204 Atomic (718.82367s) started
T02 >> 1463100816.69182992 XC Correction (0.00273s) started
T02 << 1463100816.69185901 XC Correction (0.00275s) stopped
T02 << 1463100828.95989990 Atomic (731.09650s) stopped
T02 >> 1463100828.96015310 Communicate (513.42062s) started
T02 << 1463100838.53272605 Communicate (522.99319s) stopped
T02 << 1463100838.53276491 Hamiltonian (4022.35629s) stopped
T02 << 1463100838.53277898 LCAO WFS Initialize (5053.92837s) stopped
T02 << 1463100838.54573798 Initialization (9786.54334s) stopped
T02 >> 1463100838.57569003 SCF-cycle (46997.59171s) started
T02 >> 1463100838.57575107 LCAO eigensolver (25586.79149s) started
T02 >> 1463100838.57576489 Potential matrix (541.90656s) started
T02 << 1463100840.03073406 Potential matrix (543.36153s) stopped
T02 >> 1463100840.03083706 DistributedAtomicCorrection (293.10287s) started
T02 << 1463100840.86148691 DistributedAtomicCorrection (293.93352s) stopped
T02 >> 1463100840.86154199 Distribute overlap matrix (2644.29446s) started
T02 >> 1463100840.86159301 blocked summation (1931.24771s) started
T02 << 1463100846.75154996 blocked summation (1937.13766s) stopped
T02 >> 1463100846.76146698 Scalapack redistribute (709.40940s) started
T02 << 1463100848.19485092 Scalapack redistribute (710.84279s) stopped
T02 << 1463100848.19490910 Distribute overlap matrix (2651.62783s) stopped
T02 >> 1463100848.20028210 Blacs Orbital Layouts (21063.93245s) started
T02 >> 1463100848.20829010 General diagonalize (20945.45828s) started
T02 << 1463100905.68306088 General diagonalize (21002.93305s) stopped
T02 >> 1463100905.68311310 Redistribute coefs (1.79399s) started
T02 << 1463100905.68818903 Redistribute coefs (1.79906s) stopped
T02 >> 1463100905.68823600 Send coefs to domains (113.42810s) started
T02 << 1463100905.81850100 Send coefs to domains (113.55836s) stopped
T02 << 1463100905.81881809 Blacs Orbital Layouts (21121.55098s) stopped
T02 >> 1463100905.81885505 Calculate projections (1041.73713s) started
T02 << 1463100908.70578289 Calculate projections (1044.62406s) stopped
T02 << 1463100908.70598197 LCAO eigensolver (25656.92172s) stopped
T02 >> 1463100909.76760697 Density (5748.49218s) started
T02 >> 1463100909.76762295 Pseudo density (4747.62008s) started
T02 >> 1463100909.76994300 Calculate density matrix (4333.06559s) started
T02 << 1463100924.02723098 Calculate density matrix (4347.32288s) stopped
T02 >> 1463100924.02730989 Construct density (408.40658s) started
T02 << 1463100925.36582589 Construct density (409.74509s) stopped
T02 >> 1463100925.37957311 Symmetrize density (0.02534s) started
T02 << 1463100925.37964106 Symmetrize density (0.02541s) stopped
T02 << 1463100925.38150096 Pseudo density (4763.23396s) stopped
T02 >> 1463100925.38157010 Atomic density matrices (877.61327s) started
T02 << 1463100928.26703596 Atomic density matrices (880.49873s) stopped
T02 >> 1463100928.26707411 Multipole moments (3.60338s) started
T02 << 1463100928.28138590 Multipole moments (3.61770s) stopped
T02 >> 1463100928.28140998 Normalize (1.95093s) started
T02 << 1463100928.28719997 Normalize (1.95672s) stopped
T02 >> 1463100928.28728509 Mix (117.68053s) started
T02 << 1463100928.73181891 Mix (118.12506s) stopped
T02 << 1463100928.73186207 Density (5767.45644s) stopped
T02 >> 1463100928.73188591 Hamiltonian (15168.63517s) started
T02 >> 1463100928.73189998 vbar (7.38560s) started
T02 << 1463100928.75165892 vbar (7.40536s) stopped
T02 >> 1463100928.75177002 XC 3D grid (8470.66516s) started
T02 >> 1463100929.43847203 van der Waals (8195.26560s) started
T02 >> 1463100929.54788399 semilocal (1648.96196s) started
T02 << 1463100934.67189503 semilocal (1654.08597s) stopped
T02 >> 1463100934.73554397 redistribute (836.16867s) started
T02 << 1463100935.84255695 redistribute (837.27568s) stopped
T02 >> 1463100935.84260798 libvdwxc nonlocal (5656.15595s) started
T02 << 1463100954.77332711 libvdwxc nonlocal (5675.08667s) stopped
T02 >> 1463100954.77340698 redistribute (837.27572s) started
T02 << 1463100956.36063004 redistribute (838.86294s) stopped
T02 << 1463100956.36216807 van der Waals (8222.18930s) stopped
T02 << 1463100956.80829310 XC 3D grid (8498.72169s) stopped
T02 >> 1463100956.80834889 Poisson (1564.77333s) started
T02 << 1463100961.41274905 Poisson (1569.37773s) stopped
T02 >> 1463100961.41280794 Hartree integrate/restrict (115.48205s) started
T02 << 1463100961.45305109 Hartree integrate/restrict (115.52229s) stopped
T02 >> 1463100961.45311499 Hartree integrate/restrict (115.52233s) started
T02 << 1463100961.87552691 Hartree integrate/restrict (115.94474s) stopped
T02 >> 1463100961.87562299 Atomic (2868.33101s) started
T02 >> 1463100961.87846303 XC Correction (0.01111s) started
T02 << 1463100961.87847900 XC Correction (0.01112s) stopped
T02 << 1463100974.17384005 Atomic (2880.62923s) stopped
T02 >> 1463100974.17396092 Communicate (2141.91180s) started
T02 << 1463100983.93271208 Communicate (2151.67056s) stopped
T02 << 1463100983.93275094 Hamiltonian (15223.83604s) stopped
T02 >> 1463100983.93277597 LCAO eigensolver (25656.92174s) started
T02 >> 1463100983.93278909 Potential matrix (543.36159s) started
T02 << 1463100985.37784004 Potential matrix (544.80664s) stopped
T02 >> 1463100985.37792611 DistributedAtomicCorrection (293.93356s) started
T02 << 1463100986.19723797 DistributedAtomicCorrection (294.75288s) stopped
T02 >> 1463100986.19734097 Distribute overlap matrix (2651.62784s) started
T02 >> 1463100986.19736409 blocked summation (1937.13770s) started
T02 << 1463100992.09870291 blocked summation (1943.03904s) stopped
T02 >> 1463100992.10905695 Scalapack redistribute (710.84283s) started
T02 << 1463100993.57033896 Scalapack redistribute (712.30411s) stopped
T02 << 1463100993.57043791 Distribute overlap matrix (2659.00094s) stopped
T02 >> 1463100993.57505488 Blacs Orbital Layouts (21121.55100s) started
T02 >> 1463100993.58288193 General diagonalize (21002.93309s) started
T02 << 1463101051.80760098 General diagonalize (21061.15781s) stopped
T02 >> 1463101051.80765796 Redistribute coefs (1.79910s) started
T02 << 1463101051.81289792 Redistribute coefs (1.80434s) stopped
T02 >> 1463101051.81296492 Send coefs to domains (113.55842s) started
T02 << 1463101051.90916705 Send coefs to domains (113.65462s) stopped
T02 << 1463101051.90939307 Blacs Orbital Layouts (21179.88534s) stopped
T02 >> 1463101051.90942597 Calculate projections (1044.62411s) started
T02 << 1463101054.79654908 Calculate projections (1047.51123s) stopped
T02 << 1463101054.79697299 LCAO eigensolver (25727.78594s) stopped
T02 >> 1463101055.88707995 Density (5767.45645s) started
T02 >> 1463101055.88709807 Pseudo density (4763.23401s) started
T02 >> 1463101055.88990903 Calculate density matrix (4347.32293s) started
T02 << 1463101070.04828000 Calculate density matrix (4361.48130s) stopped
T02 >> 1463101070.04834104 Construct density (409.74515s) started
T02 << 1463101071.38895106 Construct density (411.08576s) stopped
T02 >> 1463101071.40315008 Symmetrize density (0.02544s) started
T02 << 1463101071.40321803 Symmetrize density (0.02550s) stopped
T02 << 1463101071.40522790 Pseudo density (4778.75214s) stopped
T02 >> 1463101071.40529490 Atomic density matrices (880.49876s) started
T02 << 1463101074.32250810 Atomic density matrices (883.41598s) stopped
T02 >> 1463101074.32255912 Multipole moments (3.61771s) started
T02 << 1463101074.33815002 Multipole moments (3.63330s) stopped
T02 >> 1463101074.33817506 Normalize (1.95678s) started
T02 << 1463101074.34394312 Normalize (1.96255s) stopped
T02 >> 1463101074.34406805 Mix (118.12511s) started
T02 << 1463101074.72354603 Mix (118.50458s) stopped
T02 << 1463101074.72360301 Density (5786.29297s) stopped
T02 >> 1463101074.72363091 Hamiltonian (15223.83605s) started
T02 >> 1463101074.72364593 vbar (7.40543s) started
T02 << 1463101074.75176191 vbar (7.43354s) stopped
T02 >> 1463101074.75193310 XC 3D grid (8498.72173s) started
T02 >> 1463101075.20666409 van der Waals (8222.18934s) started
T02 >> 1463101075.32093906 semilocal (1654.08605s) started
T02 << 1463101080.76741505 semilocal (1659.53253s) stopped
T02 >> 1463101080.83961296 redistribute (838.86299s) started
T02 << 1463101081.82683110 redistribute (839.85021s) stopped
T02 >> 1463101081.82697606 libvdwxc nonlocal (5675.08673s) started
T02 << 1463101100.63410091 libvdwxc nonlocal (5693.89385s) stopped
T02 >> 1463101100.63418794 redistribute (839.85025s) started
T02 << 1463101102.40516996 redistribute (841.62123s) stopped
T02 << 1463101102.40677190 van der Waals (8249.38945s) stopped
T02 << 1463101102.82342410 XC 3D grid (8526.79322s) stopped
T02 >> 1463101102.82347202 Poisson (1569.37778s) started
T02 << 1463101107.26318693 Poisson (1573.81749s) stopped
T02 >> 1463101107.26326489 Hartree integrate/restrict (115.94479s) started
T02 << 1463101107.30885601 Hartree integrate/restrict (115.99038s) stopped
T02 >> 1463101107.30891991 Hartree integrate/restrict (115.99042s) started
T02 << 1463101107.63191009 Hartree integrate/restrict (116.31341s) stopped
T02 >> 1463101107.63201809 Atomic (2880.62926s) started
T02 >> 1463101107.63548803 XC Correction (0.01114s) started
T02 << 1463101107.63550806 XC Correction (0.01116s) stopped
T02 << 1463101119.95316100 Atomic (2892.95040s) stopped
T02 >> 1463101119.95330191 Communicate (2151.67058s) started
T02 << 1463101129.55515194 Communicate (2161.27243s) stopped
T02 << 1463101129.55518889 Hamiltonian (15278.66761s) stopped
T02 >> 1463101129.55521393 LCAO eigensolver (25727.78596s) started
T02 >> 1463101129.55522799 Potential matrix (544.80669s) started
T02 << 1463101131.00143504 Potential matrix (546.25289s) stopped
T02 >> 1463101131.00152206 DistributedAtomicCorrection (294.75291s) started
T02 << 1463101131.83765507 DistributedAtomicCorrection (295.58905s) stopped
T02 >> 1463101131.83778596 Distribute overlap matrix (2659.00095s) started
T02 >> 1463101131.83781099 blocked summation (1943.03907s) started
T02 << 1463101137.66985893 blocked summation (1948.87112s) stopped
T02 >> 1463101137.67945695 Scalapack redistribute (712.30417s) started
T02 << 1463101139.21949100 Scalapack redistribute (713.84420s) stopped
T02 << 1463101139.21959710 Distribute overlap matrix (2666.38276s) stopped
T02 >> 1463101139.22394300 Blacs Orbital Layouts (21179.88536s) started
T02 >> 1463101139.23177099 General diagonalize (21061.15785s) started
T02 << 1463101195.33479595 General diagonalize (21117.26087s) stopped
T02 >> 1463101195.33484912 Redistribute coefs (1.80439s) started
T02 << 1463101195.33997202 Redistribute coefs (1.80952s) stopped
T02 >> 1463101195.34002209 Send coefs to domains (113.65466s) started
T02 << 1463101195.48389506 Send coefs to domains (113.79854s) stopped
T02 << 1463101195.48419094 Blacs Orbital Layouts (21236.14561s) stopped
T02 >> 1463101195.48423600 Calculate projections (1047.51129s) started
T02 << 1463101198.37081909 Calculate projections (1050.39788s) stopped
T02 << 1463101198.37119007 LCAO eigensolver (25796.60193s) stopped
T02 >> 1463101199.43914199 Density (5786.29298s) started
T02 >> 1463101199.43915892 Pseudo density (4778.75220s) started
T02 >> 1463101199.44165993 Calculate density matrix (4361.48135s) started
T02 << 1463101213.78760600 Calculate density matrix (4375.82729s) stopped
T02 >> 1463101213.78769708 Construct density (411.08582s) started
T02 << 1463101215.12824893 Construct density (412.42637s) stopped
T02 >> 1463101215.14226604 Symmetrize density (0.02555s) started
T02 << 1463101215.14233494 Symmetrize density (0.02562s) stopped
T02 << 1463101215.14430594 Pseudo density (4794.45734s) stopped
T02 >> 1463101215.14437008 Atomic density matrices (883.41600s) started
T02 << 1463101218.07312989 Atomic density matrices (886.34476s) stopped
T02 >> 1463101218.07318091 Multipole moments (3.63332s) started
T02 << 1463101218.08872604 Multipole moments (3.64886s) stopped
T02 >> 1463101218.08874989 Normalize (1.96265s) started
T02 << 1463101218.09483790 Normalize (1.96874s) stopped
T02 >> 1463101218.09496498 Mix (118.50464s) started
T02 << 1463101218.50942898 Mix (118.91910s) stopped
T02 << 1463101218.50949001 Density (5805.36333s) stopped
T02 >> 1463101218.50951910 Hamiltonian (15278.66762s) started
T02 >> 1463101218.50953388 vbar (7.43364s) started
T02 << 1463101218.53243494 vbar (7.45654s) stopped
T02 >> 1463101218.53252101 XC 3D grid (8526.79326s) started
T02 >> 1463101219.33537292 van der Waals (8249.38953s) started
T02 >> 1463101219.44524693 semilocal (1659.53260s) started
T02 << 1463101224.92321992 semilocal (1665.01057s) stopped
T02 >> 1463101224.99428701 redistribute (841.62132s) started
T02 << 1463101225.88329601 redistribute (842.51033s) stopped
T02 >> 1463101225.88344097 libvdwxc nonlocal (5693.89391s) started
T02 << 1463101244.67754889 libvdwxc nonlocal (5712.68802s) stopped
T02 >> 1463101244.67761993 redistribute (842.51037s) started
T02 << 1463101246.29611492 redistribute (844.12886s) stopped
T02 << 1463101246.29747295 van der Waals (8276.35163s) stopped
T02 << 1463101246.72513294 XC 3D grid (8554.98587s) stopped
T02 >> 1463101246.72517896 Poisson (1573.81755s) started
T02 << 1463101251.14384604 Poisson (1578.23621s) stopped
T02 >> 1463101251.14397001 Hartree integrate/restrict (116.31346s) started
T02 << 1463101251.18521309 Hartree integrate/restrict (116.35470s) stopped
T02 >> 1463101251.18527293 Hartree integrate/restrict (116.35474s) started
T02 << 1463101251.51350188 Hartree integrate/restrict (116.68297s) stopped
T02 >> 1463101251.51361108 Atomic (2892.95043s) started
T02 >> 1463101251.51708794 XC Correction (0.01117s) started
T02 << 1463101251.51710892 XC Correction (0.01119s) stopped
T02 << 1463101263.78931999 Atomic (2905.22613s) stopped
T02 >> 1463101263.78946400 Communicate (2161.27246s) started
T02 << 1463101273.39841294 Communicate (2170.88141s) stopped
T02 << 1463101273.39844894 Hamiltonian (15333.55655s) stopped
T02 >> 1463101273.39847302 LCAO eigensolver (25796.60195s) started
T02 >> 1463101273.39848709 Potential matrix (546.25294s) started
T02 << 1463101274.84386301 Potential matrix (547.69832s) stopped
T02 >> 1463101274.84395099 DistributedAtomicCorrection (295.58909s) started
T02 << 1463101275.67579389 DistributedAtomicCorrection (296.42093s) stopped
T02 >> 1463101275.67592192 Distribute overlap matrix (2666.38278s) started
T02 >> 1463101275.67594695 blocked summation (1948.87116s) started
T02 << 1463101281.60630488 blocked summation (1954.80152s) stopped
T02 >> 1463101281.61576891 Scalapack redistribute (713.84426s) started
T02 << 1463101283.06723189 Scalapack redistribute (715.29573s) stopped
T02 << 1463101283.06734610 Distribute overlap matrix (2673.77420s) stopped
T02 >> 1463101283.07165194 Blacs Orbital Layouts (21236.14563s) started
T02 >> 1463101283.07941294 General diagonalize (21117.26092s) started
T02 << 1463101340.97345090 General diagonalize (21175.15496s) stopped
T02 >> 1463101340.97350407 Redistribute coefs (1.80956s) started
T02 << 1463101340.97839594 Redistribute coefs (1.81445s) stopped
T02 >> 1463101340.97844601 Send coefs to domains (113.79861s) started
T02 << 1463101341.41939592 Send coefs to domains (114.23956s) stopped
T02 << 1463101341.41968107 Blacs Orbital Layouts (21294.49366s) stopped
T02 >> 1463101341.41972709 Calculate projections (1050.39794s) started
T02 << 1463101344.33057404 Calculate projections (1053.30879s) stopped
T02 << 1463101344.33098197 LCAO eigensolver (25867.53446s) stopped
T02 >> 1463101345.37536311 Density (5805.36335s) started
T02 >> 1463101345.37537789 Pseudo density (4794.45740s) started
T02 >> 1463101345.37791896 Calculate density matrix (4375.82736s) started
T02 << 1463101359.55948591 Calculate density matrix (4390.00893s) stopped
T02 >> 1463101359.55954790 Construct density (412.42643s) started
T02 << 1463101360.90637398 Construct density (413.77326s) stopped
T02 >> 1463101360.92312193 Symmetrize density (0.02564s) started
T02 << 1463101360.92317605 Symmetrize density (0.02569s) stopped
T02 << 1463101360.92544699 Pseudo density (4810.00747s) stopped
T02 >> 1463101360.92550111 Atomic density matrices (886.34479s) started
T02 << 1463101363.86234498 Atomic density matrices (889.28164s) stopped
T02 >> 1463101363.86239100 Multipole moments (3.64888s) started
T02 << 1463101363.87675905 Multipole moments (3.66325s) stopped
T02 >> 1463101363.87678409 Normalize (1.96884s) started
T02 << 1463101363.88298798 Normalize (1.97504s) stopped
T02 >> 1463101363.88302493 Mix (118.91916s) started
T02 << 1463101364.31998610 Mix (119.35612s) stopped
T02 << 1463101364.32002902 Density (5824.30801s) stopped
T02 >> 1463101364.32005191 Hamiltonian (15333.55656s) started
T02 >> 1463101364.32006598 vbar (7.45659s) started
T02 << 1463101364.34183311 vbar (7.47835s) stopped
T02 >> 1463101364.34197092 XC 3D grid (8554.98591s) started
T02 >> 1463101364.82000089 van der Waals (8276.35170s) started
T02 >> 1463101364.92659903 semilocal (1665.01064s) started
T02 << 1463101370.30699492 semilocal (1670.39103s) stopped
T02 >> 1463101370.37904096 redistribute (844.12891s) started
T02 << 1463101371.36789608 redistribute (845.11777s) stopped
T02 >> 1463101371.36799908 libvdwxc nonlocal (5712.68807s) started
T02 << 1463101389.81556511 libvdwxc nonlocal (5731.13563s) stopped
T02 >> 1463101389.81561089 redistribute (845.11780s) started
T02 << 1463101391.64239097 redistribute (846.94458s) stopped
T02 << 1463101391.64379311 van der Waals (8303.17550s) stopped
T02 << 1463101392.06101990 XC 3D grid (8582.70495s) stopped
T02 >> 1463101392.06106591 Poisson (1578.23631s) started
T02 << 1463101396.48880100 Poisson (1582.66405s) stopped
T02 >> 1463101396.48890090 Hartree integrate/restrict (116.68301s) started
T02 << 1463101396.52574992 Hartree integrate/restrict (116.71986s) stopped
T02 >> 1463101396.52580905 Hartree integrate/restrict (116.71990s) started
T02 << 1463101396.94333410 Hartree integrate/restrict (117.13743s) stopped
T02 >> 1463101396.94341993 Atomic (2905.22616s) started
T02 >> 1463101396.94632411 XC Correction (0.01120s) started
T02 << 1463101396.94635201 XC Correction (0.01123s) stopped
T02 << 1463101408.71459508 Atomic (2916.99734s) stopped
T02 >> 1463101408.71471310 Communicate (2170.88143s) started
T02 << 1463101417.92127395 Communicate (2180.08799s) stopped
T02 << 1463101417.92130995 Hamiltonian (15387.15782s) stopped
T02 >> 1463101417.92133498 LCAO eigensolver (25867.53448s) started
T02 >> 1463101417.92134809 Potential matrix (547.69837s) started
T02 << 1463101419.37025809 Potential matrix (549.14728s) stopped
T02 >> 1463101419.37034202 DistributedAtomicCorrection (296.42098s) started
T02 << 1463101420.21330500 DistributedAtomicCorrection (297.26394s) stopped
T02 >> 1463101420.21340799 Distribute overlap matrix (2673.77421s) started
T02 >> 1463101420.21343088 blocked summation (1954.80156s) started
T02 << 1463101426.13952804 blocked summation (1960.72765s) stopped
T02 >> 1463101426.14933705 Scalapack redistribute (715.29579s) started
T02 << 1463101427.53436303 Scalapack redistribute (716.68082s) stopped
T02 << 1463101427.53445411 Distribute overlap matrix (2681.09526s) stopped
T02 >> 1463101427.53897691 Blacs Orbital Layouts (21294.49368s) started
T02 >> 1463101427.54697204 General diagonalize (21175.15500s) started
T02 << 1463101484.88077903 General diagonalize (21232.48881s) stopped
T02 >> 1463101484.88082409 Redistribute coefs (1.81449s) started
T02 << 1463101484.88539696 Redistribute coefs (1.81906s) stopped
T02 >> 1463101484.88543606 Send coefs to domains (114.23960s) started
T02 << 1463101485.28731990 Send coefs to domains (114.64149s) stopped
T02 << 1463101485.28759599 Blacs Orbital Layouts (21352.24230s) stopped
T02 >> 1463101485.28764701 Calculate projections (1053.30883s) started
T02 << 1463101488.19689488 Calculate projections (1056.21808s) stopped
T02 << 1463101488.19724202 LCAO eigensolver (25937.81039s) stopped
T02 << 1463101489.26267600 SCF-cycle (47648.27870s) stopped
T02 >> 1463101493.59757900 Force calculation (6116.48357s) started
T02 >> 1463101493.59763288 LCAO forces (4934.54180s) started
T02 >> 1463101493.59797311 Initial (0.00163s) started
T02 << 1463101493.59798408 Initial (0.00164s) stopped
T02 >> 1463101493.60523295 Get density matrix (2634.00321s) started
T02 << 1463101502.78981996 Get density matrix (2643.18779s) stopped
T02 >> 1463101502.78988290 Potential (691.03667s) started
T02 << 1463101512.54725695 Potential (700.79405s) stopped
T02 >> 1463101512.54731703 Get density matrix (2643.18785s) started
T02 << 1463101540.54049993 Get density matrix (2671.18103s) stopped
T02 >> 1463101540.54058099 Prepare TCI loop (182.43045s) started
T02 >> 1463101540.54111099 Get neighbors (153.37434s) started
T02 << 1463101542.59324002 Get neighbors (155.42647s) stopped
T02 >> 1463101542.59369802 broadcast dH (28.97065s) started
T02 << 1463101543.54511189 broadcast dH (29.92207s) stopped
T02 << 1463101543.54515696 Prepare TCI loop (185.43503s) stopped
T02 >> 1463101543.54517603 Not so complicated loop (457.30013s) started
T02 << 1463101549.79955697 Not so complicated loop (463.55451s) stopped
T02 >> 1463101549.92294598 Complicated loop (958.84087s) started
T02 << 1463101563.11768007 Complicated loop (972.03560s) stopped
T02 >> 1463101563.12825203 Wait for sum (0.00771s) started
T02 << 1463101563.12834501 Wait for sum (0.00781s) stopped
T02 << 1463101563.12836099 LCAO forces (5004.07253s) stopped
T02 << 1463101579.96827006 Force calculation (6202.85426s) stopped
T02 >> 1463101579.98678803 Initialization (9786.54336s) started
T02 << 1463101579.98697591 Initialization (9786.54354s) stopped
T02 >> 1463101579.98723197 Initialization (9786.54356s) started
T02 << 1463101579.98737001 Initialization (9786.54370s) stopped
T02 >> 1463101579.98750591 Initialization (9786.54371s) started
T02 << 1463101579.98764896 Initialization (9786.54386s) stopped
T02 >> 1463101600.30809212 Initialization (9786.54388s) started
T02 >> 1463101600.41419005 Basic WFS set positions (9.29180s) started
T02 >> 1463101600.41421509 Redistribute (0.02680s) started
T02 << 1463101600.41435003 Redistribute (0.02693s) stopped
T02 << 1463101600.57278991 Basic WFS set positions (9.45040s) stopped
T02 >> 1463101600.57283902 Basis functions set positions (158.28542s) started
T02 << 1463101602.93414307 Basis functions set positions (160.64673s) stopped
T02 >> 1463101602.93822193 TCI: Calculate S, T, P (1464.71788s) started
T02 << 1463101624.84435511 TCI: Calculate S, T, P (1486.62401s) stopped
T02 >> 1463101624.84443998 blocked summation (2593.05977s) started
T02 << 1463101668.94878793 blocked summation (2637.16412s) stopped
T02 >> 1463101668.95781589 Scalapack redistribute (362.73382s) started
T02 << 1463101671.84870601 Scalapack redistribute (365.62471s) stopped
T02 >> 1463101671.84966111 blocked summation (2637.16415s) started
T02 << 1463101672.86699510 blocked summation (2638.18149s) stopped
T02 >> 1463101672.87614799 Scalapack redistribute (365.62475s) started
T02 << 1463101673.15017200 Scalapack redistribute (365.89877s) stopped
T02 >> 1463101673.15229797 Redistribute (0.10500s) started
T02 << 1463101673.15307999 Redistribute (0.10578s) stopped
T02 >> 1463101674.91853404 Redistribute (0.10580s) started
T02 << 1463101674.91915107 Redistribute (0.10641s) stopped
T02 >> 1463101674.93244290 LCAO WFS Initialize (5053.92838s) started
T02 >> 1463101674.93251300 Density initialize from wavefunctions (1030.57252s) started
T02 >> 1463101674.93823409 Calculate density matrix (708.02475s) started
T02 << 1463101684.82334590 Calculate density matrix (717.90986s) stopped
T02 >> 1463101684.82349491 Construct density (95.08219s) started
T02 << 1463101686.16049004 Construct density (96.41918s) stopped
T02 >> 1463101686.17449594 Symmetrize density (0.00583s) started
T02 << 1463101686.17455101 Symmetrize density (0.00589s) stopped
T02 << 1463101689.45903206 Density initialize from wavefunctions (1045.09904s) stopped
T02 >> 1463101689.45947099 Hamiltonian (4022.35630s) started
T02 >> 1463101689.45949292 vbar (1.71869s) started
T02 << 1463101689.48231912 vbar (1.74152s) stopped
T02 >> 1463101689.48238111 XC 3D grid (1997.91919s) started
T02 >> 1463101689.88791704 van der Waals (1933.44588s) started
T02 >> 1463101689.99502110 semilocal (392.57181s) started
T02 << 1463101695.46591711 semilocal (398.04270s) stopped
T02 >> 1463101695.53343010 redistribute (193.00760s) started
T02 << 1463101696.42929792 redistribute (193.90347s) stopped
T02 >> 1463101696.42945290 libvdwxc nonlocal (1335.16031s) started
T02 << 1463101715.36018205 libvdwxc nonlocal (1354.09103s) stopped
T02 >> 1463101715.36025810 redistribute (193.90351s) started
T02 << 1463101717.01433396 redistribute (195.55759s) stopped
T02 << 1463101717.01534104 van der Waals (1960.57331s) stopped
T02 << 1463101717.43758392 XC 3D grid (2025.87440s) stopped
T02 >> 1463101717.43764997 Poisson (741.15773s) started
T02 << 1463101727.65011811 Poisson (751.37020s) stopped
T02 >> 1463101727.65021205 Hartree integrate/restrict (27.42281s) started
T02 << 1463101727.69919610 Hartree integrate/restrict (27.47179s) stopped
T02 >> 1463101727.69924593 Hartree integrate/restrict (27.47182s) started
T02 << 1463101728.02305102 Hartree integrate/restrict (27.79563s) stopped
T02 >> 1463101728.02314711 Atomic (731.09653s) started
T02 >> 1463101728.02809405 XC Correction (0.00277s) started
T02 << 1463101728.02812696 XC Correction (0.00280s) stopped
T02 << 1463101740.62805104 Atomic (743.70143s) stopped
T02 >> 1463101740.62829995 Communicate (522.99321s) started
T02 << 1463101750.52234793 Communicate (532.88726s) stopped
T02 << 1463101750.52237892 Hamiltonian (4083.41921s) stopped
T02 << 1463101750.52239299 LCAO WFS Initialize (5129.51833s) stopped
T02 << 1463101750.53518009 Initialization (9936.77097s) stopped
T02 >> 1463101750.56497192 SCF-cycle (47648.27872s) started
T02 >> 1463101750.56503010 LCAO eigensolver (25937.81040s) started
T02 >> 1463101750.56504393 Potential matrix (549.14732s) started
T02 << 1463101752.01270008 Potential matrix (550.59498s) stopped
T02 >> 1463101752.01279402 DistributedAtomicCorrection (297.26398s) started
T02 << 1463101752.81925106 DistributedAtomicCorrection (298.07043s) stopped
T02 >> 1463101752.81930494 Distribute overlap matrix (2681.09527s) started
T02 >> 1463101752.81935406 blocked summation (1960.72768s) started
T02 << 1463101758.59026909 blocked summation (1966.49860s) stopped
T02 >> 1463101758.59914994 Scalapack redistribute (716.68087s) started
T02 << 1463101760.06200099 Scalapack redistribute (718.14373s) stopped
T02 << 1463101760.06212902 Distribute overlap matrix (2688.33810s) stopped
T02 >> 1463101760.06664801 Blacs Orbital Layouts (21352.24232s) started
T02 >> 1463101760.07489800 General diagonalize (21232.48884s) started
T02 << 1463101817.29291701 General diagonalize (21289.70686s) stopped
T02 >> 1463101817.29296088 Redistribute coefs (1.81909s) started
T02 << 1463101817.29753494 Redistribute coefs (1.82367s) stopped
T02 >> 1463101817.29758692 Send coefs to domains (114.64155s) started
T02 << 1463101817.45005608 Send coefs to domains (114.79402s) stopped
T02 << 1463101817.45051694 Blacs Orbital Layouts (21409.62619s) stopped
T02 >> 1463101817.45054603 Calculate projections (1056.21813s) started
T02 << 1463101820.34485507 Calculate projections (1059.11244s) stopped
T02 << 1463101820.34506512 LCAO eigensolver (26007.59044s) stopped
T02 >> 1463101821.40568995 Density (5824.30802s) started
T02 >> 1463101821.40570593 Pseudo density (4810.00751s) started
T02 >> 1463101821.40772796 Calculate density matrix (4390.00897s) started
T02 << 1463101836.38380599 Calculate density matrix (4404.98504s) stopped
T02 >> 1463101836.38386106 Construct density (413.77331s) started
T02 << 1463101837.72703195 Construct density (415.11648s) stopped
T02 >> 1463101837.74074793 Symmetrize density (0.02571s) started
T02 << 1463101837.74080396 Symmetrize density (0.02576s) stopped
T02 << 1463101837.74276900 Pseudo density (4826.34457s) stopped
T02 >> 1463101837.74282598 Atomic density matrices (889.28166s) started
T02 << 1463101840.76648593 Atomic density matrices (892.30532s) stopped
T02 >> 1463101840.76651907 Multipole moments (3.66327s) started
T02 << 1463101840.78134799 Multipole moments (3.67809s) stopped
T02 >> 1463101840.78137207 Normalize (1.97507s) started
T02 << 1463101840.78707194 Normalize (1.98077s) stopped
T02 >> 1463101840.78712106 Mix (119.35616s) started
T02 << 1463101841.17569304 Mix (119.74474s) stopped
T02 << 1463101841.17572999 Density (5844.07806s) stopped
T02 >> 1463101841.17575192 Hamiltonian (15387.15783s) started
T02 >> 1463101841.17576599 vbar (7.47843s) started
T02 << 1463101841.19607091 vbar (7.49874s) stopped
T02 >> 1463101841.19621396 XC 3D grid (8582.70499s) started
T02 >> 1463101841.68764305 van der Waals (8303.17554s) started
T02 >> 1463101841.79420590 semilocal (1670.39115s) started
T02 << 1463101847.20226312 semilocal (1675.79921s) stopped
T02 >> 1463101847.27586508 redistribute (846.94462s) started
T02 << 1463101848.27710390 redistribute (847.94586s) stopped
T02 >> 1463101848.27714705 libvdwxc nonlocal (5731.13566s) started
T02 << 1463101866.68272209 libvdwxc nonlocal (5749.54124s) stopped
T02 >> 1463101866.68279004 redistribute (847.94589s) started
T02 << 1463101868.62170005 redistribute (849.88480s) stopped
T02 << 1463101868.62290692 van der Waals (8330.11080s) stopped
T02 << 1463101869.04492497 XC 3D grid (8610.55370s) stopped
T02 >> 1463101869.04496598 Poisson (1582.66413s) started
T02 << 1463101873.49212408 Poisson (1587.11129s) stopped
T02 >> 1463101873.49220991 Hartree integrate/restrict (117.13746s) started
T02 << 1463101873.52834702 Hartree integrate/restrict (117.17360s) stopped
T02 >> 1463101873.52849007 Hartree integrate/restrict (117.17370s) started
T02 << 1463101873.95638895 Hartree integrate/restrict (117.60160s) stopped
T02 >> 1463101873.95650411 Atomic (2916.99736s) started
T02 >> 1463101873.95938802 XC Correction (0.01124s) started
T02 << 1463101873.95940495 XC Correction (0.01126s) stopped
T02 << 1463101886.65670204 Atomic (2929.69756s) stopped
T02 >> 1463101886.65682292 Communicate (2180.08802s) started
T02 << 1463101896.44806099 Communicate (2189.87925s) stopped
T02 << 1463101896.44809389 Hamiltonian (15442.43017s) stopped
T02 >> 1463101896.44811606 LCAO eigensolver (26007.59046s) started
T02 >> 1463101896.44812894 Potential matrix (550.59503s) started
T02 << 1463101897.90144706 Potential matrix (552.04835s) stopped
T02 >> 1463101897.90151691 DistributedAtomicCorrection (298.07048s) started
T02 << 1463101898.72329903 DistributedAtomicCorrection (298.89226s) stopped
T02 >> 1463101898.72337794 Distribute overlap matrix (2688.33811s) started
T02 >> 1463101898.72340107 blocked summation (1966.49864s) started
T02 << 1463101904.43849611 blocked summation (1972.21373s) stopped
T02 >> 1463101904.44749594 Scalapack redistribute (718.14380s) started
T02 << 1463101905.89301610 Scalapack redistribute (719.58932s) stopped
T02 << 1463101905.89311409 Distribute overlap matrix (2695.50784s) stopped
T02 >> 1463101905.89741993 Blacs Orbital Layouts (21409.62620s) started
T02 >> 1463101905.90578794 General diagonalize (21289.70690s) started
T02 << 1463101962.81014800 General diagonalize (21346.61126s) stopped
T02 >> 1463101962.81019211 Redistribute coefs (1.82371s) started
T02 << 1463101962.81418490 Redistribute coefs (1.82770s) stopped
T02 >> 1463101962.81422591 Send coefs to domains (114.79406s) started
T02 << 1463101963.27283597 Send coefs to domains (115.25267s) stopped
T02 << 1463101963.27324200 Blacs Orbital Layouts (21467.00203s) stopped
T02 >> 1463101963.27327204 Calculate projections (1059.11249s) started
T02 << 1463101966.16867805 Calculate projections (1062.00790s) stopped
T02 << 1463101966.16887999 LCAO eigensolver (26077.31122s) stopped
T02 >> 1463101967.23187995 Density (5844.07808s) started
T02 >> 1463101967.23189402 Pseudo density (4826.34462s) started
T02 >> 1463101967.23381090 Calculate density matrix (4404.98508s) started
T02 << 1463101981.36408210 Calculate density matrix (4419.11535s) stopped
T02 >> 1463101981.36413693 Construct density (415.11653s) started
T02 << 1463101982.70775795 Construct density (416.46015s) stopped
T02 >> 1463101982.72147608 Symmetrize density (0.02578s) started
T02 << 1463101982.72153306 Symmetrize density (0.02584s) stopped
T02 << 1463101982.72348404 Pseudo density (4841.83621s) stopped
T02 >> 1463101982.72353911 Atomic density matrices (892.30535s) started
T02 << 1463101985.79611301 Atomic density matrices (895.37792s) stopped
T02 >> 1463101985.79615903 Multipole moments (3.67811s) started
T02 << 1463101985.81064391 Multipole moments (3.69260s) stopped
T02 >> 1463101985.81066799 Normalize (1.98081s) started
T02 << 1463101985.81653905 Normalize (1.98668s) stopped
T02 >> 1463101985.81658602 Mix (119.74477s) started
T02 << 1463101986.21620202 Mix (120.14439s) stopped
T02 << 1463101986.21627402 Density (5863.06247s) stopped
T02 >> 1463101986.21630692 Hamiltonian (15442.43019s) started
T02 >> 1463101986.21632409 vbar (7.49882s) started
T02 << 1463101986.24442601 vbar (7.52692s) stopped
T02 >> 1463101986.24455404 XC 3D grid (8610.55373s) started
T02 >> 1463101986.72804308 van der Waals (8330.11085s) started
T02 >> 1463101986.83684993 semilocal (1675.79933s) started
T02 << 1463101992.17215109 semilocal (1681.13463s) stopped
T02 >> 1463101992.24505901 redistribute (849.88486s) started
T02 << 1463101993.33808899 redistribute (850.97789s) stopped
T02 >> 1463101993.33819294 libvdwxc nonlocal (5749.54129s) started
T02 << 1463102012.30658603 libvdwxc nonlocal (5768.50968s) stopped
T02 >> 1463102012.30667400 redistribute (850.97793s) started
T02 << 1463102014.27168798 redistribute (852.94294s) stopped
T02 << 1463102014.27306700 van der Waals (8357.65587s) stopped
T02 << 1463102014.70303988 XC 3D grid (8639.01222s) stopped
T02 >> 1463102014.70308208 Poisson (1587.11136s) started
T02 << 1463102019.29947805 Poisson (1591.70775s) stopped
T02 >> 1463102019.29956794 Hartree integrate/restrict (117.60166s) started
T02 << 1463102019.34737706 Hartree integrate/restrict (117.64947s) stopped
T02 >> 1463102019.34743404 Hartree integrate/restrict (117.64950s) started
T02 << 1463102019.69109511 Hartree integrate/restrict (117.99316s) stopped
T02 >> 1463102019.69118500 Atomic (2929.69759s) started
T02 >> 1463102019.69457197 XC Correction (0.01127s) started
T02 << 1463102019.69460392 XC Correction (0.01131s) stopped
T02 << 1463102032.55552506 Atomic (2942.56193s) stopped
T02 >> 1463102032.55566907 Communicate (2189.87927s) started
T02 << 1463102042.07175708 Communicate (2199.39536s) stopped
T02 << 1463102042.07180095 Hamiltonian (15498.28568s) stopped
T02 >> 1463102042.07182908 LCAO eigensolver (26077.31124s) started
T02 >> 1463102042.07184291 Potential matrix (552.04839s) started
T02 << 1463102043.52052903 Potential matrix (553.49708s) stopped
T02 >> 1463102043.52062988 DistributedAtomicCorrection (298.89230s) started
T02 << 1463102044.36506510 DistributedAtomicCorrection (299.73673s) stopped
T02 >> 1463102044.36515999 Distribute overlap matrix (2695.50786s) started
T02 >> 1463102044.36518502 blocked summation (1972.21377s) started
T02 << 1463102050.18769908 blocked summation (1978.03628s) stopped
T02 >> 1463102050.19775796 Scalapack redistribute (719.58938s) started
T02 << 1463102051.55613303 Scalapack redistribute (720.94776s) stopped
T02 << 1463102051.55624390 Distribute overlap matrix (2702.69894s) stopped
T02 >> 1463102051.56077600 Blacs Orbital Layouts (21467.00205s) started
T02 >> 1463102051.56903291 General diagonalize (21346.61129s) started
T02 << 1463102112.10061908 General diagonalize (21407.14288s) stopped
T02 >> 1463102112.10067391 Redistribute coefs (1.82773s) started
T02 << 1463102112.10543108 Redistribute coefs (1.83249s) stopped
T02 >> 1463102112.10549998 Send coefs to domains (115.25270s) started
T02 << 1463102112.26736999 Send coefs to domains (115.41457s) stopped
T02 << 1463102112.26778603 Blacs Orbital Layouts (21527.70906s) stopped
T02 >> 1463102112.26783609 Calculate projections (1062.00797s) started
T02 << 1463102115.16986489 Calculate projections (1064.91000s) stopped
T02 << 1463102115.17023396 LCAO eigensolver (26150.40965s) stopped
T02 >> 1463102116.24639297 Density (5863.06248s) started
T02 >> 1463102116.24640894 Pseudo density (4841.83625s) started
T02 >> 1463102116.24889398 Calculate density matrix (4419.11539s) started
T02 << 1463102130.41090012 Calculate density matrix (4433.27740s) stopped
T02 >> 1463102130.41097093 Construct density (416.46020s) started
T02 << 1463102131.75672293 Construct density (417.80596s) stopped
T02 >> 1463102131.77258611 Symmetrize density (0.02585s) started
T02 << 1463102131.77265596 Symmetrize density (0.02592s) stopped
T02 << 1463102131.77494407 Pseudo density (4857.36479s) stopped
T02 >> 1463102131.77501202 Atomic density matrices (895.37795s) started
T02 << 1463102134.81465793 Atomic density matrices (898.41759s) stopped
T02 >> 1463102134.81471205 Multipole moments (3.69261s) started
T02 << 1463102134.82909894 Multipole moments (3.70700s) stopped
T02 >> 1463102134.82912397 Normalize (1.98671s) started
T02 << 1463102134.83642411 Normalize (1.99401s) stopped
T02 >> 1463102134.83647609 Mix (120.14446s) started
T02 << 1463102135.25421691 Mix (120.56220s) stopped
T02 << 1463102135.25428200 Density (5882.07037s) stopped
T02 >> 1463102135.25431108 Hamiltonian (15498.28569s) started
T02 >> 1463102135.25432801 vbar (7.52699s) started
T02 << 1463102135.27892494 vbar (7.55159s) stopped
T02 >> 1463102135.27904010 XC 3D grid (8639.01225s) started
T02 >> 1463102135.81911802 van der Waals (8357.65591s) started
T02 >> 1463102135.92514896 semilocal (1681.13475s) started
T02 << 1463102141.31808805 semilocal (1686.52769s) stopped
T02 >> 1463102141.38719106 redistribute (852.94300s) started
T02 << 1463102142.37380600 redistribute (853.92962s) stopped
T02 >> 1463102142.37395000 libvdwxc nonlocal (5768.50975s) started
T02 << 1463102161.09091091 libvdwxc nonlocal (5787.22671s) stopped
T02 >> 1463102161.09097290 redistribute (853.92965s) started
T02 << 1463102162.66273904 redistribute (855.50142s) stopped
T02 << 1463102162.66409397 van der Waals (8384.50089s) stopped
T02 << 1463102163.07540989 XC 3D grid (8666.80862s) stopped
T02 >> 1463102163.07546091 Poisson (1591.70782s) started
T02 << 1463102167.44384289 Poisson (1596.07620s) stopped
T02 >> 1463102167.44395995 Hartree integrate/restrict (117.99320s) started
T02 << 1463102167.48528790 Hartree integrate/restrict (118.03453s) stopped
T02 >> 1463102167.48538804 Hartree integrate/restrict (118.03460s) started
T02 << 1463102167.82457590 Hartree integrate/restrict (118.37379s) stopped
T02 >> 1463102167.82467198 Atomic (2942.56195s) started
T02 >> 1463102167.82802796 XC Correction (0.01132s) started
T02 << 1463102167.82805800 XC Correction (0.01135s) stopped
T02 << 1463102180.12027311 Atomic (2954.85755s) stopped
T02 >> 1463102180.12041306 Communicate (2199.39539s) started
T02 << 1463102190.28067493 Communicate (2209.55565s) stopped
T02 << 1463102190.28071904 Hamiltonian (15553.31210s) stopped
T02 >> 1463102190.28074598 LCAO eigensolver (26150.40967s) started
T02 >> 1463102190.28076005 Potential matrix (553.49714s) started
T02 << 1463102191.72947788 Potential matrix (554.94586s) stopped
T02 >> 1463102191.72957802 DistributedAtomicCorrection (299.73677s) started
T02 << 1463102192.57113409 DistributedAtomicCorrection (300.57833s) stopped
T02 >> 1463102192.57122707 Distribute overlap matrix (2702.69896s) started
T02 >> 1463102192.57125306 blocked summation (1978.03632s) started
T02 << 1463102198.35234094 blocked summation (1983.81741s) stopped
T02 >> 1463102198.36159992 Scalapack redistribute (720.94782s) started
T02 << 1463102199.81496191 Scalapack redistribute (722.40118s) stopped
T02 << 1463102199.81506610 Distribute overlap matrix (2709.94279s) stopped
T02 >> 1463102199.81953907 Blacs Orbital Layouts (21527.70908s) started
T02 >> 1463102199.82797408 General diagonalize (21407.14292s) started
T02 << 1463102255.75500989 General diagonalize (21463.06996s) stopped
T02 >> 1463102255.75505495 Redistribute coefs (1.83254s) started
T02 << 1463102255.75961304 Redistribute coefs (1.83710s) stopped
T02 >> 1463102255.75965309 Send coefs to domains (115.41462s) started
T02 << 1463102255.93357611 Send coefs to domains (115.58854s) stopped
T02 << 1463102255.93425989 Blacs Orbital Layouts (21583.82380s) stopped
T02 >> 1463102255.93429589 Calculate projections (1064.91006s) started
T02 << 1463102258.83578610 Calculate projections (1067.81155s) stopped
T02 << 1463102258.83618808 LCAO eigensolver (26218.96511s) stopped
T02 >> 1463102259.90925908 Density (5882.07039s) started
T02 >> 1463102259.90927410 Pseudo density (4857.36484s) started
T02 >> 1463102259.91137099 Calculate density matrix (4433.27745s) started
T02 << 1463102275.74263501 Calculate density matrix (4449.10871s) stopped
T02 >> 1463102275.74269700 Construct density (417.80602s) started
T02 << 1463102277.08482504 Construct density (419.14815s) stopped
T02 >> 1463102277.09930992 Symmetrize density (0.02594s) started
T02 << 1463102277.09936500 Symmetrize density (0.02600s) stopped
T02 << 1463102277.10132408 Pseudo density (4874.55689s) stopped
T02 >> 1463102277.10137796 Atomic density matrices (898.41763s) started
T02 << 1463102280.11950898 Atomic density matrices (901.43576s) stopped
T02 >> 1463102280.11955500 Multipole moments (3.70701s) started
T02 << 1463102280.13419509 Multipole moments (3.72165s) stopped
T02 >> 1463102280.13421893 Normalize (1.99405s) started
T02 << 1463102280.14010811 Normalize (1.99993s) stopped
T02 >> 1463102280.14014912 Mix (120.56226s) started
T02 << 1463102280.54782009 Mix (120.96993s) stopped
T02 << 1463102280.54785395 Density (5902.70898s) stopped
T02 >> 1463102280.54787803 Hamiltonian (15553.31211s) started
T02 >> 1463102280.54789305 vbar (7.55165s) started
T02 << 1463102280.57275391 vbar (7.57651s) stopped
T02 >> 1463102280.57281089 XC 3D grid (8666.80866s) started
T02 >> 1463102281.05119395 van der Waals (8384.50095s) started
T02 >> 1463102281.15581799 semilocal (1686.52776s) started
T02 << 1463102286.46263695 semilocal (1691.83458s) stopped
T02 >> 1463102286.53273797 redistribute (855.50148s) started
T02 << 1463102287.61780405 redistribute (856.58654s) stopped
T02 >> 1463102287.61790895 libvdwxc nonlocal (5787.22675s) started
T02 << 1463102306.15929508 libvdwxc nonlocal (5805.76814s) stopped
T02 >> 1463102306.15933990 redistribute (856.58657s) started
T02 << 1463102307.98818898 redistribute (858.41542s) stopped
T02 << 1463102307.98949909 van der Waals (8411.43925s) stopped
T02 << 1463102308.40046191 XC 3D grid (8694.63631s) stopped
T02 >> 1463102308.40052009 Poisson (1596.07629s) started
T02 << 1463102312.82512999 Poisson (1600.50090s) stopped
T02 >> 1463102312.82521391 Hartree integrate/restrict (118.37383s) started
T02 << 1463102312.86256099 Hartree integrate/restrict (118.41117s) stopped
T02 >> 1463102312.86261892 Hartree integrate/restrict (118.41121s) started
T02 << 1463102313.19941807 Hartree integrate/restrict (118.74801s) stopped
T02 >> 1463102313.19953990 Atomic (2954.85758s) started
T02 >> 1463102313.20242095 XC Correction (0.01136s) started
T02 << 1463102313.20244098 XC Correction (0.01138s) stopped
T02 << 1463102325.02575588 Atomic (2966.68380s) stopped
T02 >> 1463102325.02587605 Communicate (2209.55568s) started
T02 << 1463102334.74341893 Communicate (2219.27323s) stopped
T02 << 1463102334.74345589 Hamiltonian (15607.50769s) stopped
T02 >> 1463102334.74347997 LCAO eigensolver (26218.96513s) started
T02 >> 1463102334.74349308 Potential matrix (554.94591s) started
T02 << 1463102336.18342590 Potential matrix (556.38585s) stopped
T02 >> 1463102336.18351007 DistributedAtomicCorrection (300.57837s) started
T02 << 1463102337.02564597 DistributedAtomicCorrection (301.42051s) stopped
T02 >> 1463102337.02572608 Distribute overlap matrix (2709.94281s) started
T02 >> 1463102337.02574992 blocked summation (1983.81745s) started
T02 << 1463102342.74467206 blocked summation (1989.53637s) stopped
T02 >> 1463102342.75389600 Scalapack redistribute (722.40124s) started
T02 << 1463102344.30380893 Scalapack redistribute (723.95115s) stopped
T02 << 1463102344.30388188 Distribute overlap matrix (2717.22096s) stopped
T02 >> 1463102344.30793405 Blacs Orbital Layouts (21583.82382s) started
T02 >> 1463102344.31611705 General diagonalize (21463.06999s) started
T02 << 1463102399.01908493 General diagonalize (21517.77296s) stopped
T02 >> 1463102399.01912999 Redistribute coefs (1.83713s) started
T02 << 1463102399.02313399 Redistribute coefs (1.84114s) stopped
T02 >> 1463102399.02317309 Send coefs to domains (115.58859s) started
T02 << 1463102399.43443704 Send coefs to domains (115.99985s) stopped
T02 << 1463102399.43486905 Blacs Orbital Layouts (21638.95075s) stopped
T02 >> 1463102399.43491101 Calculate projections (1067.81160s) started
T02 << 1463102402.33359790 Calculate projections (1070.71028s) stopped
T02 << 1463102402.33390188 LCAO eigensolver (26286.55555s) stopped
T02 << 1463102403.42304111 SCF-cycle (48301.13679s) stopped
T02 >> 1463102407.71538711 Force calculation (6202.85429s) started
T02 >> 1463102407.71543789 LCAO forces (5004.07254s) started
T02 >> 1463102407.71578598 Initial (0.00165s) started
T02 << 1463102407.71579695 Initial (0.00166s) stopped
T02 >> 1463102407.72302294 Get density matrix (2671.18108s) started
T02 << 1463102416.89335990 Get density matrix (2680.35142s) stopped
T02 >> 1463102416.89341998 Potential (700.79409s) started
T02 << 1463102426.78544211 Potential (710.68611s) stopped
T02 >> 1463102426.78550005 Get density matrix (2680.35147s) started
T02 << 1463102455.56301308 Get density matrix (2709.12898s) stopped
T02 >> 1463102455.56314993 Prepare TCI loop (185.43504s) started
T02 >> 1463102455.56363606 Get neighbors (155.42652s) started
T02 << 1463102457.61974406 Get neighbors (157.48263s) stopped
T02 >> 1463102457.62021089 broadcast dH (29.92209s) started
T02 << 1463102458.57665491 broadcast dH (30.87854s) stopped
T02 << 1463102458.57669806 Prepare TCI loop (188.44859s) stopped
T02 >> 1463102458.57671809 Not so complicated loop (463.55455s) started
T02 << 1463102464.82814789 Not so complicated loop (469.80598s) stopped
T02 >> 1463102464.95047212 Complicated loop (972.03564s) started
T02 << 1463102478.18502307 Complicated loop (985.27019s) stopped
T02 >> 1463102478.19641590 Wait for sum (0.00782s) started
T02 << 1463102478.19650793 Wait for sum (0.00792s) stopped
T02 << 1463102478.19652295 LCAO forces (5074.55363s) stopped
T02 << 1463102495.13382101 Force calculation (6290.27272s) stopped
T02 >> 1463102495.15226412 Initialization (9936.77099s) started
T02 << 1463102495.15246391 Initialization (9936.77119s) stopped
T02 >> 1463102495.15272808 Initialization (9936.77120s) started
T02 << 1463102495.15286803 Initialization (9936.77134s) stopped
T02 >> 1463102495.15300393 Initialization (9936.77136s) started
T02 << 1463102495.15314102 Initialization (9936.77149s) stopped
T02 >> 1463102515.45837593 Initialization (9936.77151s) started
T02 >> 1463102515.55926991 Basic WFS set positions (9.45043s) started
T02 >> 1463102515.55929494 Redistribute (0.02695s) started
T02 << 1463102515.55942988 Redistribute (0.02708s) stopped
T02 << 1463102515.71826911 Basic WFS set positions (9.60943s) stopped
T02 >> 1463102515.71831799 Basis functions set positions (160.64675s) started
T02 << 1463102518.10272789 Basis functions set positions (163.03116s) stopped
T02 >> 1463102518.10693502 TCI: Calculate S, T, P (1486.62404s) started
T02 << 1463102540.05307508 TCI: Calculate S, T, P (1508.57018s) stopped
T02 >> 1463102540.05317593 blocked summation (2638.18152s) started
T02 << 1463102585.61839199 blocked summation (2683.74673s) stopped
T02 >> 1463102585.62753892 Scalapack redistribute (365.89882s) started
T02 << 1463102589.56108308 Scalapack redistribute (369.83236s) stopped
T02 >> 1463102589.56211996 blocked summation (2683.74677s) started
T02 << 1463102590.59227610 blocked summation (2684.77692s) stopped
T02 >> 1463102590.60193896 Scalapack redistribute (369.83242s) started
T02 << 1463102590.87713289 Scalapack redistribute (370.10762s) stopped
T02 >> 1463102590.87912607 Redistribute (0.10643s) started
T02 << 1463102590.87991309 Redistribute (0.10722s) stopped
T02 >> 1463102592.65707397 Redistribute (0.10723s) started
T02 << 1463102592.65767789 Redistribute (0.10784s) stopped
T02 >> 1463102592.67099595 LCAO WFS Initialize (5129.51835s) started
T02 >> 1463102592.67105699 Density initialize from wavefunctions (1045.09913s) started
T02 >> 1463102592.67668605 Calculate density matrix (717.90998s) started
T02 << 1463102602.55964804 Calculate density matrix (727.79295s) stopped
T02 >> 1463102602.55975008 Construct density (96.41924s) started
T02 << 1463102603.89223194 Construct density (97.75172s) stopped
T02 >> 1463102603.90596700 Symmetrize density (0.00590s) started
T02 << 1463102603.90602303 Symmetrize density (0.00596s) stopped
T02 << 1463102607.09532094 Density initialize from wavefunctions (1059.52339s) stopped
T02 >> 1463102607.09570789 Hamiltonian (4083.41922s) started
T02 >> 1463102607.09572911 vbar (1.74155s) started
T02 << 1463102607.12178707 vbar (1.76761s) stopped
T02 >> 1463102607.12184906 XC 3D grid (2025.87445s) started
T02 >> 1463102607.61039400 van der Waals (1960.57333s) started
T02 >> 1463102607.71309996 semilocal (398.04275s) started
T02 << 1463102613.16802907 semilocal (403.49768s) stopped
T02 >> 1463102613.23987103 redistribute (195.55765s) started
T02 << 1463102614.14821696 redistribute (196.46599s) stopped
T02 >> 1463102614.14825892 libvdwxc nonlocal (1354.09109s) started
T02 << 1463102632.58746600 libvdwxc nonlocal (1372.53030s) stopped
T02 >> 1463102632.58753204 redistribute (196.46602s) started
T02 << 1463102634.40903497 redistribute (198.28753s) stopped
T02 << 1463102634.41006708 van der Waals (1987.37300s) stopped
T02 << 1463102634.83576298 XC 3D grid (2053.58836s) stopped
T02 >> 1463102634.83582091 Poisson (751.37027s) started
T02 << 1463102645.67546701 Poisson (762.20991s) stopped
T02 >> 1463102645.67558789 Hartree integrate/restrict (27.79567s) started
T02 << 1463102645.71328807 Hartree integrate/restrict (27.83337s) stopped
T02 >> 1463102645.71340609 Hartree integrate/restrict (27.83345s) started
T02 << 1463102646.04723310 Hartree integrate/restrict (28.16728s) stopped
T02 >> 1463102646.04736304 Atomic (743.70146s) started
T02 >> 1463102646.05103707 XC Correction (0.00282s) started
T02 << 1463102646.05105591 XC Correction (0.00283s) stopped
T02 << 1463102658.44897199 Atomic (756.10307s) stopped
T02 >> 1463102658.44915795 Communicate (532.88728s) started
T02 << 1463102668.12264395 Communicate (542.56077s) stopped
T02 << 1463102668.12267900 Hamiltonian (4144.44619s) stopped
T02 << 1463102668.12269211 LCAO WFS Initialize (5204.97004s) stopped
T02 << 1463102668.13495898 Initialization (10089.44810s) stopped
T02 >> 1463102668.16239691 SCF-cycle (48301.13681s) started
T02 >> 1463102668.16244888 LCAO eigensolver (26286.55557s) started
T02 >> 1463102668.16246295 Potential matrix (556.38589s) started
T02 << 1463102669.60267997 Potential matrix (557.82611s) stopped
T02 >> 1463102669.60275006 DistributedAtomicCorrection (301.42054s) started
T02 << 1463102670.41041088 DistributedAtomicCorrection (302.22820s) stopped
T02 >> 1463102670.41045690 Distribute overlap matrix (2717.22098s) started
T02 >> 1463102670.41049600 blocked summation (1989.53640s) started
T02 << 1463102676.19560409 blocked summation (1995.32151s) stopped
T02 >> 1463102676.20483494 Scalapack redistribute (723.95120s) started
T02 << 1463102677.69515705 Scalapack redistribute (725.44152s) stopped
T02 << 1463102677.69520807 Distribute overlap matrix (2724.50573s) stopped
T02 >> 1463102677.69917202 Blacs Orbital Layouts (21638.95077s) started
T02 >> 1463102677.70751405 General diagonalize (21517.77300s) started
T02 << 1463102732.77280998 General diagonalize (21572.83829s) stopped
T02 >> 1463102732.77285504 Redistribute coefs (1.84116s) started
T02 << 1463102732.77710295 Redistribute coefs (1.84541s) stopped
T02 >> 1463102732.77714491 Send coefs to domains (115.99992s) started
T02 << 1463102732.88730907 Send coefs to domains (116.11008s) stopped
T02 << 1463102732.88780499 Blacs Orbital Layouts (21694.13941s) stopped
T02 >> 1463102732.88784003 Calculate projections (1070.71033s) started
T02 << 1463102735.78275990 Calculate projections (1073.60525s) stopped
T02 << 1463102735.78295112 LCAO eigensolver (26354.17607s) stopped
T02 >> 1463102736.85312390 Density (5902.70899s) started
T02 >> 1463102736.85314012 Pseudo density (4874.55693s) started
T02 >> 1463102736.85572600 Calculate density matrix (4449.10875s) started
T02 << 1463102751.08805203 Calculate density matrix (4463.34108s) stopped
T02 >> 1463102751.08813810 Construct density (419.14820s) started
T02 << 1463102752.43041611 Construct density (420.49048s) stopped
T02 >> 1463102752.44471407 Symmetrize density (0.02602s) started
T02 << 1463102752.44477010 Symmetrize density (0.02607s) stopped
T02 << 1463102752.44660711 Pseudo density (4890.15040s) stopped
T02 >> 1463102752.44666910 Atomic density matrices (901.43578s) started
T02 << 1463102755.34787107 Atomic density matrices (904.33698s) stopped
T02 >> 1463102755.34790397 Multipole moments (3.72167s) started
T02 << 1463102755.36254692 Multipole moments (3.73631s) stopped
T02 >> 1463102755.36257100 Normalize (1.99996s) started
T02 << 1463102755.36838508 Normalize (2.00578s) stopped
T02 >> 1463102755.36845708 Mix (120.96997s) started
T02 << 1463102755.89197111 Mix (121.49348s) stopped
T02 << 1463102755.89203191 Density (5921.74790s) stopped
T02 >> 1463102755.89206004 Hamiltonian (15607.50770s) started
T02 >> 1463102755.89207506 vbar (7.57654s) started
T02 << 1463102755.91018510 vbar (7.59465s) stopped
T02 >> 1463102755.91026902 XC 3D grid (8694.63636s) started
T02 >> 1463102756.30185008 van der Waals (8411.43932s) started
T02 >> 1463102756.41246510 semilocal (1691.83466s) started
T02 << 1463102761.88383389 semilocal (1697.30603s) stopped
T02 >> 1463102761.95225501 redistribute (858.41549s) started
T02 << 1463102762.84221101 redistribute (859.30544s) stopped
T02 >> 1463102762.84226108 libvdwxc nonlocal (5805.76817s) started
T02 << 1463102781.43261409 libvdwxc nonlocal (5824.35852s) stopped
T02 >> 1463102781.43271208 redistribute (859.30548s) started
T02 << 1463102783.17730904 redistribute (861.05008s) stopped
T02 << 1463102783.17849994 van der Waals (8438.31597s) stopped
T02 << 1463102783.60249710 XC 3D grid (8722.32858s) stopped
T02 >> 1463102783.60254502 Poisson (1600.50097s) started
T02 << 1463102789.54073095 Poisson (1606.43915s) stopped
T02 >> 1463102789.54082608 Hartree integrate/restrict (118.74807s) started
T02 << 1463102789.58242702 Hartree integrate/restrict (118.78967s) stopped
T02 >> 1463102789.58247709 Hartree integrate/restrict (118.78970s) started
T02 << 1463102789.91657805 Hartree integrate/restrict (119.12380s) stopped
T02 >> 1463102789.91667795 Atomic (2966.68382s) started
T02 >> 1463102789.92039990 XC Correction (0.01140s) started
T02 << 1463102789.92043090 XC Correction (0.01143s) stopped
T02 << 1463102802.25271106 Atomic (2979.01986s) stopped
T02 >> 1463102802.25285697 Communicate (2219.27325s) started
T02 << 1463102811.97008991 Communicate (2228.99049s) stopped
T02 << 1463102811.97011805 Hamiltonian (15663.58576s) stopped
T02 >> 1463102811.97014093 LCAO eigensolver (26354.17609s) started
T02 >> 1463102811.97015405 Potential matrix (557.82615s) started
T02 << 1463102813.42048407 Potential matrix (559.27648s) stopped
T02 >> 1463102813.42057300 DistributedAtomicCorrection (302.22824s) started
T02 << 1463102814.23221302 DistributedAtomicCorrection (303.03988s) stopped
T02 >> 1463102814.23233104 Distribute overlap matrix (2724.50574s) started
T02 >> 1463102814.23235703 blocked summation (1995.32154s) started
T02 << 1463102819.99957800 blocked summation (2001.08876s) stopped
T02 >> 1463102820.00859189 Scalapack redistribute (725.44155s) started
T02 << 1463102821.59741592 Scalapack redistribute (727.03038s) stopped
T02 << 1463102821.59753108 Distribute overlap matrix (2731.87094s) stopped
T02 >> 1463102821.60192299 Blacs Orbital Layouts (21694.13943s) started
T02 >> 1463102821.61015201 General diagonalize (21572.83833s) started
T02 << 1463102879.57038593 General diagonalize (21630.79856s) stopped
T02 >> 1463102879.57043910 Redistribute coefs (1.84544s) started
T02 << 1463102879.57537293 Redistribute coefs (1.85038s) stopped
T02 >> 1463102879.57543993 Send coefs to domains (116.11015s) started
T02 << 1463102879.91472793 Send coefs to domains (116.44943s) stopped
T02 << 1463102879.91515708 Blacs Orbital Layouts (21752.45266s) stopped
T02 >> 1463102879.91518998 Calculate projections (1073.60530s) started
T02 << 1463102882.81960297 Calculate projections (1076.50972s) stopped
T02 << 1463102882.81981802 LCAO eigensolver (26425.02576s) stopped
T02 >> 1463102883.87220907 Density (5921.74791s) started
T02 >> 1463102883.87222505 Pseudo density (4890.15045s) started
T02 >> 1463102883.87512207 Calculate density matrix (4463.34113s) started
T02 << 1463102898.05236697 Calculate density matrix (4477.51838s) stopped
T02 >> 1463102898.05244303 Construct density (420.49053s) started
T02 << 1463102899.39802599 Construct density (421.83611s) stopped
T02 >> 1463102899.41416407 Symmetrize density (0.02609s) started
T02 << 1463102899.41423202 Symmetrize density (0.02616s) stopped
T02 << 1463102899.41653204 Pseudo density (4905.69476s) stopped
T02 >> 1463102899.41659808 Atomic density matrices (904.33701s) started
T02 << 1463102902.20588994 Atomic density matrices (907.12630s) stopped
T02 >> 1463102902.20594192 Multipole moments (3.73633s) started
T02 << 1463102902.22039795 Multipole moments (3.75079s) stopped
T02 >> 1463102902.22042203 Normalize (2.00583s) started
T02 << 1463102902.22685695 Normalize (2.01227s) stopped
T02 >> 1463102902.22690606 Mix (121.49354s) started
T02 << 1463102902.58431792 Mix (121.85095s) stopped
T02 << 1463102902.58441305 Density (5940.46012s) stopped
T02 >> 1463102902.58446193 Hamiltonian (15663.58578s) started
T02 >> 1463102902.58448291 vbar (7.59470s) started
T02 << 1463102902.61031008 vbar (7.62052s) stopped
T02 >> 1463102902.61043406 XC 3D grid (8722.32862s) started
T02 >> 1463102903.08769202 van der Waals (8438.31603s) started
T02 >> 1463102903.18873811 semilocal (1697.30612s) started
T02 << 1463102908.55105305 semilocal (1702.66844s) stopped
T02 >> 1463102908.62173510 redistribute (861.05015s) started
T02 << 1463102909.62715602 redistribute (862.05558s) stopped
T02 >> 1463102909.62727594 libvdwxc nonlocal (5824.35860s) started
T02 << 1463102928.00333190 libvdwxc nonlocal (5842.73465s) stopped
T02 >> 1463102928.00340199 redistribute (862.05561s) started
T02 << 1463102929.82412195 redistribute (863.87633s) stopped
T02 << 1463102929.82545090 van der Waals (8465.05378s) stopped
T02 << 1463102930.24862099 XC 3D grid (8749.96681s) stopped
T02 >> 1463102930.24866390 Poisson (1606.43923s) started
T02 << 1463102936.36078691 Poisson (1612.55135s) stopped
T02 >> 1463102936.36088300 Hartree integrate/restrict (119.12384s) started
T02 << 1463102936.39806104 Hartree integrate/restrict (119.16102s) stopped
T02 >> 1463102936.39812708 Hartree integrate/restrict (119.16106s) started
T02 << 1463102936.73272395 Hartree integrate/restrict (119.49566s) stopped
T02 >> 1463102936.73284292 Atomic (2979.01988s) started
T02 >> 1463102936.73575997 XC Correction (0.01144s) started
T02 << 1463102936.73577905 XC Correction (0.01146s) stopped
T02 << 1463102949.12836099 Atomic (2991.41540s) stopped
T02 >> 1463102949.12847805 Communicate (2228.99050s) started
T02 << 1463102958.75863409 Communicate (2238.62066s) stopped
T02 << 1463102958.75867009 Hamiltonian (15719.75998s) stopped
T02 >> 1463102958.75869393 LCAO eigensolver (26425.02578s) started
T02 >> 1463102958.75870609 Potential matrix (559.27653s) started
T02 << 1463102960.20164990 Potential matrix (560.71947s) stopped
T02 >> 1463102960.20171905 DistributedAtomicCorrection (303.03993s) started
T02 << 1463102961.00853109 DistributedAtomicCorrection (303.84674s) stopped
T02 >> 1463102961.00863290 Distribute overlap matrix (2731.87096s) started
T02 >> 1463102961.00865698 blocked summation (2001.08880s) started
T02 << 1463102966.85214090 blocked summation (2006.93228s) stopped
T02 >> 1463102966.86166000 Scalapack redistribute (727.03044s) started
T02 << 1463102968.40882611 Scalapack redistribute (728.57761s) stopped
T02 << 1463102968.40893102 Distribute overlap matrix (2739.27125s) stopped
T02 >> 1463102968.41323090 Blacs Orbital Layouts (21752.45268s) started
T02 >> 1463102968.42159510 General diagonalize (21630.79860s) started
T02 << 1463103028.85613298 General diagonalize (21691.23314s) stopped
T02 >> 1463103028.85618591 Redistribute coefs (1.85043s) started
T02 << 1463103028.86113596 Redistribute coefs (1.85538s) stopped
T02 >> 1463103028.86120510 Send coefs to domains (116.44949s) started
T02 << 1463103029.29912400 Send coefs to domains (116.88741s) stopped
T02 << 1463103029.29952407 Blacs Orbital Layouts (21813.33897s) stopped
T02 >> 1463103029.29956603 Calculate projections (1076.50978s) started
T02 << 1463103032.19936204 Calculate projections (1079.40958s) stopped
T02 << 1463103032.19970798 LCAO eigensolver (26498.46680s) stopped
T02 >> 1463103033.25047398 Density (5940.46014s) started
T02 >> 1463103033.25048900 Pseudo density (4905.69481s) started
T02 >> 1463103033.25329900 Calculate density matrix (4477.51843s) started
T02 << 1463103047.38195491 Calculate density matrix (4491.64709s) stopped
T02 >> 1463103047.38200903 Construct density (421.83617s) started
T02 << 1463103048.72446990 Construct density (423.17863s) stopped
T02 >> 1463103048.73849607 Symmetrize density (0.02618s) started
T02 << 1463103048.73855209 Symmetrize density (0.02623s) stopped
T02 << 1463103048.74049997 Pseudo density (4921.18482s) stopped
T02 >> 1463103048.74055600 Atomic density matrices (907.12633s) started
T02 << 1463103051.60278702 Atomic density matrices (909.98856s) stopped
T02 >> 1463103051.60283303 Multipole moments (3.75080s) started
T02 << 1463103051.61728191 Multipole moments (3.76525s) stopped
T02 >> 1463103051.61730599 Normalize (2.01230s) started
T02 << 1463103051.62311196 Normalize (2.01811s) stopped
T02 >> 1463103051.62316608 Mix (121.85105s) started
T02 << 1463103051.97398710 Mix (122.20187s) stopped
T02 << 1463103051.97405505 Density (5959.18372s) stopped
T02 >> 1463103051.97408295 Hamiltonian (15719.76000s) started
T02 >> 1463103051.97409797 vbar (7.62059s) started
T02 << 1463103052.00092411 vbar (7.64742s) stopped
T02 >> 1463103052.00106812 XC 3D grid (8749.96684s) started
T02 >> 1463103052.49253297 van der Waals (8465.05384s) started
T02 >> 1463103052.59465408 semilocal (1702.66854s) started
T02 << 1463103057.94437099 semilocal (1708.01826s) stopped
T02 >> 1463103058.01545811 redistribute (863.87639s) started
T02 << 1463103059.03701401 redistribute (864.89794s) stopped
T02 >> 1463103059.03712797 libvdwxc nonlocal (5842.73470s) started
T02 << 1463103077.69032097 libvdwxc nonlocal (5861.38790s) stopped
T02 >> 1463103077.69038701 redistribute (864.89797s) started
T02 << 1463103079.76129508 redistribute (866.96888s) stopped
T02 << 1463103079.76351905 van der Waals (8492.32482s) stopped
T02 << 1463103080.17911196 XC 3D grid (8778.14489s) stopped
T02 >> 1463103080.17915511 Poisson (1612.55142s) started
T02 << 1463103084.60381389 Poisson (1616.97608s) stopped
T02 >> 1463103084.60387206 Hartree integrate/restrict (119.49572s) started
T02 << 1463103084.63995290 Hartree integrate/restrict (119.53180s) stopped
T02 >> 1463103084.64001107 Hartree integrate/restrict (119.53183s) started
T02 << 1463103084.98570204 Hartree integrate/restrict (119.87752s) stopped
T02 >> 1463103084.98579097 Atomic (2991.41542s) started
T02 >> 1463103084.98875403 XC Correction (0.01147s) started
T02 << 1463103084.98877311 XC Correction (0.01149s) stopped
T02 << 1463103097.29079509 Atomic (3003.72043s) stopped
T02 >> 1463103097.29091001 Communicate (2238.62068s) started
T02 << 1463103106.96222091 Communicate (2248.29199s) stopped
T02 << 1463103106.96224594 Hamiltonian (15774.74816s) stopped
T02 >> 1463103106.96226692 LCAO eigensolver (26498.46681s) started
T02 >> 1463103106.96227789 Potential matrix (560.71951s) started
T02 << 1463103108.41579795 Potential matrix (562.17303s) stopped
T02 >> 1463103108.41587210 DistributedAtomicCorrection (303.84678s) started
T02 << 1463103109.22823906 DistributedAtomicCorrection (304.65914s) stopped
T02 >> 1463103109.22833705 Distribute overlap matrix (2739.27127s) started
T02 >> 1463103109.22836089 blocked summation (2006.93231s) started
T02 << 1463103115.01749110 blocked summation (2012.72144s) stopped
T02 >> 1463103115.02677393 Scalapack redistribute (728.57767s) started
T02 << 1463103116.58941197 Scalapack redistribute (730.14031s) stopped
T02 << 1463103116.58951592 Distribute overlap matrix (2746.63244s) stopped
T02 >> 1463103116.59394693 Blacs Orbital Layouts (21813.33900s) started
T02 >> 1463103116.60233402 General diagonalize (21691.23318s) started
T02 << 1463103172.35099292 General diagonalize (21746.98184s) stopped
T02 >> 1463103172.35104704 Redistribute coefs (1.85544s) started
T02 << 1463103172.35603499 Redistribute coefs (1.86042s) stopped
T02 >> 1463103172.35610509 Send coefs to domains (116.88745s) started
T02 << 1463103172.49860191 Send coefs to domains (117.02995s) stopped
T02 << 1463103172.49913502 Blacs Orbital Layouts (21869.24418s) stopped
T02 >> 1463103172.49918389 Calculate projections (1079.40963s) started
T02 << 1463103175.40277004 Calculate projections (1082.31322s) stopped
T02 << 1463103175.40320492 LCAO eigensolver (26566.90775s) stopped
T02 >> 1463103176.47734904 Density (5959.18373s) started
T02 >> 1463103176.47736502 Pseudo density (4921.18486s) started
T02 >> 1463103176.48031998 Calculate density matrix (4491.64712s) started
T02 << 1463103191.39873910 Calculate density matrix (4506.56554s) stopped
T02 >> 1463103191.39880800 Construct density (423.17868s) started
T02 << 1463103192.74789810 Construct density (424.52777s) stopped
T02 >> 1463103192.76425910 Symmetrize density (0.02625s) started
T02 << 1463103192.76432800 Symmetrize density (0.02632s) stopped
T02 << 1463103192.76661897 Pseudo density (4937.47412s) stopped
T02 >> 1463103192.76669192 Atomic density matrices (909.98859s) started
T02 << 1463103195.61173892 Atomic density matrices (912.83363s) stopped
T02 >> 1463103195.61179090 Multipole moments (3.76527s) started
T02 << 1463103195.62670803 Multipole moments (3.78018s) stopped
T02 >> 1463103195.62673402 Normalize (2.01815s) started
T02 << 1463103195.63315010 Normalize (2.02456s) stopped
T02 >> 1463103195.63320494 Mix (122.20193s) started
T02 << 1463103196.10484505 Mix (122.67357s) stopped
T02 << 1463103196.10490394 Density (5978.81129s) stopped
T02 >> 1463103196.10493302 Hamiltonian (15774.74817s) started
T02 >> 1463103196.10494804 vbar (7.64750s) started
T02 << 1463103196.12736011 vbar (7.66991s) stopped
T02 >> 1463103196.12744594 XC 3D grid (8778.14492s) started
T02 >> 1463103196.58918905 van der Waals (8492.32488s) started
T02 >> 1463103196.69490790 semilocal (1708.01832s) started
T02 << 1463103202.04539108 semilocal (1713.36881s) stopped
T02 >> 1463103202.11071396 redistribute (866.96893s) started
T02 << 1463103203.11313200 redistribute (867.97135s) stopped
T02 >> 1463103203.11328793 libvdwxc nonlocal (5861.38795s) started
T02 << 1463103221.77163100 libvdwxc nonlocal (5880.04629s) stopped
T02 >> 1463103221.77172995 redistribute (867.97139s) started
T02 << 1463103223.33860707 redistribute (869.53826s) stopped
T02 << 1463103223.34055400 van der Waals (8519.07624s) stopped
T02 << 1463103223.74843502 XC 3D grid (8805.76591s) stopped
T02 >> 1463103223.74848509 Poisson (1616.97612s) started
T02 << 1463103228.35949612 Poisson (1621.58713s) stopped
T02 >> 1463103228.35957193 Hartree integrate/restrict (119.87756s) started
T02 << 1463103228.40210700 Hartree integrate/restrict (119.92010s) stopped
T02 >> 1463103228.40219212 Hartree integrate/restrict (119.92016s) started
T02 << 1463103228.75084710 Hartree integrate/restrict (120.26881s) stopped
T02 >> 1463103228.75094008 Atomic (3003.72045s) started
T02 >> 1463103228.75427294 XC Correction (0.01151s) started
T02 << 1463103228.75430393 XC Correction (0.01154s) stopped
T02 << 1463103240.50857496 Atomic (3015.47809s) stopped
T02 >> 1463103240.50872493 Communicate (2248.29201s) started
T02 << 1463103249.87305307 Communicate (2257.65634s) stopped
T02 << 1463103249.87309408 Hamiltonian (15828.51633s) stopped
T02 >> 1463103249.87312293 LCAO eigensolver (26566.90777s) started
T02 >> 1463103249.87313604 Potential matrix (562.17307s) started
T02 << 1463103251.33036804 Potential matrix (563.63031s) stopped
T02 >> 1463103251.33045506 DistributedAtomicCorrection (304.65918s) started
T02 << 1463103252.16724300 DistributedAtomicCorrection (305.49597s) stopped
T02 >> 1463103252.16737103 Distribute overlap matrix (2746.63246s) started
T02 >> 1463103252.16739607 blocked summation (2012.72147s) started
T02 << 1463103257.85385799 blocked summation (2018.40794s) stopped
T02 >> 1463103257.86365795 Scalapack redistribute (730.14037s) started
T02 << 1463103259.43976498 Scalapack redistribute (731.71648s) stopped
T02 << 1463103259.43984389 Distribute overlap matrix (2753.90493s) stopped
T02 >> 1463103259.44428802 Blacs Orbital Layouts (21869.24420s) started
T02 >> 1463103259.45321703 General diagonalize (21746.98189s) started
T02 << 1463103318.33599210 General diagonalize (21805.86466s) stopped
T02 >> 1463103318.33603811 Redistribute coefs (1.86048s) started
T02 << 1463103318.34050703 Redistribute coefs (1.86495s) stopped
T02 >> 1463103318.34054589 Send coefs to domains (117.03000s) started
T02 << 1463103318.59105301 Send coefs to domains (117.28051s) stopped
T02 << 1463103318.59162688 Blacs Orbital Layouts (21928.39154s) stopped
T02 >> 1463103318.59166598 Calculate projections (1082.31328s) started
T02 << 1463103321.49541306 Calculate projections (1085.21703s) stopped
T02 << 1463103321.49579811 LCAO eigensolver (26638.53045s) stopped
T02 << 1463103322.56610394 SCF-cycle (48955.54051s) stopped
T02 >> 1463103327.49381399 Force calculation (6290.27275s) started
T02 >> 1463103327.49386096 LCAO forces (5074.55364s) started
T02 >> 1463103327.49419999 Initial (0.00167s) started
T02 << 1463103327.49421096 Initial (0.00168s) stopped
T02 >> 1463103327.50143099 Get density matrix (2709.12903s) started
T02 << 1463103336.70495605 Get density matrix (2718.33255s) stopped
T02 >> 1463103336.70502496 Potential (710.68615s) started
T02 << 1463103346.56450295 Potential (720.54563s) stopped
T02 >> 1463103346.56456089 Get density matrix (2718.33261s) started
T02 << 1463103374.91093111 Get density matrix (2746.67898s) stopped
T02 >> 1463103374.91105604 Prepare TCI loop (188.44860s) started
T02 >> 1463103374.91151309 Get neighbors (157.48269s) started
T02 << 1463103376.95843196 Get neighbors (159.52960s) stopped
T02 >> 1463103376.95934510 broadcast dH (30.87856s) started
T02 << 1463103377.91416001 broadcast dH (31.83338s) stopped
T02 << 1463103377.91420293 Prepare TCI loop (191.45175s) stopped
T02 >> 1463103377.91422200 Not so complicated loop (469.80601s) started
T02 << 1463103384.17412210 Not so complicated loop (476.06591s) stopped
T02 >> 1463103384.29663706 Complicated loop (985.27022s) started
T02 << 1463103397.51241708 Complicated loop (998.48600s) stopped
T02 >> 1463103397.52232409 Wait for sum (0.00793s) started
T02 << 1463103397.52241397 Wait for sum (0.00802s) stopped
T02 << 1463103397.52242899 LCAO forces (5144.58221s) stopped
T02 << 1463103414.43670607 Force calculation (6377.21564s) stopped
T02 >> 1463103414.45540309 Initialization (10089.44812s) started
T02 << 1463103414.45559812 Initialization (10089.44831s) stopped
T02 >> 1463103414.45586395 Initialization (10089.44833s) started
T02 << 1463103414.45600295 Initialization (10089.44847s) stopped
T02 >> 1463103414.45613790 Initialization (10089.44849s) started
T02 << 1463103414.45627189 Initialization (10089.44862s) stopped
T02 >> 1463103434.89568710 Initialization (10089.44864s) started
T02 >> 1463103434.93429708 Basic WFS set positions (9.60946s) started
T02 >> 1463103434.93432093 Redistribute (0.02710s) started
T02 << 1463103434.93445611 Redistribute (0.02723s) stopped
T02 << 1463103435.09124494 Basic WFS set positions (9.76641s) stopped
T02 >> 1463103435.09130001 Basis functions set positions (163.03119s) started
T02 << 1463103437.48561311 Basis functions set positions (165.42551s) stopped
T02 >> 1463103437.48991895 TCI: Calculate S, T, P (1508.57022s) started
T02 << 1463103459.24506211 TCI: Calculate S, T, P (1530.32536s) stopped
T02 >> 1463103459.24516797 blocked summation (2684.77696s) started
T02 << 1463103504.20161104 blocked summation (2729.73340s) stopped
T02 >> 1463103504.21129990 Scalapack redistribute (370.10766s) started
T02 << 1463103509.51725507 Scalapack redistribute (375.41362s) stopped
T02 >> 1463103509.51826692 blocked summation (2729.73343s) started
T02 << 1463103510.63551593 blocked summation (2730.85068s) stopped
T02 >> 1463103510.64495707 Scalapack redistribute (375.41368s) started
T02 << 1463103510.93181992 Scalapack redistribute (375.70054s) stopped
T02 >> 1463103510.93391204 Redistribute (0.10786s) started
T02 << 1463103510.93470812 Redistribute (0.10865s) stopped
T02 >> 1463103512.84183407 Redistribute (0.10867s) started
T02 << 1463103512.84244299 Redistribute (0.10928s) stopped
T02 >> 1463103512.85607004 LCAO WFS Initialize (5204.97006s) started
T02 >> 1463103512.85612988 Density initialize from wavefunctions (1059.52347s) started
T02 >> 1463103512.86088896 Calculate density matrix (727.79302s) started
T02 << 1463103522.90415001 Calculate density matrix (737.83629s) stopped
T02 >> 1463103522.90420508 Construct density (97.75177s) started
T02 << 1463103524.25189710 Construct density (99.09946s) stopped
T02 >> 1463103524.26728296 Symmetrize density (0.00598s) started
T02 << 1463103524.26733899 Symmetrize density (0.00603s) stopped
T02 << 1463103527.53856301 Density initialize from wavefunctions (1074.20590s) stopped
T02 >> 1463103527.53882194 Hamiltonian (4144.44620s) started
T02 >> 1463103527.53883910 vbar (1.76764s) started
T02 << 1463103527.55746388 vbar (1.78626s) stopped
T02 >> 1463103527.55754590 XC 3D grid (2053.58841s) started
T02 >> 1463103528.08001089 van der Waals (1987.37304s) started
T02 >> 1463103528.18256307 semilocal (403.49774s) started
T02 << 1463103533.64338398 semilocal (408.95856s) stopped
T02 >> 1463103533.71056008 redistribute (198.28756s) started
T02 << 1463103534.61803889 redistribute (199.19504s) stopped
T02 >> 1463103534.61808109 libvdwxc nonlocal (1372.53035s) started
T02 << 1463103552.90586591 libvdwxc nonlocal (1390.81813s) stopped
T02 >> 1463103552.90591908 redistribute (199.19507s) started
T02 << 1463103554.79537010 redistribute (201.08452s) stopped
T02 << 1463103554.79729009 van der Waals (2014.09031s) stopped
T02 << 1463103555.21380901 XC 3D grid (2081.24467s) stopped
T02 >> 1463103555.21385098 Poisson (762.21001s) started
T02 << 1463103564.76699305 Poisson (771.76315s) stopped
T02 >> 1463103564.76707101 Hartree integrate/restrict (28.16735s) started
T02 << 1463103564.80353808 Hartree integrate/restrict (28.20382s) stopped
T02 >> 1463103564.80359793 Hartree integrate/restrict (28.20385s) started
T02 << 1463103565.13361597 Hartree integrate/restrict (28.53387s) stopped
T02 >> 1463103565.13373899 Atomic (756.10309s) started
T02 >> 1463103565.13726997 XC Correction (0.00285s) started
T02 << 1463103565.13728905 XC Correction (0.00287s) stopped
T02 << 1463103577.31202888 Atomic (768.28138s) stopped
T02 >> 1463103577.31221390 Communicate (542.56079s) started
T02 << 1463103587.70217705 Communicate (552.95075s) stopped
T02 << 1463103587.70221496 Hamiltonian (4204.60960s) stopped
T02 << 1463103587.70222902 LCAO WFS Initialize (5279.81622s) stopped
T02 << 1463103587.71451902 Initialization (10242.26747s) stopped
T02 >> 1463103587.74207306 SCF-cycle (48955.54054s) started
T02 >> 1463103587.74212503 LCAO eigensolver (26638.53047s) started
T02 >> 1463103587.74213791 Potential matrix (563.63036s) started
T02 << 1463103589.18347001 Potential matrix (565.07169s) stopped
T02 >> 1463103589.18354106 DistributedAtomicCorrection (305.49601s) started
T02 << 1463103590.00240493 DistributedAtomicCorrection (306.31487s) stopped
T02 >> 1463103590.00244999 Distribute overlap matrix (2753.90494s) started
T02 >> 1463103590.00249195 blocked summation (2018.40797s) started
T02 << 1463103595.73127699 blocked summation (2024.13676s) stopped
T02 >> 1463103595.74071598 Scalapack redistribute (731.71652s) started
T02 << 1463103597.29219794 Scalapack redistribute (733.26800s) stopped
T02 << 1463103597.29228306 Distribute overlap matrix (2761.19478s) stopped
T02 >> 1463103597.29603100 Blacs Orbital Layouts (21928.39156s) started
T02 >> 1463103597.30416298 General diagonalize (21805.86470s) started
T02 << 1463103653.56865501 General diagonalize (21862.12919s) stopped
T02 >> 1463103653.56869888 Redistribute coefs (1.86498s) started
T02 << 1463103653.57355309 Redistribute coefs (1.86983s) stopped
T02 >> 1463103653.57359505 Send coefs to domains (117.28055s) started
T02 << 1463103653.94921803 Send coefs to domains (117.65618s) stopped
T02 << 1463103653.94957304 Blacs Orbital Layouts (21985.04510s) stopped
T02 >> 1463103653.94960499 Calculate projections (1085.21708s) started
T02 << 1463103656.85039806 Calculate projections (1088.11787s) stopped
T02 << 1463103656.85076809 LCAO eigensolver (26707.63911s) stopped
T02 >> 1463103657.90804100 Density (5978.81130s) started
T02 >> 1463103657.90805507 Pseudo density (4937.47418s) started
T02 >> 1463103657.91046405 Calculate density matrix (4506.56559s) started
T02 << 1463103672.39468193 Calculate density matrix (4521.04980s) stopped
T02 >> 1463103672.39474010 Construct density (424.52783s) started
T02 << 1463103673.73714805 Construct density (425.87024s) stopped
T02 >> 1463103673.75118089 Symmetrize density (0.02634s) started
T02 << 1463103673.75123692 Symmetrize density (0.02639s) stopped
T02 << 1463103673.75313592 Pseudo density (4953.31926s) stopped
T02 >> 1463103673.75319195 Atomic density matrices (912.83366s) started
T02 << 1463103676.51618004 Atomic density matrices (915.59665s) stopped
T02 >> 1463103676.51621294 Multipole moments (3.78020s) started
T02 << 1463103676.53118205 Multipole moments (3.79517s) stopped
T02 >> 1463103676.53120589 Normalize (2.02460s) started
T02 << 1463103676.53699493 Normalize (2.03039s) stopped
T02 >> 1463103676.53705597 Mix (122.67363s) started
T02 << 1463103676.85437799 Mix (122.99095s) stopped
T02 << 1463103676.85440993 Density (5997.75767s) stopped
T02 >> 1463103676.85443306 Hamiltonian (15828.51635s) started
T02 >> 1463103676.85444808 vbar (7.66996s) started
T02 << 1463103676.87189007 vbar (7.68740s) stopped
T02 >> 1463103676.87198305 XC 3D grid (8805.76595s) started
T02 >> 1463103677.45190406 van der Waals (8519.07636s) started
T02 >> 1463103677.55165100 semilocal (1713.36893s) started
T02 << 1463103682.91439891 semilocal (1718.73168s) stopped
T02 >> 1463103682.98524308 redistribute (869.53835s) started
T02 << 1463103684.03485608 redistribute (870.58796s) stopped
T02 >> 1463103684.03496194 libvdwxc nonlocal (5880.04636s) started
T02 << 1463103702.23700595 libvdwxc nonlocal (5898.24841s) stopped
T02 >> 1463103702.23707390 redistribute (870.58799s) started
T02 << 1463103704.17536306 redistribute (872.52628s) stopped
T02 << 1463103704.17730594 van der Waals (8545.80176s) stopped
T02 << 1463103704.59012794 XC 3D grid (8833.48409s) stopped
T02 >> 1463103704.59016991 Poisson (1621.58718s) started
T02 << 1463103709.05260706 Poisson (1626.04962s) stopped
T02 >> 1463103709.05274296 Hartree integrate/restrict (120.26885s) started
T02 << 1463103709.09022498 Hartree integrate/restrict (120.30633s) stopped
T02 >> 1463103709.09029889 Hartree integrate/restrict (120.30638s) started
T02 << 1463103709.43385410 Hartree integrate/restrict (120.64994s) stopped
T02 >> 1463103709.43393612 Atomic (3015.47812s) started
T02 >> 1463103709.43685102 XC Correction (0.01155s) started
T02 << 1463103709.43687892 XC Correction (0.01158s) stopped
T02 << 1463103721.62976599 Atomic (3027.67395s) stopped
T02 >> 1463103721.62988710 Communicate (2257.65637s) started
T02 << 1463103731.95428395 Communicate (2267.98076s) stopped
T02 << 1463103731.95431590 Hamiltonian (15883.61623s) stopped
T02 >> 1463103731.95433807 LCAO eigensolver (26707.63913s) started
T02 >> 1463103731.95435095 Potential matrix (565.07173s) started
T02 << 1463103733.40033507 Potential matrix (566.51771s) stopped
T02 >> 1463103733.40040588 DistributedAtomicCorrection (306.31491s) started
T02 << 1463103734.22676396 DistributedAtomicCorrection (307.14127s) stopped
T02 >> 1463103734.22689295 Distribute overlap matrix (2761.19479s) started
T02 >> 1463103734.22691703 blocked summation (2024.13679s) started
T02 << 1463103739.97043395 blocked summation (2029.88031s) stopped
T02 >> 1463103739.98036599 Scalapack redistribute (733.26805s) started
T02 << 1463103741.63930202 Scalapack redistribute (734.92699s) stopped
T02 << 1463103741.63939810 Distribute overlap matrix (2768.60730s) stopped
T02 >> 1463103741.64358592 Blacs Orbital Layouts (21985.04512s) started
T02 >> 1463103741.65194511 General diagonalize (21862.12923s) started
T02 << 1463103795.02795506 General diagonalize (21915.50524s) stopped
T02 >> 1463103795.02800894 Redistribute coefs (1.86986s) started
T02 << 1463103795.03390908 Redistribute coefs (1.87577s) stopped
T02 >> 1463103795.03396392 Send coefs to domains (117.65621s) started
T02 << 1463103795.14730811 Send coefs to domains (117.76955s) stopped
T02 << 1463103795.14783406 Blacs Orbital Layouts (22038.54937s) stopped
T02 >> 1463103795.14788103 Calculate projections (1088.11792s) started
T02 << 1463103798.04900193 Calculate projections (1091.01904s) stopped
T02 << 1463103798.04947591 LCAO eigensolver (26773.73427s) stopped
T02 >> 1463103799.12444806 Density (5997.75768s) started
T02 >> 1463103799.12446404 Pseudo density (4953.31930s) started
T02 >> 1463103799.12747598 Calculate density matrix (4521.04984s) started
T02 << 1463103813.35353994 Calculate density matrix (4535.27590s) stopped
T02 >> 1463103813.35361290 Construct density (425.87029s) started
T02 << 1463103814.69643688 Construct density (427.21311s) stopped
T02 >> 1463103814.71299791 Symmetrize density (0.02641s) started
T02 << 1463103814.71306801 Symmetrize density (0.02648s) stopped
T02 << 1463103814.71540093 Pseudo density (4968.91024s) stopped
T02 >> 1463103814.71546888 Atomic density matrices (915.59668s) started
T02 << 1463103817.60542488 Atomic density matrices (918.48663s) stopped
T02 >> 1463103817.60547805 Multipole moments (3.79519s) started
T02 << 1463103817.62044096 Multipole moments (3.81015s) stopped
T02 >> 1463103817.62046599 Normalize (2.03043s) started
T02 << 1463103817.62900090 Normalize (2.03897s) stopped
T02 >> 1463103817.62905693 Mix (122.99098s) started
T02 << 1463103817.98546696 Mix (123.34739s) stopped
T02 << 1463103817.98551702 Density (6016.61875s) stopped
T02 >> 1463103817.98554802 Hamiltonian (15883.61624s) started
T02 >> 1463103817.98556495 vbar (7.68745s) started
T02 << 1463103818.01060605 vbar (7.71249s) stopped
T02 >> 1463103818.01073194 XC 3D grid (8833.48412s) started
T02 >> 1463103818.51488090 van der Waals (8545.80182s) started
T02 >> 1463103818.62141299 semilocal (1718.73175s) started
T02 << 1463103823.97723603 semilocal (1724.08758s) stopped
T02 >> 1463103824.04824209 redistribute (872.52640s) started
T02 << 1463103825.07044196 redistribute (873.54860s) stopped
T02 >> 1463103825.07059193 libvdwxc nonlocal (5898.24846s) started
T02 << 1463103844.43028212 libvdwxc nonlocal (5917.60815s) stopped
T02 >> 1463103844.43034101 redistribute (873.54864s) started
T02 << 1463103845.99981499 redistribute (875.11811s) stopped
T02 << 1463103846.00158405 van der Waals (8573.28852s) stopped
T02 << 1463103846.40866399 XC 3D grid (8861.88206s) stopped
T02 >> 1463103846.40871596 Poisson (1626.04973s) started
T02 << 1463103850.90853810 Poisson (1630.54955s) stopped
T02 >> 1463103850.90862107 Hartree integrate/restrict (120.64997s) started
T02 << 1463103850.94693995 Hartree integrate/restrict (120.68829s) stopped
T02 >> 1463103850.94706988 Hartree integrate/restrict (120.68839s) started
T02 << 1463103851.29273605 Hartree integrate/restrict (121.03405s) stopped
T02 >> 1463103851.29286289 Atomic (3027.67397s) started
T02 >> 1463103851.29576206 XC Correction (0.01159s) started
T02 << 1463103851.29577994 XC Correction (0.01161s) stopped
T02 << 1463103863.49314690 Atomic (3039.87426s) stopped
T02 >> 1463103863.49326611 Communicate (2267.98078s) started
T02 << 1463103873.71300507 Communicate (2278.20052s) stopped
T02 << 1463103873.71303892 Hamiltonian (15939.34373s) stopped
T02 >> 1463103873.71306205 LCAO eigensolver (26773.73429s) started
T02 >> 1463103873.71307397 Potential matrix (566.51775s) started
T02 << 1463103875.16490412 Potential matrix (567.96958s) stopped
T02 >> 1463103875.16497397 DistributedAtomicCorrection (307.14133s) started
T02 << 1463103875.99759293 DistributedAtomicCorrection (307.97395s) stopped
T02 >> 1463103875.99770093 Distribute overlap matrix (2768.60731s) started
T02 >> 1463103875.99772501 blocked summation (2029.88034s) started
T02 << 1463103881.66481590 blocked summation (2035.54743s) stopped
T02 >> 1463103881.67416692 Scalapack redistribute (734.92705s) started
T02 << 1463103883.39690208 Scalapack redistribute (736.64978s) stopped
T02 << 1463103883.39699006 Distribute overlap matrix (2776.00660s) stopped
T02 >> 1463103883.40089893 Blacs Orbital Layouts (22038.54939s) started
T02 >> 1463103883.40926409 General diagonalize (21915.50528s) started
T02 << 1463103937.47418189 General diagonalize (21969.57020s) stopped
T02 >> 1463103937.47422600 Redistribute coefs (1.87581s) started
T02 << 1463103937.47898197 Redistribute coefs (1.88056s) stopped
T02 >> 1463103937.47902298 Send coefs to domains (117.76960s) started
T02 << 1463103937.63452291 Send coefs to domains (117.92510s) stopped
T02 << 1463103937.63486791 Blacs Orbital Layouts (22092.78336s) stopped
T02 >> 1463103937.63490605 Calculate projections (1091.01911s) started
T02 << 1463103940.53503489 Calculate projections (1093.91923s) stopped
T02 << 1463103940.53537107 LCAO eigensolver (26840.55659s) stopped
T02 >> 1463103941.61652493 Density (6016.61876s) started
T02 >> 1463103941.61654091 Pseudo density (4968.91029s) started
T02 >> 1463103941.61883593 Calculate density matrix (4535.27595s) started
T02 << 1463103956.47056890 Calculate density matrix (4550.12769s) stopped
T02 >> 1463103956.47062802 Construct density (427.21318s) started
T02 << 1463103957.80909395 Construct density (428.55164s) stopped
T02 >> 1463103957.82348108 Symmetrize density (0.02650s) started
T02 << 1463103957.82353806 Symmetrize density (0.02656s) stopped
T02 << 1463103957.82547808 Pseudo density (4985.11923s) stopped
T02 >> 1463103957.82553291 Atomic density matrices (918.48666s) started
T02 << 1463103960.66816807 Atomic density matrices (921.32930s) stopped
T02 >> 1463103960.66821408 Multipole moments (3.81017s) started
T02 << 1463103960.68285608 Multipole moments (3.82481s) stopped
T02 >> 1463103960.68287992 Normalize (2.03901s) started
T02 << 1463103960.68876195 Normalize (2.04489s) stopped
T02 >> 1463103960.68880892 Mix (123.34744s) started
T02 << 1463103961.06327105 Mix (123.72190s) stopped
T02 << 1463103961.06333709 Density (6036.06557s) stopped
T02 >> 1463103961.06336594 Hamiltonian (15939.34374s) started
T02 >> 1463103961.06338191 vbar (7.71257s) started
T02 << 1463103961.08588290 vbar (7.73507s) stopped
T02 >> 1463103961.08600092 XC 3D grid (8861.88210s) started
T02 >> 1463103961.61786103 van der Waals (8573.28858s) started
T02 >> 1463103961.71533394 semilocal (1724.08765s) started
T02 << 1463103967.17641902 semilocal (1729.54873s) stopped
T02 >> 1463103967.24427605 redistribute (875.11820s) started
T02 << 1463103968.21510601 redistribute (876.08903s) stopped
T02 >> 1463103968.21521091 libvdwxc nonlocal (5917.60819s) started
T02 << 1463103986.54108810 libvdwxc nonlocal (5935.93407s) stopped
T02 >> 1463103986.54115891 redistribute (876.08907s) started
T02 << 1463103988.40929008 redistribute (877.95720s) stopped
T02 << 1463103988.41116691 van der Waals (8600.08188s) stopped
T02 << 1463103988.83267307 XC 3D grid (8889.62877s) stopped
T02 >> 1463103988.83272791 Poisson (1630.54960s) started
T02 << 1463103993.25581002 Poisson (1634.97269s) stopped
T02 >> 1463103993.25588107 Hartree integrate/restrict (121.03412s) started
T02 << 1463103993.29673409 Hartree integrate/restrict (121.07497s) stopped
T02 >> 1463103993.29678202 Hartree integrate/restrict (121.07500s) started
T02 << 1463103993.62155390 Hartree integrate/restrict (121.39977s) stopped
T02 >> 1463103993.62164092 Atomic (3039.87428s) started
T02 >> 1463103993.62499189 XC Correction (0.01162s) started
T02 << 1463103993.62505603 XC Correction (0.01169s) stopped
T02 << 1463104005.69835401 Atomic (3051.95099s) stopped
T02 >> 1463104005.69850302 Communicate (2278.20055s) started
T02 << 1463104015.61005998 Communicate (2288.11210s) stopped
T02 << 1463104015.61010003 Hamiltonian (15993.89048s) stopped
T02 >> 1463104015.61012697 LCAO eigensolver (26840.55661s) started
T02 >> 1463104015.61014009 Potential matrix (567.96962s) started
T02 << 1463104017.04189801 Potential matrix (569.40138s) stopped
T02 >> 1463104017.04200006 DistributedAtomicCorrection (307.97399s) started
T02 << 1463104017.88354301 DistributedAtomicCorrection (308.81553s) stopped
T02 >> 1463104017.88368011 Distribute overlap matrix (2776.00661s) started
T02 >> 1463104017.88370609 blocked summation (2035.54746s) started
T02 << 1463104023.64927197 blocked summation (2041.31303s) stopped
T02 >> 1463104023.65849805 Scalapack redistribute (736.64983s) started
T02 << 1463104025.20550799 Scalapack redistribute (738.19684s) stopped
T02 << 1463104025.20558691 Distribute overlap matrix (2783.32852s) stopped
T02 >> 1463104025.21008992 Blacs Orbital Layouts (22092.78338s) started
T02 >> 1463104025.21838999 General diagonalize (21969.57023s) started
T02 << 1463104080.53719306 General diagonalize (22024.88903s) stopped
T02 >> 1463104080.53724599 Redistribute coefs (1.88060s) started
T02 << 1463104080.54257488 Redistribute coefs (1.88592s) stopped
T02 >> 1463104080.54262304 Send coefs to domains (117.92513s) started
T02 << 1463104081.00238991 Send coefs to domains (118.38490s) stopped
T02 << 1463104081.00282693 Blacs Orbital Layouts (22148.57611s) stopped
T02 >> 1463104081.00286794 Calculate projections (1093.91928s) started
T02 << 1463104083.90346003 Calculate projections (1096.81988s) stopped
T02 << 1463104083.90383506 LCAO eigensolver (26908.85032s) stopped
T02 >> 1463104084.95844698 Density (6036.06559s) started
T02 >> 1463104084.95846510 Pseudo density (4985.11928s) started
T02 >> 1463104084.96117592 Calculate density matrix (4550.12772s) started
T02 << 1463104099.41493797 Calculate density matrix (4564.58149s) stopped
T02 >> 1463104099.41499996 Construct density (428.55169s) started
T02 << 1463104100.76110506 Construct density (429.89780s) stopped
T02 >> 1463104100.77788901 Symmetrize density (0.02658s) started
T02 << 1463104100.77796006 Symmetrize density (0.02665s) stopped
T02 << 1463104100.78023696 Pseudo density (5000.94105s) stopped
T02 >> 1463104100.78030205 Atomic density matrices (921.32932s) started
T02 << 1463104103.61080003 Atomic density matrices (924.15982s) stopped
T02 >> 1463104103.61085296 Multipole moments (3.82483s) started
T02 << 1463104103.62536907 Multipole moments (3.83935s) stopped
T02 >> 1463104103.62539411 Normalize (2.04493s) started
T02 << 1463104103.63180089 Normalize (2.05133s) stopped
T02 >> 1463104103.63184905 Mix (123.72197s) started
T02 << 1463104104.02691698 Mix (124.11704s) stopped
T02 << 1463104104.02697396 Density (6055.13411s) stopped
T02 >> 1463104104.02700305 Hamiltonian (15993.89049s) started
T02 >> 1463104104.02701902 vbar (7.73514s) started
T02 << 1463104104.05479002 vbar (7.76291s) stopped
T02 >> 1463104104.05489898 XC 3D grid (8889.62881s) started
T02 >> 1463104104.51809406 van der Waals (8600.08195s) started
T02 >> 1463104104.62624407 semilocal (1729.54883s) started
T02 << 1463104110.08777809 semilocal (1735.01037s) stopped
T02 >> 1463104110.15350103 redistribute (877.95725s) started
T02 << 1463104111.07433391 redistribute (878.87808s) stopped
T02 >> 1463104111.07448411 libvdwxc nonlocal (5935.93412s) started
T02 << 1463104129.27046299 libvdwxc nonlocal (5954.13010s) stopped
T02 >> 1463104129.27054405 redistribute (878.87812s) started
T02 << 1463104130.90476489 redistribute (880.51234s) stopped
T02 << 1463104130.90669990 van der Waals (8626.47056s) stopped
T02 << 1463104131.30954695 XC 3D grid (8916.88346s) stopped
T02 >> 1463104131.30959392 Poisson (1634.97274s) started
T02 << 1463104135.66031098 Poisson (1639.32346s) stopped
T02 >> 1463104135.66042304 Hartree integrate/restrict (121.39981s) started
T02 << 1463104135.70134401 Hartree integrate/restrict (121.44073s) stopped
T02 >> 1463104135.70143199 Hartree integrate/restrict (121.44079s) started
T02 << 1463104136.04180694 Hartree integrate/restrict (121.78117s) stopped
T02 >> 1463104136.04191494 Atomic (3051.95102s) started
T02 >> 1463104136.04537511 XC Correction (0.01170s) started
T02 << 1463104136.04541206 XC Correction (0.01174s) stopped
T02 << 1463104147.64534307 Atomic (3063.55445s) stopped
T02 >> 1463104147.64548993 Communicate (2288.11213s) started
T02 << 1463104157.31945491 Communicate (2297.78609s) stopped
T02 << 1463104157.31949592 Hamiltonian (16047.18298s) stopped
T02 >> 1463104157.31952405 LCAO eigensolver (26908.85034s) started
T02 >> 1463104157.31953692 Potential matrix (569.40144s) started
T02 << 1463104158.76639891 Potential matrix (570.84830s) stopped
T02 >> 1463104158.76648808 DistributedAtomicCorrection (308.81558s) started
T02 << 1463104159.62224507 DistributedAtomicCorrection (309.67133s) stopped
T02 >> 1463104159.62237597 Distribute overlap matrix (2783.32853s) started
T02 >> 1463104159.62240291 blocked summation (2041.31307s) started
T02 << 1463104165.38168192 blocked summation (2047.07235s) stopped
T02 >> 1463104165.39092398 Scalapack redistribute (738.19689s) started
T02 << 1463104166.93491697 Scalapack redistribute (739.74088s) stopped
T02 << 1463104166.93503404 Distribute overlap matrix (2790.64119s) stopped
T02 >> 1463104166.93949199 Blacs Orbital Layouts (22148.57614s) started
T02 >> 1463104166.94776106 General diagonalize (22024.88908s) started
T02 << 1463104221.64778209 General diagonalize (22079.58910s) stopped
T02 >> 1463104221.64783406 Redistribute coefs (1.88596s) started
T02 << 1463104221.65290189 Redistribute coefs (1.89103s) stopped
T02 >> 1463104221.65295005 Send coefs to domains (118.38495s) started
T02 << 1463104222.19925904 Send coefs to domains (118.93126s) stopped
T02 << 1463104222.19963789 Blacs Orbital Layouts (22203.83628s) stopped
T02 >> 1463104222.19968605 Calculate projections (1096.81994s) started
T02 << 1463104225.09881806 Calculate projections (1099.71907s) stopped
T02 << 1463104225.09914994 LCAO eigensolver (26976.62997s) stopped
T02 << 1463104226.16009498 SCF-cycle (49593.95856s) stopped
T02 >> 1463104230.64068198 Force calculation (6377.21566s) started
T02 >> 1463104230.64074802 LCAO forces (5144.58222s) started
T02 >> 1463104230.64110088 Initial (0.00169s) started
T02 << 1463104230.64111304 Initial (0.00170s) stopped
T02 >> 1463104230.64825606 Get density matrix (2746.67902s) started
T02 << 1463104239.87929296 Get density matrix (2755.91006s) stopped
T02 >> 1463104239.87936997 Potential (720.54567s) started
T02 << 1463104249.63054204 Potential (730.29684s) stopped
T02 >> 1463104249.63061309 Get density matrix (2755.91012s) started
T02 << 1463104278.39262605 Get density matrix (2784.67213s) stopped
T02 >> 1463104278.39273596 Prepare TCI loop (191.45176s) started
T02 >> 1463104278.39333391 Get neighbors (159.52966s) started
T02 << 1463104280.73891306 Get neighbors (161.87524s) stopped
T02 >> 1463104280.73921299 broadcast dH (31.83340s) started
T02 << 1463104281.35412693 broadcast dH (32.44832s) stopped
T02 << 1463104281.35417700 Prepare TCI loop (194.41320s) stopped
T02 >> 1463104281.35419703 Not so complicated loop (476.06595s) started
T02 << 1463104288.01518202 Not so complicated loop (482.72693s) stopped
T02 >> 1463104288.16570592 Complicated loop (998.48604s) started
T02 << 1463104301.95523310 Complicated loop (1012.27557s) stopped
T02 >> 1463104301.97024107 Wait for sum (0.00804s) started
T02 << 1463104301.97033405 Wait for sum (0.00813s) stopped
T02 << 1463104301.97035003 LCAO forces (5215.91182s) stopped
T02 << 1463104318.03349090 Force calculation (6464.60847s) stopped
T02 >> 1463104318.05317712 Initialization (10242.26749s) started
T02 << 1463104318.05338597 Initialization (10242.26770s) stopped
T02 >> 1463104318.05380607 Initialization (10242.26772s) started
T02 << 1463104318.05394793 Initialization (10242.26786s) stopped
T02 >> 1463104318.05408597 Initialization (10242.26787s) started
T02 << 1463104318.05422497 Initialization (10242.26801s) stopped
T02 >> 1463104338.35912800 Initialization (10242.26806s) started
T02 >> 1463104338.49094605 Basic WFS set positions (9.76644s) started
T02 >> 1463104338.49097300 Redistribute (0.02724s) started
T02 << 1463104338.49111199 Redistribute (0.02738s) stopped
T02 << 1463104338.65241003 Basic WFS set positions (9.92790s) stopped
T02 >> 1463104338.65245605 Basis functions set positions (165.42553s) started
T02 << 1463104340.99708009 Basis functions set positions (167.77016s) stopped
T02 >> 1463104341.00202489 TCI: Calculate S, T, P (1530.32540s) started
T02 << 1463104363.33564901 TCI: Calculate S, T, P (1552.65902s) stopped
T02 >> 1463104363.33579397 blocked summation (2730.85071s) started
T02 << 1463104408.76856208 blocked summation (2776.28348s) stopped
T02 >> 1463104408.77778411 Scalapack redistribute (375.70058s) started
T02 << 1463104412.42580199 Scalapack redistribute (379.34860s) stopped
T02 >> 1463104412.42687392 blocked summation (2776.28352s) started
T02 << 1463104413.32723093 blocked summation (2777.18388s) stopped
T02 >> 1463104413.33665299 Scalapack redistribute (379.34867s) started
T02 << 1463104413.79743409 Scalapack redistribute (379.80945s) stopped
T02 >> 1463104413.79979992 Redistribute (0.10929s) started
T02 << 1463104413.80065107 Redistribute (0.11015s) stopped
T02 >> 1463104415.72385097 Redistribute (0.11016s) started
T02 << 1463104415.72453189 Redistribute (0.11085s) stopped
T02 >> 1463104415.74099112 LCAO WFS Initialize (5279.81623s) started
T02 >> 1463104415.74103308 Density initialize from wavefunctions (1074.20596s) started
T02 >> 1463104415.74532008 Calculate density matrix (737.83632s) started
T02 << 1463104425.64159203 Calculate density matrix (747.73259s) stopped
T02 >> 1463104425.64169192 Construct density (99.09951s) started
T02 << 1463104426.98407888 Construct density (100.44190s) stopped
T02 >> 1463104426.99815989 Symmetrize density (0.00605s) started
T02 << 1463104426.99823093 Symmetrize density (0.00612s) stopped
T02 << 1463104430.17758703 Density initialize from wavefunctions (1088.64251s) stopped
T02 >> 1463104430.17787004 Hamiltonian (4204.60961s) started
T02 >> 1463104430.17788792 vbar (1.78631s) started
T02 << 1463104430.20352888 vbar (1.81195s) stopped
T02 >> 1463104430.20360708 XC 3D grid (2081.24470s) started
T02 >> 1463104430.68236303 van der Waals (2014.09042s) started
T02 >> 1463104430.79260898 semilocal (408.95862s) started
T02 << 1463104436.24961996 semilocal (414.41563s) stopped
T02 >> 1463104436.31647897 redistribute (201.08458s) started
T02 << 1463104437.22160101 redistribute (201.98970s) stopped
T02 >> 1463104437.22165394 libvdwxc nonlocal (1390.81817s) started
T02 << 1463104455.83239794 libvdwxc nonlocal (1409.42892s) stopped
T02 >> 1463104455.83247900 redistribute (201.98974s) started
T02 << 1463104457.62442493 redistribute (203.78169s) stopped
T02 << 1463104457.62595391 van der Waals (2041.03401s) stopped
T02 << 1463104458.04914689 XC 3D grid (2109.09024s) stopped
T02 >> 1463104458.04919600 Poisson (771.76321s) started
T02 << 1463104467.87251711 Poisson (781.58653s) stopped
T02 >> 1463104467.87261701 Hartree integrate/restrict (28.53393s) started
T02 << 1463104467.91462302 Hartree integrate/restrict (28.57594s) stopped
T02 >> 1463104467.91468000 Hartree integrate/restrict (28.57597s) started
T02 << 1463104468.24413109 Hartree integrate/restrict (28.90543s) stopped
T02 >> 1463104468.24423909 Atomic (768.28140s) started
T02 >> 1463104468.24896908 XC Correction (0.00288s) started
T02 << 1463104468.24899697 XC Correction (0.00291s) stopped
T02 << 1463104480.68992996 Atomic (780.72709s) stopped
T02 >> 1463104480.69018602 Communicate (552.95078s) started
T02 << 1463104490.48479104 Communicate (562.74539s) stopped
T02 << 1463104490.48481989 Hamiltonian (4264.91656s) stopped
T02 << 1463104490.48483300 LCAO WFS Initialize (5354.56008s) stopped
T02 << 1463104490.49736905 Initialization (10394.40630s) stopped
T02 >> 1463104490.52699494 SCF-cycle (49593.95858s) started
T02 >> 1463104490.52705503 LCAO eigensolver (26976.62999s) started
T02 >> 1463104490.52706909 Potential matrix (570.84835s) started
T02 << 1463104491.97266102 Potential matrix (572.29395s) stopped
T02 >> 1463104491.97274899 DistributedAtomicCorrection (309.67138s) started
T02 << 1463104492.81223202 DistributedAtomicCorrection (310.51086s) stopped
T02 >> 1463104492.81228495 Distribute overlap matrix (2790.64120s) started
T02 >> 1463104492.81233692 blocked summation (2047.07238s) started
T02 << 1463104498.81814504 blocked summation (2053.07819s) stopped
T02 >> 1463104498.82806301 Scalapack redistribute (739.74095s) started
T02 << 1463104500.10898089 Scalapack redistribute (741.02187s) stopped
T02 << 1463104500.10906506 Distribute overlap matrix (2797.93798s) stopped
T02 >> 1463104500.11315608 Blacs Orbital Layouts (22203.83630s) started
T02 >> 1463104500.12140298 General diagonalize (22079.58914s) started
T02 << 1463104558.39420795 General diagonalize (22137.86195s) stopped
T02 >> 1463104558.39425206 Redistribute coefs (1.89107s) started
T02 << 1463104558.39935303 Redistribute coefs (1.89617s) stopped
T02 >> 1463104558.39939308 Send coefs to domains (118.93132s) started
T02 << 1463104558.58648205 Send coefs to domains (119.11841s) stopped
T02 << 1463104558.58704996 Blacs Orbital Layouts (22262.31020s) stopped
T02 >> 1463104558.58707905 Calculate projections (1099.71912s) started
T02 << 1463104561.49535203 Calculate projections (1102.62740s) stopped
T02 << 1463104561.49575591 LCAO eigensolver (27047.59869s) stopped
T02 >> 1463104562.56857204 Density (6055.13413s) started
T02 >> 1463104562.56858706 Pseudo density (5000.94110s) started
T02 >> 1463104562.57139397 Calculate density matrix (4564.58153s) started
T02 << 1463104576.79627109 Calculate density matrix (4578.80640s) stopped
T02 >> 1463104576.79632401 Construct density (429.89786s) started
T02 << 1463104578.13894200 Construct density (431.24048s) stopped
T02 >> 1463104578.15526795 Symmetrize density (0.02666s) started
T02 << 1463104578.15532398 Symmetrize density (0.02672s) stopped
T02 << 1463104578.15763593 Pseudo density (5016.53015s) stopped
T02 >> 1463104578.15769100 Atomic density matrices (924.15985s) started
T02 << 1463104581.05627394 Atomic density matrices (927.05843s) stopped
T02 >> 1463104581.05630708 Multipole moments (3.83936s) started
T02 << 1463104581.07159305 Multipole moments (3.85465s) stopped
T02 >> 1463104581.07161903 Normalize (2.05137s) started
T02 << 1463104581.07893801 Normalize (2.05869s) stopped
T02 >> 1463104581.07898903 Mix (124.11709s) started
T02 << 1463104581.40822196 Mix (124.44632s) stopped
T02 << 1463104581.40825891 Density (6073.97381s) stopped
T02 >> 1463104581.40828609 Hamiltonian (16047.18300s) started
T02 >> 1463104581.40830112 vbar (7.76297s) started
T02 << 1463104581.43697691 vbar (7.79165s) stopped
T02 >> 1463104581.43710494 XC 3D grid (8916.88350s) started
T02 >> 1463104581.98225689 van der Waals (8626.47063s) started
T02 >> 1463104582.09196210 semilocal (1735.01044s) started
T02 << 1463104587.46370101 semilocal (1740.38218s) stopped
T02 >> 1463104587.53162909 redistribute (880.51239s) started
T02 << 1463104588.52371502 redistribute (881.50447s) stopped
T02 >> 1463104588.52386689 libvdwxc nonlocal (5954.13015s) started
T02 << 1463104607.34646893 libvdwxc nonlocal (5972.95276s) stopped
T02 >> 1463104607.34651899 redistribute (881.50451s) started
T02 << 1463104608.93512297 redistribute (883.09312s) stopped
T02 << 1463104608.93738103 van der Waals (8653.42576s) stopped
T02 << 1463104609.34634495 XC 3D grid (8944.79274s) stopped
T02 >> 1463104609.34639502 Poisson (1639.32354s) started
T02 << 1463104615.24862099 Poisson (1645.22577s) stopped
T02 >> 1463104615.24872398 Hartree integrate/restrict (121.78122s) started
T02 << 1463104615.29465890 Hartree integrate/restrict (121.82716s) stopped
T02 >> 1463104615.29480505 Hartree integrate/restrict (121.82725s) started
T02 << 1463104615.63284898 Hartree integrate/restrict (122.16529s) stopped
T02 >> 1463104615.63294291 Atomic (3063.55448s) started
T02 >> 1463104615.63650990 XC Correction (0.01175s) started
T02 << 1463104615.63653803 XC Correction (0.01178s) stopped
T02 << 1463104628.05412889 Atomic (3075.97566s) stopped
T02 >> 1463104628.05431294 Communicate (2297.78612s) started
T02 << 1463104637.93271804 Communicate (2307.66453s) stopped
T02 << 1463104637.93276191 Hamiltonian (16103.70747s) stopped
T02 >> 1463104637.93279004 LCAO eigensolver (27047.59871s) started
T02 >> 1463104637.93280411 Potential matrix (572.29400s) started
T02 << 1463104639.37619305 Potential matrix (573.73739s) stopped
T02 >> 1463104639.37627792 DistributedAtomicCorrection (310.51090s) started
T02 << 1463104640.24716592 DistributedAtomicCorrection (311.38179s) stopped
T02 >> 1463104640.24731112 Distribute overlap matrix (2797.93800s) started
T02 >> 1463104640.24733591 blocked summation (2053.07823s) started
T02 << 1463104646.12953305 blocked summation (2058.96042s) stopped
T02 >> 1463104646.13891792 Scalapack redistribute (741.02191s) started
T02 << 1463104647.52557492 Scalapack redistribute (742.40856s) stopped
T02 << 1463104647.52569294 Distribute overlap matrix (2805.21638s) stopped
T02 >> 1463104647.52972603 Blacs Orbital Layouts (22262.31022s) started
T02 >> 1463104647.53811407 General diagonalize (22137.86198s) started
T02 << 1463104704.55383992 General diagonalize (22194.87771s) stopped
T02 >> 1463104704.55389190 Redistribute coefs (1.89620s) started
T02 << 1463104704.55895710 Redistribute coefs (1.90126s) stopped
T02 >> 1463104704.55900407 Send coefs to domains (119.11844s) started
T02 << 1463104705.04572701 Send coefs to domains (119.60517s) stopped
T02 << 1463104705.04618907 Blacs Orbital Layouts (22319.82668s) stopped
T02 >> 1463104705.04623008 Calculate projections (1102.62744s) started
T02 << 1463104707.95429707 Calculate projections (1105.53551s) stopped
T02 << 1463104707.95470500 LCAO eigensolver (27117.62062s) stopped
T02 >> 1463104709.06374407 Density (6073.97383s) started
T02 >> 1463104709.06376004 Pseudo density (5016.53019s) started
T02 >> 1463104709.06630206 Calculate density matrix (4578.80644s) started
T02 << 1463104723.35921788 Calculate density matrix (4593.09935s) stopped
T02 >> 1463104723.35930204 Construct density (431.24052s) started
T02 << 1463104724.69928789 Construct density (432.58051s) stopped
T02 >> 1463104724.71702099 Symmetrize density (0.02674s) started
T02 << 1463104724.71707702 Symmetrize density (0.02679s) stopped
T02 << 1463104724.71933198 Pseudo density (5032.18576s) stopped
T02 >> 1463104724.71938610 Atomic density matrices (927.05846s) started
T02 << 1463104727.58275008 Atomic density matrices (929.92182s) stopped
T02 >> 1463104727.58279800 Multipole moments (3.85467s) started
T02 << 1463104727.59762096 Multipole moments (3.86949s) stopped
T02 >> 1463104727.59764504 Normalize (2.05872s) started
T02 << 1463104727.60402989 Normalize (2.06511s) stopped
T02 >> 1463104727.60407996 Mix (124.44636s) started
T02 << 1463104727.99107790 Mix (124.83336s) stopped
T02 << 1463104727.99112606 Density (6092.90121s) stopped
T02 >> 1463104727.99115109 Hamiltonian (16103.70748s) started
T02 >> 1463104727.99116611 vbar (7.79172s) started
T02 << 1463104728.01350307 vbar (7.81406s) stopped
T02 >> 1463104728.01359606 XC 3D grid (8944.79277s) started
T02 >> 1463104728.52722597 van der Waals (8653.42586s) started
T02 >> 1463104728.63282895 semilocal (1740.38231s) started
T02 << 1463104733.97707105 semilocal (1745.72655s) stopped
T02 >> 1463104734.04465604 redistribute (883.09319s) started
T02 << 1463104735.08444095 redistribute (884.13298s) stopped
T02 >> 1463104735.08455110 libvdwxc nonlocal (5972.95279s) started
T02 << 1463104753.56654906 libvdwxc nonlocal (5991.43479s) stopped
T02 >> 1463104753.56659293 redistribute (884.13301s) started
T02 << 1463104755.43672204 redistribute (886.00314s) stopped
T02 << 1463104755.43851709 van der Waals (8680.33715s) stopped
T02 << 1463104755.85429907 XC 3D grid (8972.63348s) stopped
T02 >> 1463104755.85434389 Poisson (1645.22585s) started
T02 << 1463104760.28485298 Poisson (1649.65636s) stopped
T02 >> 1463104760.28495693 Hartree integrate/restrict (122.16533s) started
T02 << 1463104760.32120991 Hartree integrate/restrict (122.20159s) stopped
T02 >> 1463104760.32127309 Hartree integrate/restrict (122.20162s) started
T02 << 1463104760.66214299 Hartree integrate/restrict (122.54249s) stopped
T02 >> 1463104760.66221809 Atomic (3075.97572s) started
T02 >> 1463104760.66502094 XC Correction (0.01180s) started
T02 << 1463104760.66504192 XC Correction (0.01182s) stopped
T02 << 1463104773.09473205 Atomic (3088.40823s) stopped
T02 >> 1463104773.09485412 Communicate (2307.66456s) started
T02 << 1463104783.06339598 Communicate (2317.63310s) stopped
T02 << 1463104783.06342506 Hamiltonian (16158.77976s) stopped
T02 >> 1463104783.06344604 LCAO eigensolver (27117.62064s) started
T02 >> 1463104783.06345797 Potential matrix (573.73743s) started
T02 << 1463104784.51705909 Potential matrix (575.19103s) stopped
T02 >> 1463104784.51712990 DistributedAtomicCorrection (311.38184s) started
T02 << 1463104785.34230208 DistributedAtomicCorrection (312.20701s) stopped
T02 >> 1463104785.34240603 Distribute overlap matrix (2805.21639s) started
T02 >> 1463104785.34242892 blocked summation (2058.96046s) started
T02 << 1463104791.28820801 blocked summation (2064.90624s) stopped
T02 >> 1463104791.29779601 Scalapack redistribute (742.40863s) started
T02 << 1463104792.53337789 Scalapack redistribute (743.64421s) stopped
T02 << 1463104792.53346896 Distribute overlap matrix (2812.40746s) stopped
T02 >> 1463104792.53786993 Blacs Orbital Layouts (22319.82670s) started
T02 >> 1463104792.54633498 General diagonalize (22194.87775s) started
T02 << 1463104849.37596011 General diagonalize (22251.70738s) stopped
T02 >> 1463104849.37600398 Redistribute coefs (1.90130s) started
T02 << 1463104849.38060689 Redistribute coefs (1.90590s) stopped
T02 >> 1463104849.38065004 Send coefs to domains (119.60523s) started
T02 << 1463104849.78391910 Send coefs to domains (120.00850s) stopped
T02 << 1463104849.78426600 Blacs Orbital Layouts (22377.07310s) stopped
T02 >> 1463104849.78430510 Calculate projections (1105.53556s) started
T02 << 1463104852.69051409 Calculate projections (1108.44177s) stopped
T02 << 1463104852.69084907 LCAO eigensolver (27187.24804s) stopped
T02 >> 1463104853.80385709 Density (6092.90122s) started
T02 >> 1463104853.80387211 Pseudo density (5032.18581s) started
T02 >> 1463104853.80689502 Calculate density matrix (4593.09942s) started
T02 << 1463104869.20033789 Calculate density matrix (4608.49286s) stopped
T02 >> 1463104869.20039296 Construct density (432.58056s) started
T02 << 1463104870.54185796 Construct density (433.92203s) stopped
T02 >> 1463104870.55983090 Symmetrize density (0.02681s) started
T02 << 1463104870.55988598 Symmetrize density (0.02686s) stopped
T02 << 1463104870.56213808 Pseudo density (5048.94407s) stopped
T02 >> 1463104870.56219292 Atomic density matrices (929.92185s) started
T02 << 1463104873.43017602 Atomic density matrices (932.78983s) stopped
T02 >> 1463104873.43022203 Multipole moments (3.86951s) started
T02 << 1463104873.44802690 Multipole moments (3.88731s) stopped
T02 >> 1463104873.44805002 Normalize (2.06515s) started
T02 << 1463104873.45546198 Normalize (2.07256s) stopped
T02 >> 1463104873.45550108 Mix (124.83340s) started
T02 << 1463104873.86629796 Mix (125.24420s) stopped
T02 << 1463104873.86632800 Density (6112.96369s) stopped
T02 >> 1463104873.86635089 Hamiltonian (16158.77977s) started
T02 >> 1463104873.86636591 vbar (7.81411s) started
T02 << 1463104873.89555597 vbar (7.84330s) stopped
T02 >> 1463104873.89565706 XC 3D grid (8972.63351s) started
T02 >> 1463104874.35055304 van der Waals (8680.33724s) started
T02 >> 1463104874.45736289 semilocal (1745.72660s) started
T02 << 1463104879.86555696 semilocal (1751.13480s) stopped
T02 >> 1463104879.93256092 redistribute (886.00322s) started
T02 << 1463104880.92858195 redistribute (886.99924s) stopped
T02 >> 1463104880.92869306 libvdwxc nonlocal (5991.43482s) started
T02 << 1463104899.34400797 libvdwxc nonlocal (6009.85013s) stopped
T02 >> 1463104899.34408307 redistribute (886.99927s) started
T02 << 1463104901.28777194 redistribute (888.94296s) stopped
T02 << 1463104901.28984904 van der Waals (8707.27653s) stopped
T02 << 1463104901.70385194 XC 3D grid (9000.44171s) stopped
T02 >> 1463104901.70391798 Poisson (1649.65644s) started
T02 << 1463104906.06569290 Poisson (1654.01821s) stopped
T02 >> 1463104906.06579995 Hartree integrate/restrict (122.54253s) started
T02 << 1463104906.10122108 Hartree integrate/restrict (122.57795s) stopped
T02 >> 1463104906.10127592 Hartree integrate/restrict (122.57798s) started
T02 << 1463104906.44208694 Hartree integrate/restrict (122.91879s) stopped
T02 >> 1463104906.44215989 Atomic (3088.40826s) started
T02 >> 1463104906.44487596 XC Correction (0.01183s) started
T02 << 1463104906.44489694 XC Correction (0.01185s) stopped
T02 << 1463104918.83051109 Atomic (3100.79661s) stopped
T02 >> 1463104918.83063602 Communicate (2317.63312s) started
T02 << 1463104928.61683893 Communicate (2327.41932s) stopped
T02 << 1463104928.61686492 Hamiltonian (16213.53028s) stopped
T02 >> 1463104928.61688495 LCAO eigensolver (27187.24806s) started
T02 >> 1463104928.61689711 Potential matrix (575.19108s) started
T02 << 1463104930.05590510 Potential matrix (576.63008s) stopped
T02 >> 1463104930.05597305 DistributedAtomicCorrection (312.20705s) started
T02 << 1463104930.88907290 DistributedAtomicCorrection (313.04015s) stopped
T02 >> 1463104930.88917708 Distribute overlap matrix (2812.40747s) started
T02 >> 1463104930.88920093 blocked summation (2064.90627s) started
T02 << 1463104936.86813998 blocked summation (2070.88521s) stopped
T02 >> 1463104936.87705898 Scalapack redistribute (743.64427s) started
T02 << 1463104938.22721195 Scalapack redistribute (744.99442s) stopped
T02 << 1463104938.22731090 Distribute overlap matrix (2819.74560s) stopped
T02 >> 1463104938.23178196 Blacs Orbital Layouts (22377.07311s) started
T02 >> 1463104938.24001503 General diagonalize (22251.70741s) started
T02 << 1463104997.72952604 General diagonalize (22311.19693s) stopped
T02 >> 1463104997.72957706 Redistribute coefs (1.90594s) started
T02 << 1463104997.73510194 Redistribute coefs (1.91146s) stopped
T02 >> 1463104997.73515010 Send coefs to domains (120.00853s) started
T02 << 1463104998.08112311 Send coefs to domains (120.35451s) stopped
T02 << 1463104998.08160996 Blacs Orbital Layouts (22436.92294s) stopped
T02 >> 1463104998.08166003 Calculate projections (1108.44181s) started
T02 << 1463105000.98976302 Calculate projections (1111.34991s) stopped
T02 << 1463105000.98994994 LCAO eigensolver (27259.62112s) stopped
T02 >> 1463105002.09967995 Density (6112.96370s) started
T02 >> 1463105002.09969497 Pseudo density (5048.94412s) started
T02 >> 1463105002.10238099 Calculate density matrix (4608.49289s) started
T02 << 1463105016.22469711 Calculate density matrix (4622.61521s) stopped
T02 >> 1463105016.22479892 Construct density (433.92208s) started
T02 << 1463105017.56215906 Construct density (435.25944s) stopped
T02 >> 1463105017.57933402 Symmetrize density (0.02688s) started
T02 << 1463105017.57938790 Symmetrize density (0.02693s) stopped
T02 << 1463105017.58164501 Pseudo density (5064.42607s) stopped
T02 >> 1463105017.58170009 Atomic density matrices (932.78986s) started
T02 << 1463105020.49970102 Atomic density matrices (935.70786s) stopped
T02 >> 1463105020.49974799 Multipole moments (3.88733s) started
T02 << 1463105020.51483488 Multipole moments (3.90241s) stopped
T02 >> 1463105020.51485896 Normalize (2.07259s) started
T02 << 1463105020.52123499 Normalize (2.07896s) stopped
T02 >> 1463105020.52128196 Mix (125.24423s) started
T02 << 1463105020.97733092 Mix (125.70028s) stopped
T02 << 1463105020.97736001 Density (6131.84138s) stopped
T02 >> 1463105020.97738409 Hamiltonian (16213.53029s) started
T02 >> 1463105020.97739792 vbar (7.84336s) started
T02 << 1463105020.99635601 vbar (7.86232s) stopped
T02 >> 1463105020.99649191 XC 3D grid (9000.44176s) started
T02 >> 1463105021.45196104 van der Waals (8707.27664s) started
T02 >> 1463105021.55762196 semilocal (1751.13490s) started
T02 << 1463105026.86915708 semilocal (1756.44644s) stopped
T02 >> 1463105026.94090796 redistribute (888.94306s) started
T02 << 1463105028.00262809 redistribute (890.00478s) stopped
T02 >> 1463105028.00273705 libvdwxc nonlocal (6009.85019s) started
T02 << 1463105046.77058005 libvdwxc nonlocal (6028.61803s) stopped
T02 >> 1463105046.77066803 redistribute (890.00481s) started
T02 << 1463105048.81133103 redistribute (892.04548s) stopped
T02 << 1463105048.81244493 van der Waals (8734.63712s) stopped
T02 << 1463105049.24200797 XC 3D grid (9028.68728s) stopped
T02 >> 1463105049.24205089 Poisson (1654.01830s) started
T02 << 1463105053.68510795 Poisson (1658.46135s) stopped
T02 >> 1463105053.68521500 Hartree integrate/restrict (122.91882s) started
T02 << 1463105053.72058511 Hartree integrate/restrict (122.95419s) stopped
T02 >> 1463105053.72064900 Hartree integrate/restrict (122.95424s) started
T02 << 1463105054.06795096 Hartree integrate/restrict (123.30154s) stopped
T02 >> 1463105054.06803203 Atomic (3100.79663s) started
T02 >> 1463105054.07083011 XC Correction (0.01186s) started
T02 << 1463105054.07085109 XC Correction (0.01188s) stopped
T02 << 1463105065.91558695 Atomic (3112.64419s) stopped
T02 >> 1463105065.91570997 Communicate (2327.41934s) started
T02 << 1463105075.40638995 Communicate (2336.91002s) stopped
T02 << 1463105075.40642309 Hamiltonian (16267.95933s) stopped
T02 >> 1463105075.40644598 LCAO eigensolver (27259.62114s) started
T02 >> 1463105075.40645790 Potential matrix (576.63012s) started
T02 << 1463105076.86094189 Potential matrix (578.08461s) stopped
T02 >> 1463105076.86101103 DistributedAtomicCorrection (313.04018s) started
T02 << 1463105077.69739389 DistributedAtomicCorrection (313.87657s) stopped
T02 >> 1463105077.69750094 Distribute overlap matrix (2819.74561s) started
T02 >> 1463105077.69752407 blocked summation (2070.88524s) started
T02 << 1463105083.64165807 blocked summation (2076.82938s) stopped
T02 >> 1463105083.65047693 Scalapack redistribute (744.99448s) started
T02 << 1463105085.00612593 Scalapack redistribute (746.35013s) stopped
T02 << 1463105085.00619197 Distribute overlap matrix (2827.05430s) stopped
T02 >> 1463105085.01047802 Blacs Orbital Layouts (22436.92296s) started
T02 >> 1463105085.01870799 General diagonalize (22311.19696s) started
T02 << 1463105142.12116289 General diagonalize (22368.29942s) stopped
T02 >> 1463105142.12120605 Redistribute coefs (1.91150s) started
T02 << 1463105142.12616992 Redistribute coefs (1.91646s) stopped
T02 >> 1463105142.12620997 Send coefs to domains (120.35457s) started
T02 << 1463105142.23220897 Send coefs to domains (120.46057s) stopped
T02 << 1463105142.23259711 Blacs Orbital Layouts (22494.14508s) stopped
T02 >> 1463105142.23264098 Calculate projections (1111.34996s) started
T02 << 1463105145.14946008 Calculate projections (1114.26678s) stopped
T02 << 1463105145.14964294 LCAO eigensolver (27329.36434s) stopped
T02 << 1463105146.22353506 SCF-cycle (50249.65512s) stopped
T02 >> 1463105150.54132700 Force calculation (6464.60850s) started
T02 >> 1463105150.54137707 LCAO forces (5215.91183s) started
T02 >> 1463105150.54172397 Initial (0.00171s) started
T02 << 1463105150.54173493 Initial (0.00173s) stopped
T02 >> 1463105150.54882312 Get density matrix (2784.67220s) started
T02 << 1463105159.73401403 Get density matrix (2793.85739s) stopped
T02 >> 1463105159.73406792 Potential (730.29690s) started
T02 << 1463105169.46423602 Potential (740.02706s) stopped
T02 >> 1463105169.46429801 Get density matrix (2793.85744s) started
T02 << 1463105197.25466704 Get density matrix (2821.64781s) stopped
T02 >> 1463105197.25472403 Prepare TCI loop (194.41321s) started
T02 >> 1463105197.25520396 Get neighbors (161.87530s) started
T02 << 1463105199.30812907 Get neighbors (163.92822s) stopped
T02 >> 1463105199.30885291 broadcast dH (32.44835s) started
T02 << 1463105200.08509398 broadcast dH (33.22459s) stopped
T02 << 1463105200.08513689 Prepare TCI loop (197.24363s) stopped
T02 >> 1463105200.08515596 Not so complicated loop (482.72697s) started
T02 << 1463105206.36188102 Not so complicated loop (489.00370s) stopped
T02 >> 1463105206.48505998 Complicated loop (1012.27561s) started
T02 << 1463105219.75648308 Complicated loop (1025.54703s) stopped
T02 >> 1463105219.76690412 Wait for sum (0.00815s) started
T02 << 1463105219.76701999 Wait for sum (0.00826s) stopped
T02 << 1463105219.76703596 LCAO forces (5285.13749s) stopped
T02 << 1463105236.85993910 Force calculation (6550.92712s) stopped
T02 >> 1463105236.87854409 Initialization (10394.40632s) started
T02 << 1463105236.87874007 Initialization (10394.40652s) stopped
T02 >> 1463105236.87901592 Initialization (10394.40653s) started
T02 << 1463105236.87915397 Initialization (10394.40667s) stopped
T02 >> 1463105236.87928891 Initialization (10394.40669s) started
T02 << 1463105236.87942505 Initialization (10394.40682s) stopped
T02 >> 1463105257.27290511 Initialization (10394.40684s) started
T02 >> 1463105257.27752995 Basic WFS set positions (9.92793s) started
T02 >> 1463105257.27755189 Redistribute (0.02740s) started
T02 << 1463105257.27768803 Redistribute (0.02753s) stopped
T02 << 1463105257.43865108 Basic WFS set positions (10.08905s) stopped
T02 >> 1463105257.43869400 Basis functions set positions (167.77019s) started
T02 << 1463105259.76114392 Basis functions set positions (170.09264s) stopped
T02 >> 1463105259.76511908 TCI: Calculate S, T, P (1552.65906s) started
T02 << 1463105281.83474112 TCI: Calculate S, T, P (1574.72868s) stopped
T02 >> 1463105281.83483195 blocked summation (2777.18392s) started
T02 << 1463105326.94104290 blocked summation (2822.29013s) stopped
T02 >> 1463105326.95041299 Scalapack redistribute (379.80950s) started
T02 << 1463105333.23175001 Scalapack redistribute (386.09084s) stopped
T02 >> 1463105333.23272300 blocked summation (2822.29017s) started
T02 << 1463105334.08669400 blocked summation (2823.14414s) stopped
T02 >> 1463105334.09646392 Scalapack redistribute (386.09088s) started
T02 << 1463105334.57317710 Scalapack redistribute (386.56759s) stopped
T02 >> 1463105334.57541490 Redistribute (0.11086s) started
T02 << 1463105334.57620406 Redistribute (0.11165s) stopped
T02 >> 1463105336.38931203 Redistribute (0.11167s) started
T02 << 1463105336.38990688 Redistribute (0.11226s) stopped
T02 >> 1463105336.40394711 LCAO WFS Initialize (5354.56009s) started
T02 >> 1463105336.40401793 Density initialize from wavefunctions (1088.64254s) started
T02 >> 1463105336.40947795 Calculate density matrix (747.73266s) started
T02 << 1463105346.25836396 Calculate density matrix (757.58155s) stopped
T02 >> 1463105346.25842094 Construct density (100.44196s) started
T02 << 1463105347.60279703 Construct density (101.78633s) stopped
T02 >> 1463105347.61733198 Symmetrize density (0.00614s) started
T02 << 1463105347.61738801 Symmetrize density (0.00619s) stopped
T02 << 1463105350.82438111 Density initialize from wavefunctions (1103.06291s) stopped
T02 >> 1463105350.82458210 Hamiltonian (4264.91657s) started
T02 >> 1463105350.82459903 vbar (1.81199s) started
T02 << 1463105350.84130001 vbar (1.82869s) stopped
T02 >> 1463105350.84140611 XC 3D grid (2109.09028s) started
T02 >> 1463105351.33223295 van der Waals (2041.03409s) started
T02 >> 1463105351.43834591 semilocal (414.41568s) started
T02 << 1463105356.87282991 semilocal (419.85016s) stopped
T02 >> 1463105356.93759608 redistribute (203.78179s) started
T02 << 1463105357.90970206 redistribute (204.75389s) stopped
T02 >> 1463105357.90974402 libvdwxc nonlocal (1409.42898s) started
T02 << 1463105376.76154494 libvdwxc nonlocal (1428.28078s) stopped
T02 >> 1463105376.76162195 redistribute (204.75393s) started
T02 << 1463105378.67996407 redistribute (206.67227s) stopped
T02 << 1463105378.68124509 van der Waals (2068.38310s) stopped
T02 << 1463105379.10032797 XC 3D grid (2137.34920s) stopped
T02 >> 1463105379.10036993 Poisson (781.58660s) started
T02 << 1463105388.76648593 Poisson (791.25272s) stopped
T02 >> 1463105388.76655698 Hartree integrate/restrict (28.90547s) started
T02 << 1463105388.81825805 Hartree integrate/restrict (28.95717s) stopped
T02 >> 1463105388.81831098 Hartree integrate/restrict (28.95720s) started
T02 << 1463105389.16552901 Hartree integrate/restrict (29.30442s) stopped
T02 >> 1463105389.16562295 Atomic (780.72712s) started
T02 >> 1463105389.17040992 XC Correction (0.00292s) started
T02 << 1463105389.17044306 XC Correction (0.00296s) stopped
T02 << 1463105401.41045308 Atomic (792.97195s) stopped
T02 >> 1463105401.41071510 Communicate (562.74540s) started
T02 << 1463105411.05897689 Communicate (572.39367s) stopped
T02 << 1463105411.05901408 Hamiltonian (4325.15100s) stopped
T02 << 1463105411.05902791 LCAO WFS Initialize (5429.21518s) stopped
T02 << 1463105411.07194400 Initialization (10548.20588s) stopped
T02 >> 1463105411.10150003 SCF-cycle (50249.65514s) started
T02 >> 1463105411.10156107 LCAO eigensolver (27329.36436s) started
T02 >> 1463105411.10157394 Potential matrix (578.08465s) started
T02 << 1463105412.54598093 Potential matrix (579.52905s) stopped
T02 >> 1463105412.54608488 DistributedAtomicCorrection (313.87660s) started
T02 << 1463105413.37249207 DistributedAtomicCorrection (314.70301s) stopped
T02 >> 1463105413.37254596 Distribute overlap matrix (2827.05432s) started
T02 >> 1463105413.37259793 blocked summation (2076.82941s) started
T02 << 1463105419.44810390 blocked summation (2082.90491s) stopped
T02 >> 1463105419.45767307 Scalapack redistribute (746.35016s) started
T02 << 1463105420.74151111 Scalapack redistribute (747.63400s) stopped
T02 << 1463105420.74160290 Distribute overlap matrix (2834.42337s) stopped
T02 >> 1463105420.74611211 Blacs Orbital Layouts (22494.14511s) started
T02 >> 1463105420.75447798 General diagonalize (22368.29945s) started
T02 << 1463105476.37008500 General diagonalize (22423.91506s) stopped
T02 >> 1463105476.37013793 Redistribute coefs (1.91649s) started
T02 << 1463105476.37549496 Redistribute coefs (1.92185s) stopped
T02 >> 1463105476.37554407 Send coefs to domains (120.46061s) started
T02 << 1463105476.87914801 Send coefs to domains (120.96421s) stopped
T02 << 1463105476.87953305 Blacs Orbital Layouts (22550.27853s) stopped
T02 >> 1463105476.87956405 Calculate projections (1114.26683s) started
T02 << 1463105479.78138995 Calculate projections (1117.16866s) stopped
T02 << 1463105479.78175902 LCAO eigensolver (27398.04456s) stopped
T02 >> 1463105480.89837694 Density (6131.84140s) started
T02 >> 1463105480.89839292 Pseudo density (5064.42611s) started
T02 >> 1463105480.90083289 Calculate density matrix (4622.61529s) started
T02 << 1463105494.96478200 Calculate density matrix (4636.67924s) stopped
T02 >> 1463105494.96484399 Construct density (435.25948s) started
T02 << 1463105496.31281304 Construct density (436.60745s) stopped
T02 >> 1463105496.32939601 Symmetrize density (0.02695s) started
T02 << 1463105496.32946396 Symmetrize density (0.02702s) stopped
T02 << 1463105496.33179808 Pseudo density (5079.85952s) stopped
T02 >> 1463105496.33186603 Atomic density matrices (935.70788s) started
T02 << 1463105499.31509805 Atomic density matrices (938.69112s) stopped
T02 >> 1463105499.31515002 Multipole moments (3.90243s) started
T02 << 1463105499.32997108 Multipole moments (3.91725s) stopped
T02 >> 1463105499.32999706 Normalize (2.07899s) started
T02 << 1463105499.33611703 Normalize (2.08511s) stopped
T02 >> 1463105499.33616590 Mix (125.70031s) started
T02 << 1463105499.68312192 Mix (126.04726s) stopped
T02 << 1463105499.68319011 Density (6150.62621s) stopped
T02 >> 1463105499.68321991 Hamiltonian (16267.95934s) started
T02 >> 1463105499.68323708 vbar (7.86240s) started
T02 << 1463105499.70642400 vbar (7.88558s) stopped
T02 >> 1463105499.70658898 XC 3D grid (9028.68731s) started
T02 >> 1463105500.25031710 van der Waals (8734.63715s) started
T02 >> 1463105500.35966492 semilocal (1756.44654s) started
T02 << 1463105505.74522400 semilocal (1761.83210s) stopped
T02 >> 1463105505.81498790 redistribute (892.04554s) started
T02 << 1463105506.81473494 redistribute (893.04528s) stopped
T02 >> 1463105506.81478596 libvdwxc nonlocal (6028.61810s) started
T02 << 1463105525.78394890 libvdwxc nonlocal (6047.58726s) stopped
T02 >> 1463105525.78402400 redistribute (893.04532s) started
T02 << 1463105527.37323809 redistribute (894.63454s) stopped
T02 << 1463105527.37498903 van der Waals (8761.76182s) stopped
T02 << 1463105527.79474592 XC 3D grid (9056.77547s) stopped
T02 >> 1463105527.79479694 Poisson (1658.46144s) started
T02 << 1463105533.72320390 Poisson (1664.38985s) stopped
T02 >> 1463105533.72329307 Hartree integrate/restrict (123.30157s) started
T02 << 1463105533.76558709 Hartree integrate/restrict (123.34387s) stopped
T02 >> 1463105533.76564407 Hartree integrate/restrict (123.34390s) started
T02 << 1463105534.09951305 Hartree integrate/restrict (123.67777s) stopped
T02 >> 1463105534.09960198 Atomic (3112.64421s) started
T02 >> 1463105534.10313702 XC Correction (0.01190s) started
T02 << 1463105534.10316396 XC Correction (0.01192s) stopped
T02 << 1463105546.32999396 Atomic (3124.87460s) stopped
T02 >> 1463105546.33015203 Communicate (2336.91004s) started
T02 << 1463105555.91591406 Communicate (2346.49580s) stopped
T02 << 1463105555.91595793 Hamiltonian (16324.19208s) stopped
T02 >> 1463105555.91598606 LCAO eigensolver (27398.04458s) started
T02 >> 1463105555.91599989 Potential matrix (579.52911s) started
T02 << 1463105557.36476588 Potential matrix (580.97788s) stopped
T02 >> 1463105557.36486697 DistributedAtomicCorrection (314.70305s) started
T02 << 1463105558.21296692 DistributedAtomicCorrection (315.55115s) stopped
T02 >> 1463105558.21308494 Distribute overlap matrix (2834.42339s) started
T02 >> 1463105558.21311092 blocked summation (2082.90495s) started
T02 << 1463105564.24882507 blocked summation (2088.94067s) stopped
T02 >> 1463105564.25842595 Scalapack redistribute (747.63406s) started
T02 << 1463105565.50054789 Scalapack redistribute (748.87619s) stopped
T02 << 1463105565.50065589 Distribute overlap matrix (2841.71096s) stopped
T02 >> 1463105565.50535703 Blacs Orbital Layouts (22550.27855s) started
T02 >> 1463105565.51373506 General diagonalize (22423.91510s) started
T02 << 1463105623.32049203 General diagonalize (22481.72186s) stopped
T02 >> 1463105623.32054591 Redistribute coefs (1.92189s) started
T02 << 1463105623.32566690 Redistribute coefs (1.92701s) stopped
T02 >> 1463105623.32571507 Send coefs to domains (120.96426s) started
T02 << 1463105623.60777807 Send coefs to domains (121.24632s) stopped
T02 << 1463105623.60823607 Blacs Orbital Layouts (22608.38143s) stopped
T02 >> 1463105623.60828900 Calculate projections (1117.16871s) started
T02 << 1463105626.50729704 Calculate projections (1120.06772s) stopped
T02 << 1463105626.50765896 LCAO eigensolver (27468.63625s) stopped
T02 >> 1463105627.60456705 Density (6150.62622s) started
T02 >> 1463105627.60458302 Pseudo density (5079.85957s) started
T02 >> 1463105627.60748196 Calculate density matrix (4636.67928s) started
T02 << 1463105641.75289607 Calculate density matrix (4650.82469s) stopped
T02 >> 1463105641.75297093 Construct density (436.60751s) started
T02 << 1463105643.09193397 Construct density (437.94648s) stopped
T02 >> 1463105643.10782003 Symmetrize density (0.02704s) started
T02 << 1463105643.10788798 Symmetrize density (0.02711s) stopped
T02 << 1463105643.11017203 Pseudo density (5095.36516s) stopped
T02 >> 1463105643.11024094 Atomic density matrices (938.69114s) started
T02 << 1463105645.98846412 Atomic density matrices (941.56937s) stopped
T02 >> 1463105645.98851609 Multipole moments (3.91727s) started
T02 << 1463105646.00328302 Multipole moments (3.93204s) stopped
T02 >> 1463105646.00330710 Normalize (2.08515s) started
T02 << 1463105646.01065898 Normalize (2.09250s) stopped
T02 >> 1463105646.01071095 Mix (126.04733s) started
T02 << 1463105646.39382601 Mix (126.43044s) stopped
T02 << 1463105646.39387298 Density (6169.41553s) stopped
T02 >> 1463105646.39389610 Hamiltonian (16324.19210s) started
T02 >> 1463105646.39391088 vbar (7.88568s) started
T02 << 1463105646.41690803 vbar (7.90868s) stopped
T02 >> 1463105646.41701698 XC 3D grid (9056.77551s) started
T02 >> 1463105646.94938493 van der Waals (8761.76187s) started
T02 >> 1463105647.05385995 semilocal (1761.83223s) started
T02 << 1463105652.43297005 semilocal (1767.21134s) stopped
T02 >> 1463105652.50435996 redistribute (894.63460s) started
T02 << 1463105653.50382304 redistribute (895.63407s) stopped
T02 >> 1463105653.50393391 libvdwxc nonlocal (6047.58732s) started
T02 << 1463105671.77512193 libvdwxc nonlocal (6065.85850s) stopped
T02 >> 1463105671.77519202 redistribute (895.63410s) started
T02 << 1463105673.69918990 redistribute (897.55809s) stopped
T02 << 1463105673.70101404 van der Waals (8788.51349s) stopped
T02 << 1463105674.11320901 XC 3D grid (9084.47170s) stopped
T02 >> 1463105674.11325192 Poisson (1664.38991s) started
T02 << 1463105679.97154689 Poisson (1670.24820s) stopped
T02 >> 1463105679.97163892 Hartree integrate/restrict (123.67781s) started
T02 << 1463105680.00732088 Hartree integrate/restrict (123.71349s) stopped
T02 >> 1463105680.00745010 Hartree integrate/restrict (123.71358s) started
T02 << 1463105680.33964109 Hartree integrate/restrict (124.04577s) stopped
T02 >> 1463105680.33971906 Atomic (3124.87463s) started
T02 >> 1463105680.34245992 XC Correction (0.01194s) started
T02 << 1463105680.34247804 XC Correction (0.01195s) stopped
T02 << 1463105692.53956604 Atomic (3137.07448s) stopped
T02 >> 1463105692.53969598 Communicate (2346.49583s) started
T02 << 1463105702.33584309 Communicate (2356.29198s) stopped
T02 << 1463105702.33588195 Hamiltonian (16380.13408s) stopped
T02 >> 1463105702.33590698 LCAO eigensolver (27468.63627s) started
T02 >> 1463105702.33591890 Potential matrix (580.97794s) started
T02 << 1463105703.78550100 Potential matrix (582.42752s) stopped
T02 >> 1463105703.78556991 DistributedAtomicCorrection (315.55120s) started
T02 << 1463105704.61852789 DistributedAtomicCorrection (316.38415s) stopped
T02 >> 1463105704.61862397 Distribute overlap matrix (2841.71097s) started
T02 >> 1463105704.61864901 blocked summation (2088.94071s) started
T02 << 1463105710.65377307 blocked summation (2094.97583s) stopped
T02 >> 1463105710.66349602 Scalapack redistribute (748.87625s) started
T02 << 1463105711.97209311 Scalapack redistribute (750.18485s) stopped
T02 << 1463105711.97217894 Distribute overlap matrix (2849.06453s) stopped
T02 >> 1463105711.97705603 Blacs Orbital Layouts (22608.38145s) started
T02 >> 1463105711.98532391 General diagonalize (22481.72190s) started
T02 << 1463105767.86809397 General diagonalize (22537.60467s) stopped
T02 >> 1463105767.86813688 Redistribute coefs (1.92705s) started
T02 << 1463105767.87310100 Redistribute coefs (1.93201s) stopped
T02 >> 1463105767.87314105 Send coefs to domains (121.24637s) started
T02 << 1463105768.27675796 Send coefs to domains (121.64999s) stopped
T02 << 1463105768.27708292 Blacs Orbital Layouts (22664.68147s) stopped
T02 >> 1463105768.27711797 Calculate projections (1120.06778s) started
T02 << 1463105771.17944908 Calculate projections (1122.97011s) stopped
T02 << 1463105771.17979693 LCAO eigensolver (27537.48016s) stopped
T02 >> 1463105772.27161694 Density (6169.41554s) started
T02 >> 1463105772.27163696 Pseudo density (5095.36521s) started
T02 >> 1463105772.27392507 Calculate density matrix (4650.82474s) started
T02 << 1463105786.46320295 Calculate density matrix (4665.01402s) stopped
T02 >> 1463105786.46325994 Construct density (437.94654s) started
T02 << 1463105787.80914593 Construct density (439.29242s) stopped
T02 >> 1463105787.82379508 Symmetrize density (0.02713s) started
T02 << 1463105787.82385111 Symmetrize density (0.02718s) stopped
T02 << 1463105787.82582593 Pseudo density (5110.91940s) stopped
T02 >> 1463105787.82588196 Atomic density matrices (941.56940s) started
T02 << 1463105790.71891308 Atomic density matrices (944.46243s) stopped
T02 >> 1463105790.71896100 Multipole moments (3.93205s) started
T02 << 1463105790.73757505 Multipole moments (3.95067s) stopped
T02 >> 1463105790.73759890 Normalize (2.09254s) started
T02 << 1463105790.74336195 Normalize (2.09830s) stopped
T02 >> 1463105790.74343204 Mix (126.43049s) started
T02 << 1463105791.12309408 Mix (126.81015s) stopped
T02 << 1463105791.12316799 Density (6188.26709s) stopped
T02 >> 1463105791.12319803 Hamiltonian (16380.13409s) started
T02 >> 1463105791.12321496 vbar (7.90874s) started
T02 << 1463105791.14403796 vbar (7.92956s) stopped
T02 >> 1463105791.14414907 XC 3D grid (9084.47173s) started
T02 >> 1463105791.63871503 van der Waals (8788.51354s) started
T02 >> 1463105791.73999596 semilocal (1767.21139s) started
T02 << 1463105797.13800812 semilocal (1772.60940s) stopped
T02 >> 1463105797.21081710 redistribute (897.55815s) started
T02 << 1463105798.20883703 redistribute (898.55617s) stopped
T02 >> 1463105798.20894909 libvdwxc nonlocal (6065.85855s) started
T02 << 1463105816.60904288 libvdwxc nonlocal (6084.25865s) stopped
T02 >> 1463105816.60911202 redistribute (898.55621s) started
T02 << 1463105818.44976211 redistribute (900.39686s) stopped
T02 << 1463105818.45159292 van der Waals (8815.32642s) stopped
T02 << 1463105818.86555099 XC 3D grid (9112.19314s) stopped
T02 >> 1463105818.86559296 Poisson (1670.24827s) started
T02 << 1463105823.19398594 Poisson (1674.57667s) stopped
T02 >> 1463105823.19406295 Hartree integrate/restrict (124.04581s) started
T02 << 1463105823.23489404 Hartree integrate/restrict (124.08664s) stopped
T02 >> 1463105823.23494911 Hartree integrate/restrict (124.08667s) started
T02 << 1463105823.56542301 Hartree integrate/restrict (124.41715s) stopped
T02 >> 1463105823.56551099 Atomic (3137.07451s) started
T02 >> 1463105823.56881690 XC Correction (0.01197s) started
T02 << 1463105823.56884909 XC Correction (0.01200s) stopped
T02 << 1463105835.62893891 Atomic (3149.13794s) stopped
T02 >> 1463105835.62908912 Communicate (2356.29201s) started
T02 << 1463105845.72425389 Communicate (2366.38717s) stopped
T02 << 1463105845.72429299 Hamiltonian (16434.73519s) stopped
T02 >> 1463105845.72431898 LCAO eigensolver (27537.48018s) started
T02 >> 1463105845.72433305 Potential matrix (582.42756s) started
T02 << 1463105847.16690898 Potential matrix (583.87013s) stopped
T02 >> 1463105847.16699696 DistributedAtomicCorrection (316.38419s) started
T02 << 1463105847.99755096 DistributedAtomicCorrection (317.21474s) stopped
T02 >> 1463105847.99765110 Distribute overlap matrix (2849.06454s) started
T02 >> 1463105847.99768090 blocked summation (2094.97586s) started
T02 << 1463105853.98691511 blocked summation (2100.96510s) stopped
T02 >> 1463105853.99629402 Scalapack redistribute (750.18490s) started
T02 << 1463105855.29977298 Scalapack redistribute (751.48838s) stopped
T02 << 1463105855.29984999 Distribute overlap matrix (2856.36674s) stopped
T02 >> 1463105855.30437994 Blacs Orbital Layouts (22664.68149s) started
T02 >> 1463105855.31273198 General diagonalize (22537.60471s) started
T02 << 1463105909.86904192 General diagonalize (22592.16102s) stopped
T02 >> 1463105909.86909389 Redistribute coefs (1.93204s) started
T02 << 1463105909.87437201 Redistribute coefs (1.93732s) stopped
T02 >> 1463105909.87443590 Send coefs to domains (121.65002s) started
T02 << 1463105909.96760702 Send coefs to domains (121.74320s) stopped
T02 << 1463105909.96805000 Blacs Orbital Layouts (22719.34516s) stopped
T02 >> 1463105909.96809101 Calculate projections (1122.97016s) started
T02 << 1463105912.86929989 Calculate projections (1125.87137s) stopped
T02 << 1463105912.86966610 LCAO eigensolver (27604.62553s) stopped
T02 >> 1463105913.98553991 Density (6188.26711s) started
T02 >> 1463105913.98555589 Pseudo density (5110.91945s) started
T02 >> 1463105913.98841810 Calculate density matrix (4665.01406s) started
T02 << 1463105928.08899307 Calculate density matrix (4679.11463s) stopped
T02 >> 1463105928.08906102 Construct density (439.29248s) started
T02 << 1463105929.43617702 Construct density (440.63959s) stopped
T02 >> 1463105929.45271492 Symmetrize density (0.02720s) started
T02 << 1463105929.45278502 Symmetrize density (0.02727s) stopped
T02 << 1463105929.45508909 Pseudo density (5126.38898s) stopped
T02 >> 1463105929.45515490 Atomic density matrices (944.46246s) started
T02 << 1463105932.36774397 Atomic density matrices (947.37505s) stopped
T02 >> 1463105932.36779809 Multipole moments (3.95068s) started
T02 << 1463105932.38283491 Multipole moments (3.96572s) stopped
T02 >> 1463105932.38285995 Normalize (2.09835s) started
T02 << 1463105932.38913703 Normalize (2.10463s) stopped
T02 >> 1463105932.38919902 Mix (126.81022s) started
T02 << 1463105932.80590796 Mix (127.22693s) stopped
T02 << 1463105932.80599308 Density (6207.08756s) stopped
T02 >> 1463105932.80602789 Hamiltonian (16434.73520s) started
T02 >> 1463105932.80604696 vbar (7.92962s) started
T02 << 1463105932.83422208 vbar (7.95780s) stopped
T02 >> 1463105932.83435988 XC 3D grid (9112.19317s) started
T02 >> 1463105933.35914207 van der Waals (8815.32650s) started
T02 >> 1463105933.46902108 semilocal (1772.60950s) started
T02 << 1463105938.82133794 semilocal (1777.96182s) stopped
T02 >> 1463105938.88776493 redistribute (900.39690s) started
T02 << 1463105939.89387298 redistribute (901.40301s) stopped
T02 >> 1463105939.89402103 libvdwxc nonlocal (6084.25870s) started
T02 << 1463105958.45083404 libvdwxc nonlocal (6102.81551s) stopped
T02 >> 1463105958.45091200 redistribute (901.40305s) started
T02 << 1463105959.98682189 redistribute (902.93896s) stopped
T02 << 1463105959.98801494 van der Waals (8841.95537s) stopped
T02 << 1463105960.41485596 XC 3D grid (9139.77366s) stopped
T02 >> 1463105960.41490889 Poisson (1674.57672s) started
T02 << 1463105964.76431608 Poisson (1678.92613s) stopped
T02 >> 1463105964.76438308 Hartree integrate/restrict (124.41718s) started
T02 << 1463105964.80608797 Hartree integrate/restrict (124.45889s) stopped
T02 >> 1463105964.80613708 Hartree integrate/restrict (124.45892s) started
T02 << 1463105965.13579106 Hartree integrate/restrict (124.78857s) stopped
T02 >> 1463105965.13589692 Atomic (3149.13797s) started
T02 >> 1463105965.13948607 XC Correction (0.01201s) started
T02 << 1463105965.13950896 XC Correction (0.01204s) stopped
T02 << 1463105976.70353103 Atomic (3160.70560s) stopped
T02 >> 1463105976.70368505 Communicate (2366.38720s) started
T02 << 1463105986.68168402 Communicate (2376.36520s) stopped
T02 << 1463105986.68172598 Hamiltonian (16488.61090s) stopped
T02 >> 1463105986.68175507 LCAO eigensolver (27604.62555s) started
T02 >> 1463105986.68176889 Potential matrix (583.87018s) started
T02 << 1463105988.12401104 Potential matrix (585.31242s) stopped
T02 >> 1463105988.12409806 DistributedAtomicCorrection (317.21479s) started
T02 << 1463105988.99458694 DistributedAtomicCorrection (318.08528s) stopped
T02 >> 1463105988.99470997 Distribute overlap matrix (2856.36675s) started
T02 >> 1463105988.99473691 blocked summation (2100.96513s) started
T02 << 1463105994.92694902 blocked summation (2106.89735s) stopped
T02 >> 1463105994.93596506 Scalapack redistribute (751.48842s) started
T02 << 1463105996.26016307 Scalapack redistribute (752.81262s) stopped
T02 << 1463105996.26027393 Distribute overlap matrix (2863.63232s) stopped
T02 >> 1463105996.26463294 Blacs Orbital Layouts (22719.34518s) started
T02 >> 1463105996.27309108 General diagonalize (22592.16106s) started
T02 << 1463106054.82801700 General diagonalize (22650.71599s) stopped
T02 >> 1463106054.82806993 Redistribute coefs (1.93737s) started
T02 << 1463106054.83321500 Redistribute coefs (1.94252s) stopped
T02 >> 1463106054.83327889 Send coefs to domains (121.74324s) started
T02 << 1463106055.57532692 Send coefs to domains (122.48529s) stopped
T02 << 1463106055.57580209 Blacs Orbital Layouts (22778.65635s) stopped
T02 >> 1463106055.57584596 Calculate projections (1125.87143s) started
T02 << 1463106058.47386098 Calculate projections (1128.76944s) stopped
T02 << 1463106058.47405696 LCAO eigensolver (27676.41785s) stopped
T02 << 1463106059.57315612 SCF-cycle (50898.12680s) stopped
T02 >> 1463106063.86991096 Force calculation (6550.92714s) started
T02 >> 1463106063.86997008 LCAO forces (5285.13750s) started
T02 >> 1463106063.87032294 Initial (0.00174s) started
T02 << 1463106063.87033391 Initial (0.00175s) stopped
T02 >> 1463106063.87725091 Get density matrix (2821.64784s) started
T02 << 1463106073.04385090 Get density matrix (2830.81444s) stopped
T02 >> 1463106073.04392409 Potential (740.02711s) started
T02 << 1463106082.76572800 Potential (749.74891s) stopped
T02 >> 1463106082.76579595 Get density matrix (2830.81450s) started
T02 << 1463106110.59776402 Get density matrix (2858.64647s) stopped
T02 >> 1463106110.59786296 Prepare TCI loop (197.24364s) started
T02 >> 1463106110.59847498 Get neighbors (163.92828s) started
T02 << 1463106112.93373299 Get neighbors (166.26354s) stopped
T02 >> 1463106112.93413591 broadcast dH (33.22462s) started
T02 << 1463106113.40101409 broadcast dH (33.69149s) stopped
T02 << 1463106113.40106511 Prepare TCI loop (200.04684s) stopped
T02 >> 1463106113.40108490 Not so complicated loop (489.00373s) started
T02 << 1463106120.18643403 Not so complicated loop (495.78908s) stopped
T02 >> 1463106120.34174395 Complicated loop (1025.54707s) started
T02 << 1463106134.12689495 Complicated loop (1039.33222s) stopped
T02 >> 1463106134.13707709 Wait for sum (0.00828s) started
T02 << 1463106134.13718104 Wait for sum (0.00838s) stopped
T02 << 1463106134.13719511 LCAO forces (5355.40472s) stopped
T02 << 1463106150.28472090 Force calculation (6637.34195s) stopped
T02 >> 1463106150.30471706 Initialization (10548.20590s) started
T02 << 1463106150.30491805 Initialization (10548.20610s) stopped
T02 >> 1463106150.30518794 Initialization (10548.20612s) started
T02 << 1463106150.30532789 Initialization (10548.20626s) stopped
T02 >> 1463106150.30546689 Initialization (10548.20627s) started
T02 << 1463106150.30560398 Initialization (10548.20641s) stopped
T02 >> 1463106170.63484693 Initialization (10548.20643s) started
T02 >> 1463106170.70557404 Basic WFS set positions (10.08908s) started
T02 >> 1463106170.70560193 Redistribute (0.02755s) started
T02 << 1463106170.70573997 Redistribute (0.02769s) stopped
T02 << 1463106170.86559892 Basic WFS set positions (10.24910s) stopped
T02 >> 1463106170.86564803 Basis functions set positions (170.09267s) started
T02 << 1463106173.20052910 Basis functions set positions (172.42755s) stopped
T02 >> 1463106173.20587301 TCI: Calculate S, T, P (1574.72872s) started
T02 << 1463106195.50706697 TCI: Calculate S, T, P (1597.02991s) stopped
T02 >> 1463106195.50720692 blocked summation (2823.14417s) started
T02 << 1463106241.45524597 blocked summation (2869.09221s) stopped
T02 >> 1463106241.46411395 Scalapack redistribute (386.56764s) started
T02 << 1463106245.55402493 Scalapack redistribute (390.65755s) stopped
T02 >> 1463106245.55503011 blocked summation (2869.09225s) started
T02 << 1463106246.44936609 blocked summation (2869.98659s) stopped
T02 >> 1463106246.45909500 Scalapack redistribute (390.65759s) started
T02 << 1463106246.75103092 Scalapack redistribute (390.94953s) stopped
T02 >> 1463106246.75334096 Redistribute (0.11228s) started
T02 << 1463106246.75417709 Redistribute (0.11312s) stopped
T02 >> 1463106248.51758695 Redistribute (0.11314s) started
T02 << 1463106248.51828599 Redistribute (0.11384s) stopped
T02 >> 1463106248.53980494 LCAO WFS Initialize (5429.21519s) started
T02 >> 1463106248.53984499 Density initialize from wavefunctions (1103.06294s) started
T02 >> 1463106248.54431200 Calculate density matrix (757.58159s) started
T02 << 1463106258.43931198 Calculate density matrix (767.47659s) stopped
T02 >> 1463106258.43940711 Construct density (101.78639s) started
T02 << 1463106259.77934599 Construct density (103.12633s) stopped
T02 >> 1463106259.79304790 Symmetrize density (0.00621s) started
T02 << 1463106259.79311800 Symmetrize density (0.00628s) stopped
T02 << 1463106263.01014304 Density initialize from wavefunctions (1117.53323s) stopped
T02 >> 1463106263.01043701 Hamiltonian (4325.15102s) started
T02 >> 1463106263.01045609 vbar (1.82875s) started
T02 << 1463106263.03099990 vbar (1.84930s) stopped
T02 >> 1463106263.03108096 XC 3D grid (2137.34924s) started
T02 >> 1463106263.67017293 van der Waals (2068.38316s) started
T02 >> 1463106263.78581500 semilocal (419.85021s) started
T02 << 1463106269.24154997 semilocal (425.30595s) stopped
T02 >> 1463106269.30898690 redistribute (206.67233s) started
T02 << 1463106270.19888091 redistribute (207.56222s) stopped
T02 >> 1463106270.19893289 libvdwxc nonlocal (1428.28082s) started
T02 << 1463106288.87326002 libvdwxc nonlocal (1446.95515s) stopped
T02 >> 1463106288.87331891 redistribute (207.56226s) started
T02 << 1463106290.43368196 redistribute (209.12262s) stopped
T02 << 1463106290.43527198 van der Waals (2095.14826s) stopped
T02 << 1463106290.85672402 XC 3D grid (2165.17488s) stopped
T02 >> 1463106290.85677600 Poisson (791.25277s) started
T02 << 1463106300.16208601 Poisson (800.55808s) stopped
T02 >> 1463106300.16220593 Hartree integrate/restrict (29.30446s) started
T02 << 1463106300.20400810 Hartree integrate/restrict (29.34627s) stopped
T02 >> 1463106300.20406103 Hartree integrate/restrict (29.34630s) started
T02 << 1463106300.53102899 Hartree integrate/restrict (29.67327s) stopped
T02 >> 1463106300.53111696 Atomic (792.97198s) started
T02 >> 1463106300.53546095 XC Correction (0.00297s) started
T02 << 1463106300.53549290 XC Correction (0.00300s) stopped
T02 << 1463106312.91231298 Atomic (805.35317s) stopped
T02 >> 1463106312.91256690 Communicate (572.39369s) started
T02 << 1463106321.97288609 Communicate (581.45401s) stopped
T02 << 1463106321.97291589 Hamiltonian (4384.11349s) stopped
T02 << 1463106321.97292995 LCAO WFS Initialize (5502.64831s) stopped
T02 << 1463106321.98554206 Initialization (10699.55713s) stopped
T02 >> 1463106322.01548290 SCF-cycle (50898.12682s) started
T02 >> 1463106322.01554298 LCAO eigensolver (27676.41787s) started
T02 >> 1463106322.01555705 Potential matrix (585.31247s) started
T02 << 1463106323.45621204 Potential matrix (586.75313s) stopped
T02 >> 1463106323.45631504 DistributedAtomicCorrection (318.08532s) started
T02 << 1463106324.29258204 DistributedAtomicCorrection (318.92159s) stopped
T02 >> 1463106324.29263592 Distribute overlap matrix (2863.63233s) started
T02 >> 1463106324.29269290 blocked summation (2106.89738s) started
T02 << 1463106330.16860700 blocked summation (2112.77330s) stopped
T02 >> 1463106330.17839599 Scalapack redistribute (752.81269s) started
T02 << 1463106331.75579810 Scalapack redistribute (754.39009s) stopped
T02 << 1463106331.75588703 Distribute overlap matrix (2871.09558s) stopped
T02 >> 1463106331.76011801 Blacs Orbital Layouts (22778.65638s) started
T02 >> 1463106331.76841497 General diagonalize (22650.71603s) started
T02 << 1463106391.81277990 General diagonalize (22710.76039s) stopped
T02 >> 1463106391.81282496 Redistribute coefs (1.94257s) started
T02 << 1463106391.81812692 Redistribute coefs (1.94787s) stopped
T02 >> 1463106391.81816602 Send coefs to domains (122.48536s) started
T02 << 1463106392.25382495 Send coefs to domains (122.92102s) stopped
T02 << 1463106392.25433803 Blacs Orbital Layouts (22839.15060s) stopped
T02 >> 1463106392.25436807 Calculate projections (1128.76950s) started
T02 << 1463106395.17037606 Calculate projections (1131.68551s) stopped
T02 << 1463106395.17079592 LCAO eigensolver (27749.57312s) stopped
T02 >> 1463106396.23436999 Density (6207.08758s) started
T02 >> 1463106396.23438501 Pseudo density (5126.38903s) started
T02 >> 1463106396.23792601 Calculate density matrix (4679.11468s) started
T02 << 1463106410.46576810 Calculate density matrix (4693.34252s) stopped
T02 >> 1463106410.46582603 Construct density (440.63965s) started
T02 << 1463106411.81513810 Construct density (441.98897s) stopped
T02 >> 1463106411.83152604 Symmetrize density (0.02729s) started
T02 << 1463106411.83158207 Symmetrize density (0.02735s) stopped
T02 << 1463106411.83388901 Pseudo density (5141.98854s) stopped
T02 >> 1463106411.83394599 Atomic density matrices (947.37508s) started
T02 << 1463106414.72997594 Atomic density matrices (950.27111s) stopped
T02 >> 1463106414.73002195 Multipole moments (3.96574s) started
T02 << 1463106414.74440503 Multipole moments (3.98012s) stopped
T02 >> 1463106414.74442911 Normalize (2.10468s) started
T02 << 1463106414.75179911 Normalize (2.11205s) stopped
T02 >> 1463106414.75184488 Mix (127.22701s) started
T02 << 1463106415.09556293 Mix (127.57073s) stopped
T02 << 1463106415.09561896 Density (6225.94883s) stopped
T02 >> 1463106415.09564304 Hamiltonian (16488.61092s) started
T02 >> 1463106415.09565806 vbar (7.95787s) started
T02 << 1463106415.11487198 vbar (7.97709s) stopped
T02 >> 1463106415.11498094 XC 3D grid (9139.77371s) started
T02 >> 1463106415.60420108 van der Waals (8841.95542s) started
T02 >> 1463106415.71271205 semilocal (1777.96192s) started
T02 << 1463106421.07737803 semilocal (1783.32658s) stopped
T02 >> 1463106421.14457989 redistribute (902.93901s) started
T02 << 1463106422.13652706 redistribute (903.93095s) stopped
T02 >> 1463106422.13664007 libvdwxc nonlocal (6102.81557s) started
T02 << 1463106440.43242407 libvdwxc nonlocal (6121.11135s) stopped
T02 >> 1463106440.43247390 redistribute (903.93099s) started
T02 << 1463106442.20403194 redistribute (905.70254s) stopped
T02 << 1463106442.20628095 van der Waals (8868.55750s) stopped
T02 << 1463106442.61530900 XC 3D grid (9167.27403s) stopped
T02 >> 1463106442.61536098 Poisson (1678.92618s) started
T02 << 1463106447.08953500 Poisson (1683.40035s) stopped
T02 >> 1463106447.08964300 Hartree integrate/restrict (124.78862s) started
T02 << 1463106447.12610698 Hartree integrate/restrict (124.82509s) stopped
T02 >> 1463106447.12616396 Hartree integrate/restrict (124.82512s) started
T02 << 1463106447.45848894 Hartree integrate/restrict (125.15745s) stopped
T02 >> 1463106447.45856190 Atomic (3160.70563s) started
T02 >> 1463106447.46150088 XC Correction (0.01205s) started
T02 << 1463106447.46152592 XC Correction (0.01208s) stopped
T02 << 1463106459.86894989 Atomic (3173.11602s) stopped
T02 >> 1463106459.86907196 Communicate (2376.36523s) started
T02 << 1463106468.93992305 Communicate (2385.43608s) stopped
T02 << 1463106468.93996000 Hamiltonian (16542.45523s) stopped
T02 >> 1463106468.93998408 LCAO eigensolver (27749.57314s) started
T02 >> 1463106468.93999696 Potential matrix (586.75319s) started
T02 << 1463106470.39460897 Potential matrix (588.20780s) stopped
T02 >> 1463106470.39468002 DistributedAtomicCorrection (318.92163s) started
T02 << 1463106471.23827004 DistributedAtomicCorrection (319.76522s) stopped
T02 >> 1463106471.23837709 Distribute overlap matrix (2871.09560s) started
T02 >> 1463106471.23840094 blocked summation (2112.77334s) started
T02 << 1463106477.09584093 blocked summation (2118.63078s) stopped
T02 >> 1463106477.10531092 Scalapack redistribute (754.39015s) started
T02 << 1463106478.76852012 Scalapack redistribute (756.05336s) stopped
T02 << 1463106478.76862097 Distribute overlap matrix (2878.62584s) stopped
T02 >> 1463106478.77323508 Blacs Orbital Layouts (22839.15062s) started
T02 >> 1463106478.78149796 General diagonalize (22710.76043s) started
T02 << 1463106535.57238293 General diagonalize (22767.55131s) stopped
T02 >> 1463106535.57242703 Redistribute coefs (1.94790s) started
T02 << 1463106535.57702708 Redistribute coefs (1.95250s) stopped
T02 >> 1463106535.57706499 Send coefs to domains (122.92107s) started
T02 << 1463106535.79539704 Send coefs to domains (123.13940s) stopped
T02 << 1463106535.79580307 Blacs Orbital Layouts (22896.17318s) stopped
T02 >> 1463106535.79584599 Calculate projections (1131.68556s) started
T02 << 1463106538.70998192 Calculate projections (1134.59969s) stopped
T02 << 1463106538.71032310 LCAO eigensolver (27819.34348s) stopped
T02 >> 1463106539.81506205 Density (6225.94884s) started
T02 >> 1463106539.81507707 Pseudo density (5141.98858s) started
T02 >> 1463106539.81844997 Calculate density matrix (4693.34256s) started
T02 << 1463106553.90690088 Calculate density matrix (4707.43101s) stopped
T02 >> 1463106553.90698695 Construct density (441.98902s) started
T02 << 1463106555.25718808 Construct density (443.33922s) stopped
T02 >> 1463106555.27331209 Symmetrize density (0.02737s) started
T02 << 1463106555.27336788 Symmetrize density (0.02742s) stopped
T02 << 1463106555.27563310 Pseudo density (5157.44914s) stopped
T02 >> 1463106555.27568698 Atomic density matrices (950.27113s) started
T02 << 1463106558.19513512 Atomic density matrices (953.19058s) stopped
T02 >> 1463106558.19518089 Multipole moments (3.98014s) started
T02 << 1463106558.20977092 Multipole moments (3.99473s) stopped
T02 >> 1463106558.20979404 Normalize (2.11208s) started
T02 << 1463106558.21618605 Normalize (2.11847s) stopped
T02 >> 1463106558.21622491 Mix (127.57079s) started
T02 << 1463106558.60225797 Mix (127.95682s) stopped
T02 << 1463106558.60231495 Density (6244.73609s) stopped
T02 >> 1463106558.60234308 Hamiltonian (16542.45525s) started
T02 >> 1463106558.60235906 vbar (7.97715s) started
T02 << 1463106558.62178493 vbar (7.99658s) stopped
T02 >> 1463106558.62185907 XC 3D grid (9167.27407s) started
T02 >> 1463106559.15722895 van der Waals (8868.55757s) started
T02 >> 1463106559.26538706 semilocal (1783.32671s) started
T02 << 1463106564.73570704 semilocal (1788.79703s) stopped
T02 >> 1463106564.80387902 redistribute (905.70263s) started
T02 << 1463106565.72296190 redistribute (906.62171s) stopped
T02 >> 1463106565.72306395 libvdwxc nonlocal (6121.11139s) started
T02 << 1463106584.36849308 libvdwxc nonlocal (6139.75682s) stopped
T02 >> 1463106584.36856008 redistribute (906.62174s) started
T02 << 1463106586.23369193 redistribute (908.48688s) stopped
T02 << 1463106586.23538399 van der Waals (8895.63573s) stopped
T02 << 1463106586.65057898 XC 3D grid (9195.30279s) stopped
T02 >> 1463106586.65062499 Poisson (1683.40044s) started
T02 << 1463106591.23957705 Poisson (1687.98939s) stopped
T02 >> 1463106591.23965096 Hartree integrate/restrict (125.15748s) started
T02 << 1463106591.27786708 Hartree integrate/restrict (125.19570s) stopped
T02 >> 1463106591.27793193 Hartree integrate/restrict (125.19574s) started
T02 << 1463106591.61018801 Hartree integrate/restrict (125.52799s) stopped
T02 >> 1463106591.61028099 Atomic (3173.11604s) started
T02 >> 1463106591.61296701 XC Correction (0.01209s) started
T02 << 1463106591.61298394 XC Correction (0.01210s) stopped
T02 << 1463106604.04140401 Atomic (3185.54717s) stopped
T02 >> 1463106604.04152393 Communicate (2385.43610s) started
T02 << 1463106613.16165304 Communicate (2394.55623s) stopped
T02 << 1463106613.16168690 Hamiltonian (16597.01459s) stopped
T02 >> 1463106613.16171002 LCAO eigensolver (27819.34350s) started
T02 >> 1463106613.16172290 Potential matrix (588.20784s) started
T02 << 1463106614.61251807 Potential matrix (589.65863s) stopped
T02 >> 1463106614.61258698 DistributedAtomicCorrection (319.76526s) started
T02 << 1463106615.45213008 DistributedAtomicCorrection (320.60480s) stopped
T02 >> 1463106615.45223093 Distribute overlap matrix (2878.62585s) started
T02 >> 1463106615.45225501 blocked summation (2118.63081s) started
T02 << 1463106621.29237390 blocked summation (2124.47093s) stopped
T02 >> 1463106621.30182600 Scalapack redistribute (756.05342s) started
T02 << 1463106622.94346595 Scalapack redistribute (757.69506s) stopped
T02 << 1463106622.94355512 Distribute overlap matrix (2886.11718s) stopped
T02 >> 1463106622.94803905 Blacs Orbital Layouts (22896.17320s) started
T02 >> 1463106622.95633793 General diagonalize (22767.55135s) started
T02 << 1463106681.54068589 General diagonalize (22826.13570s) stopped
T02 >> 1463106681.54073811 Redistribute coefs (1.95253s) started
T02 << 1463106681.54645109 Redistribute coefs (1.95824s) stopped
T02 >> 1463106681.54650402 Send coefs to domains (123.13946s) started
T02 << 1463106681.63809991 Send coefs to domains (123.23105s) stopped
T02 << 1463106681.63857889 Blacs Orbital Layouts (22954.86374s) stopped
T02 >> 1463106681.63863111 Calculate projections (1134.59974s) started
T02 << 1463106684.53297400 Calculate projections (1137.49408s) stopped
T02 << 1463106684.53339410 LCAO eigensolver (27890.71518s) stopped
T02 >> 1463106685.63003492 Density (6244.73611s) started
T02 >> 1463106685.63005209 Pseudo density (5157.44918s) started
T02 >> 1463106685.63266206 Calculate density matrix (4707.43107s) started
T02 << 1463106699.83358097 Calculate density matrix (4721.63199s) stopped
T02 >> 1463106699.83365011 Construct density (443.33927s) started
T02 << 1463106701.17981100 Construct density (444.68543s) stopped
T02 >> 1463106701.19384408 Symmetrize density (0.02744s) started
T02 << 1463106701.19391203 Symmetrize density (0.02751s) stopped
T02 << 1463106701.19589305 Pseudo density (5173.01502s) stopped
T02 >> 1463106701.19595909 Atomic density matrices (953.19060s) started
T02 << 1463106704.03911805 Atomic density matrices (956.03376s) stopped
T02 >> 1463106704.03916907 Multipole moments (3.99475s) started
T02 << 1463106704.05350399 Multipole moments (4.00908s) stopped
T02 >> 1463106704.05352902 Normalize (2.11850s) started
T02 << 1463106704.05938911 Normalize (2.12436s) stopped
T02 >> 1463106704.05946207 Mix (127.95688s) started
T02 << 1463106704.50817108 Mix (128.40559s) stopped
T02 << 1463106704.50822997 Density (6263.61430s) stopped
T02 >> 1463106704.50825810 Hamiltonian (16597.01460s) started
T02 >> 1463106704.50827289 vbar (7.99662s) started
T02 << 1463106704.53493404 vbar (8.02328s) stopped
T02 >> 1463106704.53505111 XC 3D grid (9195.30283s) started
T02 >> 1463106704.95811296 van der Waals (8895.63579s) started
T02 >> 1463106705.06229591 semilocal (1788.79711s) started
T02 << 1463106710.39725089 semilocal (1794.13207s) stopped
T02 >> 1463106710.46993995 redistribute (908.48692s) started
T02 << 1463106711.51120591 redistribute (909.52819s) stopped
T02 >> 1463106711.51131296 libvdwxc nonlocal (6139.75687s) started
T02 << 1463106729.63273907 libvdwxc nonlocal (6157.87829s) stopped
T02 >> 1463106729.63280892 redistribute (909.52822s) started
T02 << 1463106731.53283000 redistribute (911.42824s) stopped
T02 << 1463106731.53424501 van der Waals (8922.21192s) stopped
T02 << 1463106731.95023298 XC 3D grid (9222.71801s) stopped
T02 >> 1463106731.95027590 Poisson (1687.98945s) started
T02 << 1463106736.35316300 Poisson (1692.39234s) stopped
T02 >> 1463106736.35325098 Hartree integrate/restrict (125.52804s) started
T02 << 1463106736.38916898 Hartree integrate/restrict (125.56396s) stopped
T02 >> 1463106736.38923192 Hartree integrate/restrict (125.56400s) started
T02 << 1463106736.72338390 Hartree integrate/restrict (125.89815s) stopped
T02 >> 1463106736.72345996 Atomic (3185.54719s) started
T02 >> 1463106736.72621608 XC Correction (0.01212s) started
T02 << 1463106736.72624111 XC Correction (0.01214s) stopped
T02 << 1463106748.94643402 Atomic (3197.77017s) stopped
T02 >> 1463106748.94655395 Communicate (2394.55625s) started
T02 << 1463106758.21246195 Communicate (2403.82216s) stopped
T02 << 1463106758.21250010 Hamiltonian (16650.71884s) stopped
T02 >> 1463106758.21252489 LCAO eigensolver (27890.71520s) started
T02 >> 1463106758.21253800 Potential matrix (589.65867s) started
T02 << 1463106759.66233206 Potential matrix (591.10847s) stopped
T02 >> 1463106759.66240191 DistributedAtomicCorrection (320.60484s) started
T02 << 1463106760.49423909 DistributedAtomicCorrection (321.43668s) stopped
T02 >> 1463106760.49434400 Distribute overlap matrix (2886.11719s) started
T02 >> 1463106760.49436688 blocked summation (2124.47096s) started
T02 << 1463106766.35059094 blocked summation (2130.32718s) stopped
T02 >> 1463106766.36001205 Scalapack redistribute (757.69511s) started
T02 << 1463106767.91097212 Scalapack redistribute (759.24607s) stopped
T02 << 1463106767.91107011 Distribute overlap matrix (2893.53391s) stopped
T02 >> 1463106767.91576004 Blacs Orbital Layouts (22954.86377s) started
T02 >> 1463106767.92422104 General diagonalize (22826.13574s) started
T02 << 1463106824.53314090 General diagonalize (22882.74466s) stopped
T02 >> 1463106824.53319407 Redistribute coefs (1.95828s) started
T02 << 1463106824.53848696 Redistribute coefs (1.96358s) stopped
T02 >> 1463106824.53854489 Send coefs to domains (123.23110s) started
T02 << 1463106824.66038609 Send coefs to domains (123.35294s) stopped
T02 << 1463106824.66083694 Blacs Orbital Layouts (23011.60884s) stopped
T02 >> 1463106824.66088605 Calculate projections (1137.49414s) started
T02 << 1463106827.55479002 Calculate projections (1140.38805s) stopped
T02 << 1463106827.55521297 LCAO eigensolver (27960.05789s) stopped
T02 >> 1463106828.67734599 Density (6263.61432s) started
T02 >> 1463106828.67736197 Pseudo density (5173.01507s) started
T02 >> 1463106828.68001890 Calculate density matrix (4721.63203s) started
T02 << 1463106843.42203212 Calculate density matrix (4736.37405s) stopped
T02 >> 1463106843.42211390 Construct density (444.68549s) started
T02 << 1463106844.77321792 Construct density (446.03659s) stopped
T02 >> 1463106844.78823090 Symmetrize density (0.02753s) started
T02 << 1463106844.78830004 Symmetrize density (0.02760s) stopped
T02 << 1463106844.79028106 Pseudo density (5189.12799s) stopped
T02 >> 1463106844.79034901 Atomic density matrices (956.03379s) started
T02 << 1463106847.65173793 Atomic density matrices (958.89518s) stopped
T02 >> 1463106847.65179110 Multipole moments (4.00910s) started
T02 << 1463106847.66597605 Multipole moments (4.02328s) stopped
T02 >> 1463106847.66599989 Normalize (2.12441s) started
T02 << 1463106847.67178893 Normalize (2.13020s) stopped
T02 >> 1463106847.67189193 Mix (128.40564s) started
T02 << 1463106848.07560110 Mix (128.80935s) stopped
T02 << 1463106848.07570410 Density (6283.01267s) stopped
T02 >> 1463106848.07574797 Hamiltonian (16650.71886s) started
T02 >> 1463106848.07576799 vbar (8.02335s) started
T02 << 1463106848.10185504 vbar (8.04944s) stopped
T02 >> 1463106848.10196710 XC 3D grid (9222.71805s) started
T02 >> 1463106848.61987591 van der Waals (8922.21197s) started
T02 >> 1463106848.73067307 semilocal (1794.13217s) started
T02 << 1463106854.10120106 semilocal (1799.50270s) stopped
T02 >> 1463106854.16938496 redistribute (911.42828s) started
T02 << 1463106855.18790507 redistribute (912.44680s) stopped
T02 >> 1463106855.18804789 libvdwxc nonlocal (6157.87834s) started
T02 << 1463106873.83337998 libvdwxc nonlocal (6176.52367s) stopped
T02 >> 1463106873.83343410 redistribute (912.44684s) started
T02 << 1463106875.39465690 redistribute (914.00806s) stopped
T02 << 1463106875.39651203 van der Waals (8948.98860s) stopped
T02 << 1463106875.80158091 XC 3D grid (9250.41766s) stopped
T02 >> 1463106875.80163193 Poisson (1692.39241s) started
T02 << 1463106880.34080100 Poisson (1696.93158s) stopped
T02 >> 1463106880.34089899 Hartree integrate/restrict (125.89818s) started
T02 << 1463106880.38231492 Hartree integrate/restrict (125.93960s) stopped
T02 >> 1463106880.38239694 Hartree integrate/restrict (125.93965s) started
T02 << 1463106880.75957489 Hartree integrate/restrict (126.31683s) stopped
T02 >> 1463106880.75967407 Atomic (3197.77019s) started
T02 >> 1463106880.76361609 XC Correction (0.01216s) started
T02 << 1463106880.76363802 XC Correction (0.01218s) stopped
T02 << 1463106892.51456499 Atomic (3209.52508s) stopped
T02 >> 1463106892.51471400 Communicate (2403.82219s) started
T02 << 1463106901.36322498 Communicate (2412.67070s) stopped
T02 << 1463106901.36326599 Hamiltonian (16704.00638s) stopped
T02 >> 1463106901.36329389 LCAO eigensolver (27960.05791s) started
T02 >> 1463106901.36330795 Potential matrix (591.10851s) started
T02 << 1463106902.82026410 Potential matrix (592.56546s) stopped
T02 >> 1463106902.82035303 DistributedAtomicCorrection (321.43672s) started
T02 << 1463106903.70429397 DistributedAtomicCorrection (322.32066s) stopped
T02 >> 1463106903.70443010 Distribute overlap matrix (2893.53393s) started
T02 >> 1463106903.70445704 blocked summation (2130.32721s) started
T02 << 1463106909.53906393 blocked summation (2136.16182s) stopped
T02 >> 1463106909.54813004 Scalapack redistribute (759.24613s) started
T02 << 1463106911.23665690 Scalapack redistribute (760.93466s) stopped
T02 << 1463106911.23676395 Distribute overlap matrix (2901.06626s) stopped
T02 >> 1463106911.24100804 Blacs Orbital Layouts (23011.60886s) started
T02 >> 1463106911.24945307 General diagonalize (22882.74470s) started
T02 << 1463106971.46696591 General diagonalize (22942.96222s) stopped
T02 >> 1463106971.46701694 Redistribute coefs (1.96362s) started
T02 << 1463106971.47210693 Redistribute coefs (1.96871s) stopped
T02 >> 1463106971.47216105 Send coefs to domains (123.35299s) started
T02 << 1463106971.64289689 Send coefs to domains (123.52373s) stopped
T02 << 1463106971.64337206 Blacs Orbital Layouts (23072.01123s) stopped
T02 >> 1463106971.64342189 Calculate projections (1140.38811s) started
T02 << 1463106974.54132700 Calculate projections (1143.28601s) stopped
T02 << 1463106974.54153705 LCAO eigensolver (28033.23615s) stopped
T02 << 1463106975.63470197 SCF-cycle (51551.74604s) stopped
T02 >> 1463106980.56160998 Force calculation (6637.34198s) started
T02 >> 1463106980.56168103 LCAO forces (5355.40474s) started
T02 >> 1463106980.56203699 Initial (0.00176s) started
T02 << 1463106980.56206489 Initial (0.00179s) stopped
T02 >> 1463106980.56905699 Get density matrix (2858.64653s) started
T02 << 1463106989.79132795 Get density matrix (2867.86880s) stopped
T02 >> 1463106989.79140902 Potential (749.74896s) started
T02 << 1463106999.62709808 Potential (759.58465s) stopped
T02 >> 1463106999.62716889 Get density matrix (2867.86886s) started
T02 << 1463107027.48533392 Get density matrix (2895.72703s) stopped
T02 >> 1463107027.48541808 Prepare TCI loop (200.04685s) started
T02 >> 1463107027.48599195 Get neighbors (166.26360s) started
T02 << 1463107029.81556797 Get neighbors (168.59317s) stopped
T02 >> 1463107029.81588101 broadcast dH (33.69152s) started
T02 << 1463107030.33022189 broadcast dH (34.20587s) stopped
T02 << 1463107030.33027196 Prepare TCI loop (202.89170s) stopped
T02 >> 1463107030.33029199 Not so complicated loop (495.78912s) started
T02 << 1463107037.11306190 Not so complicated loop (502.57189s) stopped
T02 >> 1463107037.26072311 Complicated loop (1039.33227s) started
T02 << 1463107051.18401408 Complicated loop (1053.25556s) stopped
T02 >> 1463107051.19645309 Wait for sum (0.00840s) started
T02 << 1463107051.19656110 Wait for sum (0.00851s) stopped
T02 << 1463107051.19657612 LCAO forces (5426.03963s) stopped
T02 << 1463107068.45352197 Force calculation (6725.23389s) stopped
T02 >> 1463107068.47364712 Initialization (10699.55715s) started
T02 << 1463107068.47385502 Initialization (10699.55736s) stopped
T02 >> 1463107068.47413707 Initialization (10699.55738s) started
T02 << 1463107068.47427893 Initialization (10699.55752s) stopped
T02 >> 1463107068.47441792 Initialization (10699.55753s) started
T02 << 1463107068.47455692 Initialization (10699.55767s) stopped
T02 >> 1463107088.84762502 Initialization (10699.55769s) started
T02 >> 1463107088.91616988 Basic WFS set positions (10.24913s) started
T02 >> 1463107088.91619992 Redistribute (0.02770s) started
T02 << 1463107088.91634297 Redistribute (0.02784s) stopped
T02 << 1463107089.07523799 Basic WFS set positions (10.40820s) stopped
T02 >> 1463107089.07529306 Basis functions set positions (172.42758s) started
T02 << 1463107091.41461492 Basis functions set positions (174.76691s) stopped
T02 >> 1463107091.41915798 TCI: Calculate S, T, P (1597.02995s) started
T02 << 1463107113.59643412 TCI: Calculate S, T, P (1619.20723s) stopped
T02 >> 1463107113.59655499 blocked summation (2869.98663s) started
T02 << 1463107159.02456999 blocked summation (2915.41464s) stopped
T02 >> 1463107159.03451610 Scalapack redistribute (390.94957s) started
T02 << 1463107165.96915793 Scalapack redistribute (397.88421s) stopped
T02 >> 1463107165.97013903 blocked summation (2915.41469s) started
T02 << 1463107167.08162308 blocked summation (2916.52617s) stopped
T02 >> 1463107167.09153605 Scalapack redistribute (397.88427s) started
T02 << 1463107167.37733507 Scalapack redistribute (398.17007s) stopped
T02 >> 1463107167.37923098 Redistribute (0.11385s) started
T02 << 1463107167.38007307 Redistribute (0.11470s) stopped
T02 >> 1463107169.30375791 Redistribute (0.11471s) started
T02 << 1463107169.30436802 Redistribute (0.11532s) stopped
T02 >> 1463107169.31778193 LCAO WFS Initialize (5502.64833s) started
T02 >> 1463107169.31785703 Density initialize from wavefunctions (1117.53327s) started
T02 >> 1463107169.32285094 Calculate density matrix (767.47666s) started
T02 << 1463107179.23302507 Calculate density matrix (777.38683s) stopped
T02 >> 1463107179.23308206 Construct density (103.12639s) started
T02 << 1463107180.58102894 Construct density (104.47433s) stopped
T02 >> 1463107180.59702396 Symmetrize density (0.00630s) started
T02 << 1463107180.59707904 Symmetrize density (0.00635s) stopped
T02 << 1463107183.72116899 Density initialize from wavefunctions (1131.93658s) stopped
T02 >> 1463107183.72181010 Hamiltonian (4384.11351s) started
T02 >> 1463107183.72185493 vbar (1.84934s) started
T02 << 1463107183.75503707 vbar (1.88252s) stopped
T02 >> 1463107183.75518298 XC 3D grid (2165.17492s) started
T02 >> 1463107184.24756694 van der Waals (2095.14837s) started
T02 >> 1463107184.35313797 semilocal (425.30600s) started
T02 << 1463107189.84762192 semilocal (430.80049s) stopped
T02 >> 1463107189.91717291 redistribute (209.12268s) started
T02 << 1463107190.80799794 redistribute (210.01350s) stopped
T02 >> 1463107190.80822802 libvdwxc nonlocal (1446.95519s) started
T02 << 1463107208.95229793 libvdwxc nonlocal (1465.09926s) stopped
T02 >> 1463107208.95235395 redistribute (210.01372s) started
T02 << 1463107210.71172905 redistribute (211.77310s) stopped
T02 << 1463107210.71318507 van der Waals (2121.61399s) stopped
T02 << 1463107211.12869191 XC 3D grid (2192.54843s) stopped
T02 >> 1463107211.12873411 Poisson (800.55818s) started
T02 << 1463107221.32073998 Poisson (810.75018s) stopped
T02 >> 1463107221.32083392 Hartree integrate/restrict (29.67331s) started
T02 << 1463107221.36354208 Hartree integrate/restrict (29.71601s) stopped
T02 >> 1463107221.36360598 Hartree integrate/restrict (29.71605s) started
T02 << 1463107221.72151208 Hartree integrate/restrict (30.07396s) stopped
T02 >> 1463107221.72160411 Atomic (805.35320s) started
T02 >> 1463107221.72622108 XC Correction (0.00302s) started
T02 << 1463107221.72624898 XC Correction (0.00305s) stopped
T02 << 1463107234.19820309 Atomic (817.82980s) stopped
T02 >> 1463107234.19845510 Communicate (581.45403s) started
T02 << 1463107243.39778709 Communicate (590.65336s) stopped
T02 << 1463107243.39783096 Hamiltonian (4443.78953s) stopped
T02 << 1463107243.39784598 LCAO WFS Initialize (5576.72840s) stopped
T02 << 1463107243.41104198 Initialization (10854.12111s) stopped
T02 >> 1463107243.44092488 SCF-cycle (51551.74606s) started
T02 >> 1463107243.44098592 LCAO eigensolver (28033.23617s) started
T02 >> 1463107243.44100094 Potential matrix (592.56551s) started
T02 << 1463107244.88847899 Potential matrix (594.01299s) stopped
T02 >> 1463107244.88858104 DistributedAtomicCorrection (322.32070s) started
T02 << 1463107245.76121306 DistributedAtomicCorrection (323.19333s) stopped
T02 >> 1463107245.76126599 Distribute overlap matrix (2901.06627s) started
T02 >> 1463107245.76131606 blocked summation (2136.16186s) started
T02 << 1463107251.69912410 blocked summation (2142.09967s) stopped
T02 >> 1463107251.70854092 Scalapack redistribute (760.93472s) started
T02 << 1463107252.96813202 Scalapack redistribute (762.19432s) stopped
T02 << 1463107252.96822691 Distribute overlap matrix (2908.27323s) stopped
T02 >> 1463107252.97243595 Blacs Orbital Layouts (23072.01125s) started
T02 >> 1463107252.98070598 General diagonalize (22942.96226s) started
T02 << 1463107311.19920301 General diagonalize (23001.18075s) stopped
T02 >> 1463107311.19925499 Redistribute coefs (1.96876s) started
T02 << 1463107311.20449805 Redistribute coefs (1.97400s) stopped
T02 >> 1463107311.20454597 Send coefs to domains (123.52378s) started
T02 << 1463107311.46533108 Send coefs to domains (123.78456s) stopped
T02 << 1463107311.46575093 Blacs Orbital Layouts (23130.50456s) stopped
T02 >> 1463107311.46578789 Calculate projections (1143.28607s) started
T02 << 1463107314.35350394 Calculate projections (1146.17379s) stopped
T02 << 1463107314.35388803 LCAO eigensolver (28104.14907s) stopped
T02 >> 1463107315.44626498 Density (6283.01269s) started
T02 >> 1463107315.44628191 Pseudo density (5189.12805s) started
T02 >> 1463107315.44919705 Calculate density matrix (4736.37410s) started
T02 << 1463107330.46117210 Calculate density matrix (4751.38608s) stopped
T02 >> 1463107330.46124911 Construct density (446.03666s) started
T02 << 1463107331.80702591 Construct density (447.38243s) stopped
T02 >> 1463107331.82376194 Symmetrize density (0.02762s) started
T02 << 1463107331.82382989 Symmetrize density (0.02768s) stopped
T02 << 1463107331.82611489 Pseudo density (5205.50788s) stopped
T02 >> 1463107331.82618093 Atomic density matrices (958.89521s) started
T02 << 1463107334.62367105 Atomic density matrices (961.69270s) stopped
T02 >> 1463107334.62372303 Multipole moments (4.02330s) started
T02 << 1463107334.63800812 Multipole moments (4.03758s) stopped
T02 >> 1463107334.63803291 Normalize (2.13028s) started
T02 << 1463107334.64420009 Normalize (2.13644s) stopped
T02 >> 1463107334.64428210 Mix (128.80945s) started
T02 << 1463107335.03414106 Mix (129.19931s) stopped
T02 << 1463107335.03419590 Density (6302.60062s) stopped
T02 >> 1463107335.03422689 Hamiltonian (16704.00639s) started
T02 >> 1463107335.03424191 vbar (8.04951s) started
T02 << 1463107335.05588889 vbar (8.07115s) stopped
T02 >> 1463107335.05600905 XC 3D grid (9250.41770s) started
T02 >> 1463107335.58822203 van der Waals (8948.98868s) started
T02 >> 1463107335.69420791 semilocal (1799.50278s) started
T02 << 1463107341.16705704 semilocal (1804.97563s) stopped
T02 >> 1463107341.23897290 redistribute (914.00814s) started
T02 << 1463107342.13271689 redistribute (914.90189s) stopped
T02 >> 1463107342.13287401 libvdwxc nonlocal (6176.52371s) started
T02 << 1463107360.67725706 libvdwxc nonlocal (6195.06809s) stopped
T02 >> 1463107360.67732501 redistribute (914.90193s) started
T02 << 1463107362.24758911 redistribute (916.47219s) stopped
T02 << 1463107362.24932599 van der Waals (8975.64978s) stopped
T02 << 1463107362.66548610 XC 3D grid (9278.02718s) stopped
T02 >> 1463107362.66553402 Poisson (1696.93165s) started
T02 << 1463107367.08365703 Poisson (1701.34978s) stopped
T02 >> 1463107367.08374906 Hartree integrate/restrict (126.31687s) started
T02 << 1463107367.12658310 Hartree integrate/restrict (126.35970s) stopped
T02 >> 1463107367.12663388 Hartree integrate/restrict (126.35974s) started
T02 << 1463107367.46132493 Hartree integrate/restrict (126.69443s) stopped
T02 >> 1463107367.46141505 Atomic (3209.52511s) started
T02 >> 1463107367.46488690 XC Correction (0.01219s) started
T02 << 1463107367.46491694 XC Correction (0.01222s) stopped
T02 << 1463107379.94141793 Atomic (3222.00512s) stopped
T02 >> 1463107379.94156504 Communicate (2412.67073s) started
T02 << 1463107389.00502205 Communicate (2421.73418s) stopped
T02 << 1463107389.00506306 Hamiltonian (16757.97723s) stopped
T02 >> 1463107389.00509095 LCAO eigensolver (28104.14909s) started
T02 >> 1463107389.00510502 Potential matrix (594.01305s) started
T02 << 1463107390.44703388 Potential matrix (595.45498s) stopped
T02 >> 1463107390.44712090 DistributedAtomicCorrection (323.19338s) started
T02 << 1463107391.30039907 DistributedAtomicCorrection (324.04665s) stopped
T02 >> 1463107391.30051589 Distribute overlap matrix (2908.27325s) started
T02 >> 1463107391.30054212 blocked summation (2142.09971s) started
T02 << 1463107397.23394799 blocked summation (2148.03311s) stopped
T02 >> 1463107397.24449611 Scalapack redistribute (762.19437s) started
T02 << 1463107398.69542408 Scalapack redistribute (763.64529s) stopped
T02 << 1463107398.69553089 Distribute overlap matrix (2915.66826s) stopped
T02 >> 1463107398.70007706 Blacs Orbital Layouts (23130.50458s) started
T02 >> 1463107398.70851493 General diagonalize (23001.18080s) started
T02 << 1463107455.49690604 General diagonalize (23057.96919s) stopped
T02 >> 1463107455.49695706 Redistribute coefs (1.97404s) started
T02 << 1463107455.50223708 Redistribute coefs (1.97932s) stopped
T02 >> 1463107455.50228405 Send coefs to domains (123.78462s) started
T02 << 1463107456.04226804 Send coefs to domains (124.32460s) stopped
T02 << 1463107456.04275489 Blacs Orbital Layouts (23187.84726s) stopped
T02 >> 1463107456.04279590 Calculate projections (1146.17384s) started
T02 << 1463107458.95519400 Calculate projections (1149.08624s) stopped
T02 << 1463107458.95559311 LCAO eigensolver (28174.09959s) stopped
T02 >> 1463107460.06079412 Density (6302.60064s) started
T02 >> 1463107460.06081009 Pseudo density (5205.50794s) started
T02 >> 1463107460.06358004 Calculate density matrix (4751.38613s) started
T02 << 1463107474.59490705 Calculate density matrix (4765.91745s) stopped
T02 >> 1463107474.59498692 Construct density (447.38250s) started
T02 << 1463107475.94535804 Construct density (448.73287s) stopped
T02 >> 1463107475.96002293 Symmetrize density (0.02770s) started
T02 << 1463107475.96007991 Symmetrize density (0.02776s) stopped
T02 << 1463107475.96205306 Pseudo density (5221.40918s) stopped
T02 >> 1463107475.96210790 Atomic density matrices (961.69273s) started
T02 << 1463107478.89675498 Atomic density matrices (964.62738s) stopped
T02 >> 1463107478.89680290 Multipole moments (4.03760s) started
T02 << 1463107478.91098189 Multipole moments (4.05178s) stopped
T02 >> 1463107478.91100597 Normalize (2.13651s) started
T02 << 1463107478.91678905 Normalize (2.14229s) stopped
T02 >> 1463107478.91685390 Mix (129.19936s) started
T02 << 1463107479.31623006 Mix (129.59874s) stopped
T02 << 1463107479.31629896 Density (6321.85614s) stopped
T02 >> 1463107479.31632996 Hamiltonian (16757.97724s) started
T02 >> 1463107479.31634688 vbar (8.07122s) started
T02 << 1463107479.34283304 vbar (8.09770s) stopped
T02 >> 1463107479.34298491 XC 3D grid (9278.02721s) started
T02 >> 1463107479.80936003 van der Waals (8975.64984s) started
T02 >> 1463107479.91441607 semilocal (1804.97569s) started
T02 << 1463107485.37814999 semilocal (1810.43942s) stopped
T02 >> 1463107485.44854403 redistribute (916.47224s) started
T02 << 1463107486.35378408 redistribute (917.37748s) stopped
T02 >> 1463107486.35394001 libvdwxc nonlocal (6195.06815s) started
T02 << 1463107505.30677295 libvdwxc nonlocal (6214.02098s) stopped
T02 >> 1463107505.30683208 redistribute (917.37752s) started
T02 << 1463107506.89394593 redistribute (918.96464s) stopped
T02 << 1463107506.89516807 van der Waals (9002.73565s) stopped
T02 << 1463107507.31289291 XC 3D grid (9305.99712s) stopped
T02 >> 1463107507.31294394 Poisson (1701.34984s) started
T02 << 1463107511.77150393 Poisson (1705.80840s) stopped
T02 >> 1463107511.77158308 Hartree integrate/restrict (126.69447s) started
T02 << 1463107511.81757689 Hartree integrate/restrict (126.74046s) stopped
T02 >> 1463107511.81762910 Hartree integrate/restrict (126.74049s) started
T02 << 1463107512.15340900 Hartree integrate/restrict (127.07627s) stopped
T02 >> 1463107512.15350008 Atomic (3222.00515s) started
T02 >> 1463107512.15685010 XC Correction (0.01224s) started
T02 << 1463107512.15688109 XC Correction (0.01227s) stopped
T02 << 1463107524.63974595 Atomic (3234.49139s) stopped
T02 >> 1463107524.63988495 Communicate (2421.73421s) started
T02 << 1463107533.70961189 Communicate (2430.80394s) stopped
T02 << 1463107533.70965099 Hamiltonian (16812.37056s) stopped
T02 >> 1463107533.70967603 LCAO eigensolver (28174.09962s) started
T02 >> 1463107533.70969009 Potential matrix (595.45503s) started
T02 << 1463107535.14650893 Potential matrix (596.89185s) stopped
T02 >> 1463107535.14659500 DistributedAtomicCorrection (324.04670s) started
T02 << 1463107535.98751998 DistributedAtomicCorrection (324.88762s) stopped
T02 >> 1463107535.98762393 Distribute overlap matrix (2915.66828s) started
T02 >> 1463107535.98765397 blocked summation (2148.03315s) started
T02 << 1463107541.94718409 blocked summation (2153.99268s) stopped
T02 >> 1463107541.95600390 Scalapack redistribute (763.64536s) started
T02 << 1463107543.31883407 Scalapack redistribute (765.00819s) stopped
T02 << 1463107543.31893992 Distribute overlap matrix (2922.99959s) stopped
T02 >> 1463107543.32288694 Blacs Orbital Layouts (23187.84728s) started
T02 >> 1463107543.33106899 General diagonalize (23057.96923s) started
T02 << 1463107600.49581599 General diagonalize (23115.13398s) stopped
T02 >> 1463107600.49586105 Redistribute coefs (1.97935s) started
T02 << 1463107600.50110602 Redistribute coefs (1.98460s) stopped
T02 >> 1463107600.50114489 Send coefs to domains (124.32466s) started
T02 << 1463107600.88624310 Send coefs to domains (124.70976s) stopped
T02 << 1463107600.88670897 Blacs Orbital Layouts (23245.41110s) stopped
T02 >> 1463107600.88674402 Calculate projections (1149.08629s) started
T02 << 1463107603.80082798 Calculate projections (1152.00037s) stopped
T02 << 1463107603.80103397 LCAO eigensolver (28244.19098s) stopped
T02 >> 1463107604.90728807 Density (6321.85616s) started
T02 >> 1463107604.90730309 Pseudo density (5221.40922s) started
T02 >> 1463107604.91040111 Calculate density matrix (4765.91751s) started
T02 << 1463107619.01890802 Calculate density matrix (4780.02602s) stopped
T02 >> 1463107619.01896000 Construct density (448.73292s) started
T02 << 1463107620.36425495 Construct density (450.07822s) stopped
T02 >> 1463107620.37991691 Symmetrize density (0.02778s) started
T02 << 1463107620.37997103 Symmetrize density (0.02783s) stopped
T02 << 1463107620.38192201 Pseudo density (5236.88384s) stopped
T02 >> 1463107620.38197494 Atomic density matrices (964.62740s) started
T02 << 1463107623.24175692 Atomic density matrices (967.48718s) stopped
T02 >> 1463107623.24180388 Multipole moments (4.05180s) started
T02 << 1463107623.25636411 Multipole moments (4.06636s) stopped
T02 >> 1463107623.25638795 Normalize (2.14234s) started
T02 << 1463107623.26220107 Normalize (2.14816s) stopped
T02 >> 1463107623.26229191 Mix (129.59881s) started
T02 << 1463107623.75294304 Mix (130.08946s) stopped
T02 << 1463107623.75299692 Density (6340.70186s) stopped
T02 >> 1463107623.75302410 Hamiltonian (16812.37057s) started
T02 >> 1463107623.75303793 vbar (8.09779s) started
T02 << 1463107623.77244592 vbar (8.11720s) stopped
T02 >> 1463107623.77256107 XC 3D grid (9305.99716s) started
T02 >> 1463107624.28273201 van der Waals (9002.73569s) started
T02 >> 1463107624.38547301 semilocal (1810.43948s) started
T02 << 1463107629.82154799 semilocal (1815.87555s) stopped
T02 >> 1463107629.89266801 redistribute (918.96471s) started
T02 << 1463107630.84490895 redistribute (919.91695s) stopped
T02 >> 1463107630.84502292 libvdwxc nonlocal (6214.02102s) started
T02 << 1463107649.48830509 libvdwxc nonlocal (6232.66430s) stopped
T02 >> 1463107649.48838496 redistribute (919.91699s) started
T02 << 1463107651.65545011 redistribute (922.08405s) stopped
T02 << 1463107651.65665102 van der Waals (9030.10961s) stopped
T02 << 1463107652.08773398 XC 3D grid (9334.31233s) stopped
T02 >> 1463107652.08777404 Poisson (1705.80846s) started
T02 << 1463107656.55854988 Poisson (1710.27924s) stopped
T02 >> 1463107656.55861402 Hartree integrate/restrict (127.07632s) started
T02 << 1463107656.59496999 Hartree integrate/restrict (127.11267s) stopped
T02 >> 1463107656.59509802 Hartree integrate/restrict (127.11276s) started
T02 << 1463107656.98309898 Hartree integrate/restrict (127.50076s) stopped
T02 >> 1463107656.98317194 Atomic (3234.49142s) started
T02 >> 1463107656.98595595 XC Correction (0.01228s) started
T02 << 1463107656.98597789 XC Correction (0.01230s) stopped
T02 << 1463107669.32729411 Atomic (3246.83554s) stopped
T02 >> 1463107669.32741094 Communicate (2430.80396s) started
T02 << 1463107678.38944697 Communicate (2439.86600s) stopped
T02 << 1463107678.38947892 Hamiltonian (16867.00703s) stopped
T02 >> 1463107678.38950205 LCAO eigensolver (28244.19099s) started
T02 >> 1463107678.38951397 Potential matrix (596.89190s) started
T02 << 1463107679.83524394 Potential matrix (598.33763s) stopped
T02 >> 1463107679.83532691 DistributedAtomicCorrection (324.88766s) started
T02 << 1463107680.67289305 DistributedAtomicCorrection (325.72523s) stopped
T02 >> 1463107680.67298698 Distribute overlap matrix (2922.99960s) started
T02 >> 1463107680.67301011 blocked summation (2153.99272s) started
T02 << 1463107686.64616704 blocked summation (2159.96587s) stopped
T02 >> 1463107686.65630794 Scalapack redistribute (765.00824s) started
T02 << 1463107688.03823805 Scalapack redistribute (766.39017s) stopped
T02 << 1463107688.03830504 Distribute overlap matrix (2930.36492s) stopped
T02 >> 1463107688.04271007 Blacs Orbital Layouts (23245.41112s) started
T02 >> 1463107688.05113792 General diagonalize (23115.13401s) started
T02 << 1463107745.86632299 General diagonalize (23172.94920s) stopped
T02 >> 1463107745.86637497 Redistribute coefs (1.98463s) started
T02 << 1463107745.87174201 Redistribute coefs (1.99000s) stopped
T02 >> 1463107745.87178993 Send coefs to domains (124.70980s) started
T02 << 1463107746.22546506 Send coefs to domains (125.06348s) stopped
T02 << 1463107746.22583795 Blacs Orbital Layouts (23303.59425s) stopped
T02 >> 1463107746.22587705 Calculate projections (1152.00042s) started
T02 << 1463107749.13497210 Calculate projections (1154.90951s) stopped
T02 << 1463107749.13515210 LCAO eigensolver (28314.93664s) stopped
T02 >> 1463107750.21582389 Density (6340.70188s) started
T02 >> 1463107750.21583891 Pseudo density (5236.88388s) started
T02 >> 1463107750.21858311 Calculate density matrix (4780.02606s) started
T02 << 1463107764.36131811 Calculate density matrix (4794.16879s) stopped
T02 >> 1463107764.36137104 Construct density (450.07827s) started
T02 << 1463107765.70717692 Construct density (451.42407s) stopped
T02 >> 1463107765.72152090 Symmetrize density (0.02785s) started
T02 << 1463107765.72158098 Symmetrize density (0.02791s) stopped
T02 << 1463107765.72354889 Pseudo density (5252.39159s) stopped
T02 >> 1463107765.72360396 Atomic density matrices (967.48721s) started
T02 << 1463107768.65398097 Atomic density matrices (970.41759s) stopped
T02 >> 1463107768.65402794 Multipole moments (4.06637s) started
T02 << 1463107768.66893792 Multipole moments (4.08128s) stopped
T02 >> 1463107768.66896200 Normalize (2.14823s) started
T02 << 1463107768.67478704 Normalize (2.15405s) stopped
T02 >> 1463107768.67486191 Mix (130.08951s) started
T02 << 1463107769.10798907 Mix (130.52264s) stopped
T02 << 1463107769.10803509 Density (6359.59409s) stopped
T02 >> 1463107769.10805798 Hamiltonian (16867.00704s) started
T02 >> 1463107769.10807204 vbar (8.11727s) started
T02 << 1463107769.13551807 vbar (8.14471s) stopped
T02 >> 1463107769.13560104 XC 3D grid (9334.31236s) started
T02 >> 1463107769.60843110 van der Waals (9030.10964s) started
T02 >> 1463107769.71253300 semilocal (1815.87565s) started
T02 << 1463107775.07476807 semilocal (1821.23788s) stopped
T02 >> 1463107775.14652395 redistribute (922.08409s) started
T02 << 1463107776.15687299 redistribute (923.09444s) stopped
T02 >> 1463107776.15698600 libvdwxc nonlocal (6232.66435s) started
T02 << 1463107794.47656894 libvdwxc nonlocal (6250.98394s) stopped
T02 >> 1463107794.47666097 redistribute (923.09447s) started
T02 << 1463107796.26500797 redistribute (924.88282s) stopped
T02 << 1463107796.26622891 van der Waals (9056.76744s) stopped
T02 << 1463107796.68903089 XC 3D grid (9361.86579s) stopped
T02 >> 1463107796.68907309 Poisson (1710.27928s) started
T02 << 1463107801.07599211 Poisson (1714.66620s) stopped
T02 >> 1463107801.07610202 Hartree integrate/restrict (127.50079s) started
T02 << 1463107801.11106110 Hartree integrate/restrict (127.53575s) stopped
T02 >> 1463107801.11120796 Hartree integrate/restrict (127.53585s) started
T02 << 1463107801.44501591 Hartree integrate/restrict (127.86966s) stopped
T02 >> 1463107801.44511890 Atomic (3246.83556s) started
T02 >> 1463107801.44841695 XC Correction (0.01232s) started
T02 << 1463107801.44844890 XC Correction (0.01235s) stopped
T02 << 1463107813.35398006 Atomic (3258.74442s) stopped
T02 >> 1463107813.35409498 Communicate (2439.86602s) started
T02 << 1463107822.22160697 Communicate (2448.73353s) stopped
T02 << 1463107822.22163701 Hamiltonian (16920.12062s) stopped
T02 >> 1463107822.22165895 LCAO eigensolver (28314.93666s) started
T02 >> 1463107822.22167206 Potential matrix (598.33768s) started
T02 << 1463107823.66445994 Potential matrix (599.78046s) stopped
T02 >> 1463107823.66454411 DistributedAtomicCorrection (325.72527s) started
T02 << 1463107824.50260806 DistributedAtomicCorrection (326.56333s) stopped
T02 >> 1463107824.50270295 Distribute overlap matrix (2930.36493s) started
T02 >> 1463107824.50272489 blocked summation (2159.96590s) started
T02 << 1463107830.39208603 blocked summation (2165.85527s) stopped
T02 >> 1463107830.40137291 Scalapack redistribute (766.39021s) started
T02 << 1463107831.84226298 Scalapack redistribute (767.83110s) stopped
T02 << 1463107831.84232998 Distribute overlap matrix (2937.70456s) stopped
T02 >> 1463107831.84695411 Blacs Orbital Layouts (23303.59427s) started
T02 >> 1463107831.85530090 General diagonalize (23172.94924s) started
T02 << 1463107887.44542408 General diagonalize (23228.53936s) stopped
T02 >> 1463107887.44547606 Redistribute coefs (1.99003s) started
T02 << 1463107887.45106506 Redistribute coefs (1.99562s) stopped
T02 >> 1463107887.45111895 Send coefs to domains (125.06352s) started
T02 << 1463107887.57385111 Send coefs to domains (125.18626s) stopped
T02 << 1463107887.57434702 Blacs Orbital Layouts (23359.32166s) stopped
T02 >> 1463107887.57438898 Calculate projections (1154.90956s) started
T02 << 1463107890.46846294 Calculate projections (1157.80364s) stopped
T02 << 1463107890.46885705 LCAO eigensolver (28383.18386s) stopped
T02 << 1463107891.59319305 SCF-cycle (52199.89833s) stopped
T02 >> 1463107896.13168311 Force calculation (6725.23392s) started
T02 >> 1463107896.13174105 LCAO forces (5426.03964s) started
T02 >> 1463107896.13209605 Initial (0.00180s) started
T02 << 1463107896.13210702 Initial (0.00181s) stopped
T02 >> 1463107896.13911700 Get density matrix (2895.72708s) started
T02 << 1463107905.34018612 Get density matrix (2904.92815s) stopped
T02 >> 1463107905.34025598 Potential (759.58470s) started
T02 << 1463107915.11230397 Potential (769.35675s) stopped
T02 >> 1463107915.11237597 Get density matrix (2904.92820s) started
T02 << 1463107944.09397006 Get density matrix (2933.90980s) stopped
T02 >> 1463107944.09405088 Prepare TCI loop (202.89172s) started
T02 >> 1463107944.09463310 Get neighbors (168.59323s) started
T02 << 1463107946.39941096 Get neighbors (170.89801s) stopped
T02 >> 1463107946.39984012 broadcast dH (34.20590s) started
T02 << 1463107946.96679091 broadcast dH (34.77285s) stopped
T02 << 1463107946.96684098 Prepare TCI loop (205.76451s) stopped
T02 >> 1463107946.96686196 Not so complicated loop (502.57193s) started
T02 << 1463107953.76645994 Not so complicated loop (509.37153s) stopped
T02 >> 1463107953.92007399 Complicated loop (1053.25560s) started
T02 << 1463107967.90869999 Complicated loop (1067.24423s) stopped
T02 >> 1463107967.91897297 Wait for sum (0.00852s) started
T02 << 1463107967.91906905 Wait for sum (0.00862s) stopped
T02 << 1463107967.91908407 LCAO forces (5497.82698s) stopped
T02 << 1463107983.59185195 Force calculation (6812.69409s) stopped
T02 >> 1463107983.61172104 Initialization (10854.12113s) started
T02 << 1463107983.61194611 Initialization (10854.12135s) stopped
T02 >> 1463107983.61221409 Initialization (10854.12137s) started
T02 << 1463107983.61235189 Initialization (10854.12151s) stopped
T02 >> 1463107983.61248803 Initialization (10854.12153s) started
T02 << 1463107983.61262608 Initialization (10854.12166s) stopped
T02 >> 1463108003.97248006 Initialization (10854.12168s) started
T02 >> 1463108004.05514407 Basic WFS set positions (10.40823s) started
T02 >> 1463108004.05516791 Redistribute (0.02786s) started
T02 << 1463108004.05530095 Redistribute (0.02799s) stopped
T02 << 1463108004.21500897 Basic WFS set positions (10.56810s) stopped
T02 >> 1463108004.21504092 Basis functions set positions (174.76694s) started
T02 << 1463108006.52509403 Basis functions set positions (177.07700s) stopped
T02 >> 1463108006.52950811 TCI: Calculate S, T, P (1619.20727s) started
T02 << 1463108029.06457901 TCI: Calculate S, T, P (1641.74234s) stopped
T02 >> 1463108029.06471992 blocked summation (2916.52622s) started
T02 << 1463108075.15037298 blocked summation (2962.61187s) stopped
T02 >> 1463108075.15974903 Scalapack redistribute (398.17013s) started
T02 << 1463108080.60292196 Scalapack redistribute (403.61330s) stopped
T02 >> 1463108080.60396600 blocked summation (2962.61192s) started
T02 << 1463108081.47016191 blocked summation (2963.47811s) stopped
T02 >> 1463108081.47987795 Scalapack redistribute (403.61337s) started
T02 << 1463108081.95770502 Scalapack redistribute (404.09120s) stopped
T02 >> 1463108081.96003103 Redistribute (0.11534s) started
T02 << 1463108081.96087694 Redistribute (0.11619s) stopped
T02 >> 1463108083.86147404 Redistribute (0.11620s) started
T02 << 1463108083.86221910 Redistribute (0.11695s) stopped
T02 >> 1463108083.88278890 LCAO WFS Initialize (5576.72841s) started
T02 >> 1463108083.88283706 Density initialize from wavefunctions (1131.93669s) started
T02 >> 1463108083.88720489 Calculate density matrix (777.38687s) started
T02 << 1463108093.74778700 Calculate density matrix (787.24745s) stopped
T02 >> 1463108093.74785089 Construct density (104.47438s) started
T02 << 1463108095.10012507 Construct density (105.82666s) stopped
T02 >> 1463108095.11630797 Symmetrize density (0.00637s) started
T02 << 1463108095.11637592 Symmetrize density (0.00644s) stopped
T02 << 1463108098.36757112 Density initialize from wavefunctions (1146.42143s) stopped
T02 >> 1463108098.36795807 Hamiltonian (4443.78955s) started
T02 >> 1463108098.36797905 vbar (1.88260s) started
T02 << 1463108098.39394307 vbar (1.90857s) stopped
T02 >> 1463108098.39405608 XC 3D grid (2192.54846s) started
T02 >> 1463108098.93965411 van der Waals (2121.61405s) started
T02 >> 1463108099.05011797 semilocal (430.80055s) started
T02 << 1463108104.53319812 semilocal (436.28363s) stopped
T02 >> 1463108104.60364008 redistribute (211.77315s) started
T02 << 1463108105.49304295 redistribute (212.66255s) stopped
T02 >> 1463108105.49309611 libvdwxc nonlocal (1465.09931s) started
T02 << 1463108124.05280399 libvdwxc nonlocal (1483.65902s) stopped
T02 >> 1463108124.05287695 redistribute (212.66259s) started
T02 << 1463108125.61370301 redistribute (214.22342s) stopped
T02 << 1463108125.61534309 van der Waals (2148.28974s) stopped
T02 << 1463108126.02531409 XC 3D grid (2220.17972s) stopped
T02 >> 1463108126.02536511 Poisson (810.75026s) started
T02 << 1463108135.59725595 Poisson (820.32215s) stopped
T02 >> 1463108135.59739399 Hartree integrate/restrict (30.07400s) started
T02 << 1463108135.64125204 Hartree integrate/restrict (30.11786s) stopped
T02 >> 1463108135.64130211 Hartree integrate/restrict (30.11789s) started
T02 << 1463108136.01977110 Hartree integrate/restrict (30.49636s) stopped
T02 >> 1463108136.01985908 Atomic (817.82983s) started
T02 >> 1463108136.02464008 XC Correction (0.00306s) started
T02 << 1463108136.02467394 XC Correction (0.00310s) stopped
T02 << 1463108148.74003410 Atomic (830.55000s) stopped
T02 >> 1463108148.74028802 Communicate (590.65339s) started
T02 << 1463108158.55644011 Communicate (600.46954s) stopped
T02 << 1463108158.55647206 Hamiltonian (4503.97806s) stopped
T02 << 1463108158.55648589 LCAO WFS Initialize (5651.40211s) stopped
T02 << 1463108158.56945801 Initialization (11008.71866s) stopped
T02 >> 1463108158.59953594 SCF-cycle (52199.89835s) started
T02 >> 1463108158.59959793 LCAO eigensolver (28383.18388s) started
T02 >> 1463108158.59961104 Potential matrix (599.78051s) started
T02 << 1463108160.04803896 Potential matrix (601.22894s) stopped
T02 >> 1463108160.04814005 DistributedAtomicCorrection (326.56337s) started
T02 << 1463108160.87332797 DistributedAtomicCorrection (327.38856s) stopped
T02 >> 1463108160.87338305 Distribute overlap matrix (2937.70457s) started
T02 >> 1463108160.87343311 blocked summation (2165.85530s) started
T02 << 1463108166.89678693 blocked summation (2171.87865s) stopped
T02 >> 1463108166.90655994 Scalapack redistribute (767.83114s) started
T02 << 1463108168.23492002 Scalapack redistribute (769.15950s) stopped
T02 << 1463108168.23499489 Distribute overlap matrix (2945.06619s) stopped
T02 >> 1463108168.23971605 Blacs Orbital Layouts (23359.32168s) started
T02 >> 1463108168.24796295 General diagonalize (23228.53940s) started
T02 << 1463108227.07133102 General diagonalize (23287.36277s) stopped
T02 >> 1463108227.07137489 Redistribute coefs (1.99567s) started
T02 << 1463108227.07644510 Redistribute coefs (2.00074s) stopped
T02 >> 1463108227.07648492 Send coefs to domains (125.18635s) started
T02 << 1463108227.19067097 Send coefs to domains (125.30053s) stopped
T02 << 1463108227.19131494 Blacs Orbital Layouts (23418.27328s) stopped
T02 >> 1463108227.19134498 Calculate projections (1157.80370s) started
T02 << 1463108230.09961510 Calculate projections (1160.71197s) stopped
T02 << 1463108230.10003400 LCAO eigensolver (28454.68432s) stopped
T02 >> 1463108231.19911790 Density (6359.59410s) started
T02 >> 1463108231.19913292 Pseudo density (5252.39164s) started
T02 >> 1463108231.20187402 Calculate density matrix (4794.16883s) started
T02 << 1463108245.36071205 Calculate density matrix (4808.32767s) stopped
T02 >> 1463108245.36083794 Construct density (451.42413s) started
T02 << 1463108246.70628905 Construct density (452.76958s) stopped
T02 >> 1463108246.72263408 Symmetrize density (0.02793s) started
T02 << 1463108246.72269106 Symmetrize density (0.02798s) stopped
T02 << 1463108246.72503090 Pseudo density (5267.91753s) stopped
T02 >> 1463108246.72508597 Atomic density matrices (970.41761s) started
T02 << 1463108249.55002093 Atomic density matrices (973.24255s) stopped
T02 >> 1463108249.55007005 Multipole moments (4.08130s) started
T02 << 1463108249.56532097 Multipole moments (4.09655s) stopped
T02 >> 1463108249.56534505 Normalize (2.15411s) started
T02 << 1463108249.57180810 Normalize (2.16057s) stopped
T02 >> 1463108249.57185197 Mix (130.52268s) started
T02 << 1463108249.91220498 Mix (130.86303s) stopped
T02 << 1463108249.91223502 Density (6378.30722s) stopped
T02 >> 1463108249.91225791 Hamiltonian (16920.12063s) started
T02 >> 1463108249.91227198 vbar (8.14475s) started
T02 << 1463108249.93614793 vbar (8.16863s) stopped
T02 >> 1463108249.93624902 XC 3D grid (9361.86583s) started
T02 >> 1463108250.38831091 van der Waals (9056.76747s) started
T02 >> 1463108250.48990107 semilocal (1821.23805s) started
T02 << 1463108255.95054889 semilocal (1826.69869s) stopped
T02 >> 1463108256.01921296 redistribute (924.88288s) started
T02 << 1463108256.96406698 redistribute (925.82774s) stopped
T02 >> 1463108256.96417594 libvdwxc nonlocal (6250.98399s) started
T02 << 1463108275.49766898 libvdwxc nonlocal (6269.51748s) stopped
T02 >> 1463108275.49774003 redistribute (925.82777s) started
T02 << 1463108277.45487905 redistribute (927.78491s) stopped
T02 << 1463108277.45655394 van der Waals (9083.83571s) stopped
T02 << 1463108277.86992097 XC 3D grid (9389.79950s) stopped
T02 >> 1463108277.86996293 Poisson (1714.66629s) started
T02 << 1463108282.26924300 Poisson (1719.06557s) stopped
T02 >> 1463108282.26932311 Hartree integrate/restrict (127.86970s) started
T02 << 1463108282.30562997 Hartree integrate/restrict (127.90601s) stopped
T02 >> 1463108282.30569410 Hartree integrate/restrict (127.90605s) started
T02 << 1463108282.66011691 Hartree integrate/restrict (128.26047s) stopped
T02 >> 1463108282.66019607 Atomic (3258.74445s) started
T02 >> 1463108282.66323590 XC Correction (0.01236s) started
T02 << 1463108282.66325402 XC Correction (0.01238s) stopped
T02 << 1463108295.39732003 Atomic (3271.48157s) stopped
T02 >> 1463108295.39744711 Communicate (2448.73355s) started
T02 << 1463108305.38677311 Communicate (2458.72288s) stopped
T02 << 1463108305.38681293 Hamiltonian (16975.59519s) stopped
T02 >> 1463108305.38683796 LCAO eigensolver (28454.68433s) started
T02 >> 1463108305.38685107 Potential matrix (601.22900s) started
T02 << 1463108306.83106399 Potential matrix (602.67321s) stopped
T02 >> 1463108306.83113194 DistributedAtomicCorrection (327.38860s) started
T02 << 1463108307.65196300 DistributedAtomicCorrection (328.20944s) stopped
T02 >> 1463108307.65206409 Distribute overlap matrix (2945.06620s) started
T02 >> 1463108307.65208793 blocked summation (2171.87869s) started
T02 << 1463108313.72216010 blocked summation (2177.94876s) stopped
T02 >> 1463108313.73147106 Scalapack redistribute (769.15955s) started
T02 << 1463108315.06964803 Scalapack redistribute (770.49773s) stopped
T02 << 1463108315.06973290 Distribute overlap matrix (2952.48387s) stopped
T02 >> 1463108315.07436609 Blacs Orbital Layouts (23418.27330s) started
T02 >> 1463108315.08260894 General diagonalize (23287.36281s) started
T02 << 1463108370.12774706 General diagonalize (23342.40794s) stopped
T02 >> 1463108370.12779093 Redistribute coefs (2.00077s) started
T02 << 1463108370.13242602 Redistribute coefs (2.00540s) stopped
T02 >> 1463108370.13246608 Send coefs to domains (125.30062s) started
T02 << 1463108370.27401805 Send coefs to domains (125.44217s) stopped
T02 << 1463108370.27440190 Blacs Orbital Layouts (23473.47334s) stopped
T02 >> 1463108370.27444506 Calculate projections (1160.71202s) started
T02 << 1463108373.18243599 Calculate projections (1163.62001s) stopped
T02 << 1463108373.18277907 LCAO eigensolver (28522.48028s) stopped
T02 >> 1463108374.28295803 Density (6378.30723s) started
T02 >> 1463108374.28297305 Pseudo density (5267.91758s) started
T02 >> 1463108374.28562593 Calculate density matrix (4808.32776s) started
T02 << 1463108388.48064494 Calculate density matrix (4822.52278s) stopped
T02 >> 1463108388.48070312 Construct density (452.76965s) started
T02 << 1463108389.82872701 Construct density (454.11768s) stopped
T02 >> 1463108389.84521604 Symmetrize density (0.02800s) started
T02 << 1463108389.84526992 Symmetrize density (0.02805s) stopped
T02 << 1463108389.84756994 Pseudo density (5283.48218s) stopped
T02 >> 1463108389.84762907 Atomic density matrices (973.24257s) started
T02 << 1463108392.66268110 Atomic density matrices (976.05762s) stopped
T02 >> 1463108392.66272902 Multipole moments (4.09657s) started
T02 << 1463108392.67932200 Multipole moments (4.11316s) stopped
T02 >> 1463108392.67934489 Normalize (2.16061s) started
T02 << 1463108392.68585110 Normalize (2.16711s) stopped
T02 >> 1463108392.68589091 Mix (130.86306s) started
T02 << 1463108393.11154699 Mix (131.28872s) stopped
T02 << 1463108393.11159205 Density (6397.13586s) stopped
T02 >> 1463108393.11161494 Hamiltonian (16975.59520s) started
T02 >> 1463108393.11163306 vbar (8.16868s) started
T02 << 1463108393.13109398 vbar (8.18814s) stopped
T02 >> 1463108393.13117790 XC 3D grid (9389.79953s) started
T02 >> 1463108393.61506104 van der Waals (9083.83577s) started
T02 >> 1463108393.71995306 semilocal (1826.69880s) started
T02 << 1463108399.14328098 semilocal (1832.12212s) stopped
T02 >> 1463108399.21292496 redistribute (927.78500s) started
T02 << 1463108400.13350391 redistribute (928.70558s) stopped
T02 >> 1463108400.13361502 libvdwxc nonlocal (6269.51753s) started
T02 << 1463108418.46029806 libvdwxc nonlocal (6287.84422s) stopped
T02 >> 1463108418.46037006 redistribute (928.70561s) started
T02 << 1463108420.30365300 redistribute (930.54889s) stopped
T02 << 1463108420.30547404 van der Waals (9110.52618s) stopped
T02 << 1463108420.71258402 XC 3D grid (9417.38094s) stopped
T02 >> 1463108420.71263289 Poisson (1719.06563s) started
T02 << 1463108426.50504088 Poisson (1724.85804s) stopped
T02 >> 1463108426.50512910 Hartree integrate/restrict (128.26050s) started
T02 << 1463108426.54160905 Hartree integrate/restrict (128.29698s) stopped
T02 >> 1463108426.54175091 Hartree integrate/restrict (128.29708s) started
T02 << 1463108426.87830591 Hartree integrate/restrict (128.63363s) stopped
T02 >> 1463108426.87837911 Atomic (3271.48160s) started
T02 >> 1463108426.88109708 XC Correction (0.01239s) started
T02 << 1463108426.88111806 XC Correction (0.01242s) stopped
T02 << 1463108439.63047099 Atomic (3284.23369s) stopped
T02 >> 1463108439.63059306 Communicate (2458.72291s) started
T02 << 1463108449.71902108 Communicate (2468.81133s) stopped
T02 << 1463108449.71905994 Hamiltonian (17032.20265s) stopped
T02 >> 1463108449.71908593 LCAO eigensolver (28522.48029s) started
T02 >> 1463108449.71909809 Potential matrix (602.67325s) started
T02 << 1463108451.16345000 Potential matrix (604.11760s) stopped
T02 >> 1463108451.16351891 DistributedAtomicCorrection (328.20947s) started
T02 << 1463108451.99249697 DistributedAtomicCorrection (329.03845s) stopped
T02 >> 1463108451.99259305 Distribute overlap matrix (2952.48388s) started
T02 >> 1463108451.99261594 blocked summation (2177.94879s) started
T02 << 1463108458.07279992 blocked summation (2184.02898s) stopped
T02 >> 1463108458.08248591 Scalapack redistribute (770.49778s) started
T02 << 1463108459.29317689 Scalapack redistribute (771.70847s) stopped
T02 << 1463108459.29327607 Distribute overlap matrix (2959.78456s) stopped
T02 >> 1463108459.29775500 Blacs Orbital Layouts (23473.47335s) started
T02 >> 1463108459.30585694 General diagonalize (23342.40798s) started
T02 << 1463108516.14759994 General diagonalize (23399.24972s) stopped
T02 >> 1463108516.14764500 Redistribute coefs (2.00543s) started
T02 << 1463108516.15239000 Redistribute coefs (2.01018s) stopped
T02 >> 1463108516.15245008 Send coefs to domains (125.44220s) started
T02 << 1463108516.26003504 Send coefs to domains (125.54979s) stopped
T02 << 1463108516.26045704 Blacs Orbital Layouts (23530.43606s) stopped
T02 >> 1463108516.26052999 Calculate projections (1163.62006s) started
T02 << 1463108519.17050099 Calculate projections (1166.53004s) stopped
T02 << 1463108519.17084408 LCAO eigensolver (28591.93205s) stopped
T02 >> 1463108520.26955009 Density (6397.13588s) started
T02 >> 1463108520.26956391 Pseudo density (5283.48222s) started
T02 >> 1463108520.27241898 Calculate density matrix (4822.52282s) started
T02 << 1463108534.42713094 Calculate density matrix (4836.67753s) stopped
T02 >> 1463108534.42722511 Construct density (454.11773s) started
T02 << 1463108535.77921700 Construct density (455.46972s) stopped
T02 >> 1463108535.79575491 Symmetrize density (0.02807s) started
T02 << 1463108535.79580998 Symmetrize density (0.02813s) stopped
T02 << 1463108535.79811311 Pseudo density (5299.01077s) stopped
T02 >> 1463108535.79816699 Atomic density matrices (976.05765s) started
T02 << 1463108538.71897006 Atomic density matrices (978.97845s) stopped
T02 >> 1463108538.71901798 Multipole moments (4.11318s) started
T02 << 1463108538.73330092 Multipole moments (4.12746s) stopped
T02 >> 1463108538.73332500 Normalize (2.16714s) started
T02 << 1463108538.74084902 Normalize (2.17466s) stopped
T02 >> 1463108538.74089408 Mix (131.28876s) started
T02 << 1463108539.14058208 Mix (131.68845s) stopped
T02 << 1463108539.14063001 Density (6416.00696s) stopped
T02 >> 1463108539.14065409 Hamiltonian (17032.20266s) started
T02 >> 1463108539.14066792 vbar (8.18820s) started
T02 << 1463108539.16273093 vbar (8.21026s) stopped
T02 >> 1463108539.16285110 XC 3D grid (9417.38097s) started
T02 >> 1463108539.62999105 van der Waals (9110.52628s) started
T02 >> 1463108539.73473811 semilocal (1832.12220s) started
T02 << 1463108545.09021997 semilocal (1837.47768s) stopped
T02 >> 1463108545.15833998 redistribute (930.54893s) started
T02 << 1463108546.17101002 redistribute (931.56160s) stopped
T02 >> 1463108546.17111707 libvdwxc nonlocal (6287.84427s) started
T02 << 1463108564.59275389 libvdwxc nonlocal (6306.26591s) stopped
T02 >> 1463108564.59282494 redistribute (931.56164s) started
T02 << 1463108566.63855600 redistribute (933.60737s) stopped
T02 << 1463108566.63987803 van der Waals (9137.53617s) stopped
T02 << 1463108567.06207299 XC 3D grid (9445.28019s) stopped
T02 >> 1463108567.06211710 Poisson (1724.85811s) started
T02 << 1463108571.43742108 Poisson (1729.23341s) stopped
T02 >> 1463108571.43752789 Hartree integrate/restrict (128.63366s) started
T02 << 1463108571.47429109 Hartree integrate/restrict (128.67043s) stopped
T02 >> 1463108571.47442508 Hartree integrate/restrict (128.67051s) started
T02 << 1463108571.81784701 Hartree integrate/restrict (129.01394s) stopped
T02 >> 1463108571.81795406 Atomic (3284.23372s) started
T02 >> 1463108571.82102609 XC Correction (0.01243s) started
T02 << 1463108571.82105398 XC Correction (0.01246s) stopped
T02 << 1463108584.52041602 Atomic (3296.93618s) stopped
T02 >> 1463108584.52054095 Communicate (2468.81136s) started
T02 << 1463108594.50331807 Communicate (2478.79414s) stopped
T02 << 1463108594.50335693 Hamiltonian (17087.56536s) stopped
T02 >> 1463108594.50338197 LCAO eigensolver (28591.93207s) started
T02 >> 1463108594.50339508 Potential matrix (604.11764s) started
T02 << 1463108595.93671203 Potential matrix (605.55096s) stopped
T02 >> 1463108595.93678188 DistributedAtomicCorrection (329.03849s) started
T02 << 1463108596.76909089 DistributedAtomicCorrection (329.87080s) stopped
T02 >> 1463108596.76919103 Distribute overlap matrix (2959.78457s) started
T02 >> 1463108596.76921511 blocked summation (2184.02901s) started
T02 << 1463108602.83705091 blocked summation (2190.09685s) stopped
T02 >> 1463108602.84599900 Scalapack redistribute (771.70853s) started
T02 << 1463108604.19594193 Scalapack redistribute (773.05847s) stopped
T02 << 1463108604.19604397 Distribute overlap matrix (2967.21143s) stopped
T02 >> 1463108604.20118904 Blacs Orbital Layouts (23530.43611s) started
T02 >> 1463108604.20937705 General diagonalize (23399.24976s) started
T02 << 1463108662.06354308 General diagonalize (23457.10392s) stopped
T02 >> 1463108662.06358790 Redistribute coefs (2.01022s) started
T02 << 1463108662.06826305 Redistribute coefs (2.01490s) stopped
T02 >> 1463108662.06832004 Send coefs to domains (125.54984s) started
T02 << 1463108662.23071790 Send coefs to domains (125.71224s) stopped
T02 << 1463108662.23115993 Blacs Orbital Layouts (23588.46608s) stopped
T02 >> 1463108662.23120308 Calculate projections (1166.53008s) started
T02 << 1463108665.14263105 Calculate projections (1169.44151s) stopped
T02 << 1463108665.14281106 LCAO eigensolver (28662.57150s) stopped
T02 >> 1463108666.23132300 Density (6416.00697s) started
T02 >> 1463108666.23133898 Pseudo density (5299.01081s) started
T02 >> 1463108666.23408890 Calculate density matrix (4836.67760s) started
T02 << 1463108681.41557789 Calculate density matrix (4851.85909s) stopped
T02 >> 1463108681.41565800 Construct density (455.46977s) started
T02 << 1463108682.75283003 Construct density (456.80694s) stopped
T02 >> 1463108682.76667309 Symmetrize density (0.02814s) started
T02 << 1463108682.76674199 Symmetrize density (0.02821s) stopped
T02 << 1463108682.76874304 Pseudo density (5315.54822s) stopped
T02 >> 1463108682.76881099 Atomic density matrices (978.97848s) started
T02 << 1463108685.65359402 Atomic density matrices (981.86326s) stopped
T02 >> 1463108685.65364790 Multipole moments (4.12747s) started
T02 << 1463108685.66803098 Multipole moments (4.14186s) stopped
T02 >> 1463108685.66805601 Normalize (2.17470s) started
T02 << 1463108685.67383003 Normalize (2.18047s) stopped
T02 >> 1463108685.67394900 Mix (131.68850s) started
T02 << 1463108686.08572602 Mix (132.10028s) stopped
T02 << 1463108686.08576703 Density (6435.86141s) stopped
T02 >> 1463108686.08579493 Hamiltonian (17087.56537s) started
T02 >> 1463108686.08581209 vbar (8.21033s) started
T02 << 1463108686.11354589 vbar (8.23806s) stopped
T02 >> 1463108686.11371303 XC 3D grid (9445.28023s) started
T02 >> 1463108686.62157106 van der Waals (9137.53624s) started
T02 >> 1463108686.73128104 semilocal (1837.47777s) started
T02 << 1463108692.10946989 semilocal (1842.85596s) stopped
T02 >> 1463108692.18022490 redistribute (933.60741s) started
T02 << 1463108693.17150903 redistribute (934.59869s) stopped
T02 >> 1463108693.17166591 libvdwxc nonlocal (6306.26596s) started
T02 << 1463108711.98042011 libvdwxc nonlocal (6325.07471s) stopped
T02 >> 1463108711.98049402 redistribute (934.59873s) started
T02 << 1463108713.56117702 redistribute (936.17942s) stopped
T02 << 1463108713.56227708 van der Waals (9164.47694s) stopped
T02 << 1463108713.98551011 XC 3D grid (9473.15202s) stopped
T02 >> 1463108713.98555708 Poisson (1729.23350s) started
T02 << 1463108718.40011597 Poisson (1733.64806s) stopped
T02 >> 1463108718.40021992 Hartree integrate/restrict (129.01399s) started
T02 << 1463108718.43995190 Hartree integrate/restrict (129.05372s) stopped
T02 >> 1463108718.44003797 Hartree integrate/restrict (129.05378s) started
T02 << 1463108718.78694296 Hartree integrate/restrict (129.40069s) stopped
T02 >> 1463108718.78702402 Atomic (3296.93621s) started
T02 >> 1463108718.78980494 XC Correction (0.01247s) started
T02 << 1463108718.78982806 XC Correction (0.01250s) stopped
T02 << 1463108730.96195102 Atomic (3309.11114s) stopped
T02 >> 1463108730.96207404 Communicate (2478.79416s) started
T02 << 1463108740.40759993 Communicate (2488.23969s) stopped
T02 << 1463108740.40764308 Hamiltonian (17141.88722s) stopped
T02 >> 1463108740.40766907 LCAO eigensolver (28662.57152s) started
T02 >> 1463108740.40768099 Potential matrix (605.55100s) started
T02 << 1463108741.84711790 Potential matrix (606.99043s) stopped
T02 >> 1463108741.84718990 DistributedAtomicCorrection (329.87083s) started
T02 << 1463108742.69009805 DistributedAtomicCorrection (330.71374s) stopped
T02 >> 1463108742.69020295 Distribute overlap matrix (2967.21144s) started
T02 >> 1463108742.69022703 blocked summation (2190.09688s) started
T02 << 1463108748.69915605 blocked summation (2196.10581s) stopped
T02 >> 1463108748.70854712 Scalapack redistribute (773.05854s) started
T02 << 1463108750.08063293 Scalapack redistribute (774.43062s) stopped
T02 << 1463108750.08074093 Distribute overlap matrix (2974.60198s) stopped
T02 >> 1463108750.08492303 Blacs Orbital Layouts (23588.46610s) started
T02 >> 1463108750.09315205 General diagonalize (23457.10396s) started
T02 << 1463108805.96013498 General diagonalize (23512.97094s) stopped
T02 >> 1463108805.96017790 Redistribute coefs (2.01495s) started
T02 << 1463108805.96476293 Redistribute coefs (2.01953s) stopped
T02 >> 1463108805.96480203 Send coefs to domains (125.71230s) started
T02 << 1463108806.16761494 Send coefs to domains (125.91512s) stopped
T02 << 1463108806.16795993 Blacs Orbital Layouts (23644.54914s) stopped
T02 >> 1463108806.16799498 Calculate projections (1169.44156s) started
T02 << 1463108809.07871890 Calculate projections (1172.35228s) stopped
T02 << 1463108809.07890391 LCAO eigensolver (28731.24276s) stopped
T02 << 1463108810.17804503 SCF-cycle (52851.47686s) stopped
T02 >> 1463108814.64864111 Force calculation (6812.69412s) started
T02 >> 1463108814.64868903 LCAO forces (5497.82700s) started
T02 >> 1463108814.64902902 Initial (0.00182s) started
T02 << 1463108814.64903998 Initial (0.00184s) stopped
T02 >> 1463108814.65613198 Get density matrix (2933.90984s) started
T02 << 1463108823.82926393 Get density matrix (2943.08297s) stopped
T02 >> 1463108823.82932591 Potential (769.35681s) started
T02 << 1463108833.65336490 Potential (779.18085s) stopped
T02 >> 1463108833.65342498 Get density matrix (2943.08302s) started
T02 << 1463108861.44104004 Get density matrix (2970.87064s) stopped
T02 >> 1463108861.44111991 Prepare TCI loop (205.76452s) started
T02 >> 1463108861.44166088 Get neighbors (170.89806s) started
T02 << 1463108863.51785898 Get neighbors (172.97426s) stopped
T02 >> 1463108863.51879406 broadcast dH (34.77288s) started
T02 << 1463108864.31458902 broadcast dH (35.56867s) stopped
T02 << 1463108864.31463599 Prepare TCI loop (208.63803s) stopped
T02 >> 1463108864.31465602 Not so complicated loop (509.37157s) started
T02 << 1463108870.59035802 Not so complicated loop (515.64727s) stopped
T02 >> 1463108870.71291494 Complicated loop (1067.24427s) started
T02 << 1463108884.04513001 Complicated loop (1080.57649s) stopped
T02 >> 1463108884.05507398 Wait for sum (0.00863s) started
T02 << 1463108884.05516505 Wait for sum (0.00872s) stopped
T02 << 1463108884.05518007 LCAO forces (5567.23349s) stopped
T02 << 1463108901.04563308 Force calculation (6899.09111s) stopped
T02 >> 1463108901.06422091 Initialization (11008.71868s) started
T02 << 1463108901.06441689 Initialization (11008.71888s) stopped
T02 >> 1463108901.06475902 Initialization (11008.71889s) started
T02 << 1463108901.06489491 Initialization (11008.71903s) stopped
T02 >> 1463108901.06503010 Initialization (11008.71904s) started
T02 << 1463108901.06516504 Initialization (11008.71918s) stopped
T02 >> 1463108921.30657792 Initialization (11008.71920s) started
T02 >> 1463108921.47986388 Basic WFS set positions (10.56812s) started
T02 >> 1463108921.47988892 Redistribute (0.02801s) started
T02 << 1463108921.48002505 Redistribute (0.02814s) stopped
T02 << 1463108921.63971710 Basic WFS set positions (10.72797s) stopped
T02 >> 1463108921.63977289 Basis functions set positions (177.07703s) started
T02 << 1463108923.99110699 Basis functions set positions (179.42836s) stopped
T02 >> 1463108923.99553609 TCI: Calculate S, T, P (1641.74238s) started
T02 << 1463108946.18009090 TCI: Calculate S, T, P (1663.92693s) stopped
T02 >> 1463108946.18019605 blocked summation (2963.47815s) started
T02 << 1463108991.85974097 blocked summation (3009.15770s) stopped
T02 >> 1463108991.86877704 Scalapack redistribute (404.09124s) started
T02 << 1463108997.42608309 Scalapack redistribute (409.64855s) stopped
T02 >> 1463108997.42706704 blocked summation (3009.15774s) started
T02 << 1463108998.45606303 blocked summation (3010.18673s) stopped
T02 >> 1463108998.46557403 Scalapack redistribute (409.64861s) started
T02 << 1463108998.74496388 Scalapack redistribute (409.92800s) stopped
T02 >> 1463108998.74724793 Redistribute (0.11697s) started
T02 << 1463108998.74803901 Redistribute (0.11776s) stopped
T02 >> 1463109000.51993108 Redistribute (0.11778s) started
T02 << 1463109000.52053690 Redistribute (0.11838s) stopped
T02 >> 1463109000.53384709 LCAO WFS Initialize (5651.40212s) started
T02 >> 1463109000.53391504 Density initialize from wavefunctions (1146.42150s) started
T02 >> 1463109000.53977704 Calculate density matrix (787.24750s) started
T02 << 1463109010.43130898 Calculate density matrix (797.13903s) stopped
T02 >> 1463109010.43140292 Construct density (105.82672s) started
T02 << 1463109011.77200198 Construct density (107.16732s) stopped
T02 >> 1463109011.78638506 Symmetrize density (0.00646s) started
T02 << 1463109011.78644395 Symmetrize density (0.00652s) stopped
T02 << 1463109015.05713010 Density initialize from wavefunctions (1160.94471s) stopped
T02 >> 1463109015.05735111 Hamiltonian (4503.97807s) started
T02 >> 1463109015.05736709 vbar (1.90863s) started
T02 << 1463109015.07447505 vbar (1.92574s) stopped
T02 >> 1463109015.07457089 XC 3D grid (2220.17976s) started
T02 >> 1463109015.54399490 van der Waals (2148.28981s) started
T02 >> 1463109015.64797497 semilocal (436.28368s) started
T02 << 1463109021.12402010 semilocal (441.75972s) stopped
T02 >> 1463109021.19567895 redistribute (214.22347s) started
T02 << 1463109022.09595108 redistribute (215.12374s) stopped
T02 >> 1463109022.09605694 libvdwxc nonlocal (1483.65907s) started
T02 << 1463109040.51072788 libvdwxc nonlocal (1502.07374s) stopped
T02 >> 1463109040.51078892 redistribute (215.12377s) started
T02 << 1463109042.51022100 redistribute (217.12320s) stopped
T02 << 1463109042.51153302 van der Waals (2175.25734s) stopped
T02 << 1463109042.92468190 XC 3D grid (2248.02987s) stopped
T02 >> 1463109042.92473102 Poisson (820.32226s) started
T02 << 1463109052.48659897 Poisson (829.88412s) stopped
T02 >> 1463109052.48665404 Hartree integrate/restrict (30.49640s) started
T02 << 1463109052.52485800 Hartree integrate/restrict (30.53460s) stopped
T02 >> 1463109052.52492809 Hartree integrate/restrict (30.53464s) started
T02 << 1463109052.86141109 Hartree integrate/restrict (30.87113s) stopped
T02 >> 1463109052.86151004 Atomic (830.55003s) started
T02 >> 1463109052.86527300 XC Correction (0.00311s) started
T02 << 1463109052.86529207 XC Correction (0.00313s) stopped
T02 << 1463109065.35686111 Atomic (843.04538s) stopped
T02 >> 1463109065.35704589 Communicate (600.46956s) started
T02 << 1463109075.43265796 Communicate (610.54518s) stopped
T02 << 1463109075.43269801 Hamiltonian (4564.35342s) stopped
T02 << 1463109075.43271208 LCAO WFS Initialize (5726.30099s) stopped
T02 << 1463109075.44506192 Initialization (11162.85768s) stopped
T02 >> 1463109075.47273111 SCF-cycle (52851.47688s) started
T02 >> 1463109075.47277999 LCAO eigensolver (28731.24277s) started
T02 >> 1463109075.47279310 Potential matrix (606.99048s) started
T02 << 1463109076.91294408 Potential matrix (608.43063s) stopped
T02 >> 1463109076.91301799 DistributedAtomicCorrection (330.71378s) started
T02 << 1463109077.74043202 DistributedAtomicCorrection (331.54119s) stopped
T02 >> 1463109077.74047709 Distribute overlap matrix (2974.60199s) started
T02 >> 1463109077.74052095 blocked summation (2196.10584s) started
T02 << 1463109083.60380411 blocked summation (2201.96912s) stopped
T02 >> 1463109083.61374211 Scalapack redistribute (774.43070s) started
T02 << 1463109085.07150698 Scalapack redistribute (775.88846s) stopped
T02 << 1463109085.07159591 Distribute overlap matrix (2981.93311s) stopped
T02 >> 1463109085.07528996 Blacs Orbital Layouts (23644.54915s) started
T02 >> 1463109085.08365703 General diagonalize (23512.97098s) started
T02 << 1463109139.46178389 General diagonalize (23567.34911s) stopped
T02 >> 1463109139.46182799 Redistribute coefs (2.01956s) started
T02 << 1463109139.46662998 Redistribute coefs (2.02436s) stopped
T02 >> 1463109139.46666908 Send coefs to domains (125.91515s) started
T02 << 1463109139.57390308 Send coefs to domains (126.02239s) stopped
T02 << 1463109139.57434511 Blacs Orbital Layouts (23699.04821s) stopped
T02 >> 1463109139.57437801 Calculate projections (1172.35233s) started
T02 << 1463109142.46828198 Calculate projections (1175.24624s) stopped
T02 << 1463109142.46865201 LCAO eigensolver (28798.23865s) stopped
T02 >> 1463109143.58474708 Density (6435.86143s) started
T02 >> 1463109143.58476210 Pseudo density (5315.54827s) started
T02 >> 1463109143.58673596 Calculate density matrix (4851.85914s) started
T02 << 1463109157.73006296 Calculate density matrix (4866.00247s) stopped
T02 >> 1463109157.73016906 Construct density (456.80700s) started
T02 << 1463109159.06518602 Construct density (458.14202s) stopped
T02 >> 1463109159.07916903 Symmetrize density (0.02823s) started
T02 << 1463109159.07922506 Symmetrize density (0.02829s) stopped
T02 << 1463109159.08111405 Pseudo density (5331.04462s) stopped
T02 >> 1463109159.08117199 Atomic density matrices (981.86329s) started
T02 << 1463109161.95871806 Atomic density matrices (984.74083s) stopped
T02 >> 1463109161.95876598 Multipole moments (4.14187s) started
T02 << 1463109161.97380996 Multipole moments (4.15692s) stopped
T02 >> 1463109161.97383404 Normalize (2.18056s) started
T02 << 1463109161.97974300 Normalize (2.18647s) stopped
T02 >> 1463109161.97978711 Mix (132.10032s) started
T02 << 1463109162.32873392 Mix (132.44926s) stopped
T02 << 1463109162.32879210 Density (6454.60547s) stopped
T02 >> 1463109162.32882309 Hamiltonian (17141.88723s) started
T02 >> 1463109162.32883906 vbar (8.23816s) started
T02 << 1463109162.34917903 vbar (8.25850s) stopped
T02 >> 1463109162.34928393 XC 3D grid (9473.15206s) started
T02 >> 1463109162.80632997 van der Waals (9164.47698s) started
T02 >> 1463109162.91171694 semilocal (1842.85605s) started
T02 << 1463109168.37302709 semilocal (1848.31736s) stopped
T02 >> 1463109168.44199896 redistribute (936.17946s) started
T02 << 1463109169.35947204 redistribute (937.09693s) stopped
T02 >> 1463109169.35951304 libvdwxc nonlocal (6325.07477s) started
T02 << 1463109187.80941105 libvdwxc nonlocal (6343.52466s) stopped
T02 >> 1463109187.80947804 redistribute (937.09696s) started
T02 << 1463109189.76409292 redistribute (939.05158s) stopped
T02 << 1463109189.76600194 van der Waals (9191.43665s) stopped
T02 << 1463109190.17558289 XC 3D grid (9500.97836s) stopped
T02 >> 1463109190.17563295 Poisson (1733.64813s) started
T02 << 1463109194.56197906 Poisson (1738.03448s) stopped
T02 >> 1463109194.56203008 Hartree integrate/restrict (129.40073s) started
T02 << 1463109194.59822106 Hartree integrate/restrict (129.43692s) stopped
T02 >> 1463109194.59828997 Hartree integrate/restrict (129.43696s) started
T02 << 1463109194.93643498 Hartree integrate/restrict (129.77511s) stopped
T02 >> 1463109194.93651891 Atomic (3309.11117s) started
T02 >> 1463109194.93950009 XC Correction (0.01251s) started
T02 << 1463109194.93951893 XC Correction (0.01253s) stopped
T02 << 1463109207.45725894 Atomic (3321.63191s) stopped
T02 >> 1463109207.45738006 Communicate (2488.23972s) started
T02 << 1463109217.65947294 Communicate (2498.44181s) stopped
T02 << 1463109217.65949988 Hamiltonian (17197.21791s) stopped
T02 >> 1463109217.65952110 LCAO eigensolver (28798.23867s) started
T02 >> 1463109217.65953398 Potential matrix (608.43067s) started
T02 << 1463109219.11471295 Potential matrix (609.88585s) stopped
T02 >> 1463109219.11478305 DistributedAtomicCorrection (331.54123s) started
T02 << 1463109219.93608308 DistributedAtomicCorrection (332.36253s) stopped
T02 >> 1463109219.93617797 Distribute overlap matrix (2981.93312s) started
T02 >> 1463109219.93620205 blocked summation (2201.96916s) started
T02 << 1463109225.80032611 blocked summation (2207.83328s) stopped
T02 >> 1463109225.80996990 Scalapack redistribute (775.88852s) started
T02 << 1463109227.33858800 Scalapack redistribute (777.41714s) stopped
T02 << 1463109227.33867908 Distribute overlap matrix (2989.33562s) stopped
T02 >> 1463109227.34235907 Blacs Orbital Layouts (23699.04823s) started
T02 >> 1463109227.35069489 General diagonalize (23567.34914s) started
T02 << 1463109283.28001499 General diagonalize (23623.27846s) stopped
T02 >> 1463109283.28005695 Redistribute coefs (2.02439s) started
T02 << 1463109283.28484297 Redistribute coefs (2.02918s) stopped
T02 >> 1463109283.28488207 Send coefs to domains (126.02245s) started
T02 << 1463109283.40632010 Send coefs to domains (126.14389s) stopped
T02 << 1463109283.40668511 Blacs Orbital Layouts (23755.11256s) stopped
T02 >> 1463109283.40672207 Calculate projections (1175.24628s) started
T02 << 1463109286.30024791 Calculate projections (1178.13981s) stopped
T02 << 1463109286.30058789 LCAO eigensolver (28866.87973s) stopped
T02 >> 1463109287.39723301 Density (6454.60549s) started
T02 >> 1463109287.39724803 Pseudo density (5331.04467s) started
T02 >> 1463109287.39937711 Calculate density matrix (4866.00254s) started
T02 << 1463109301.76832700 Calculate density matrix (4880.37149s) stopped
T02 >> 1463109301.76837897 Construct density (458.14207s) started
T02 << 1463109303.10955596 Construct density (459.48324s) stopped
T02 >> 1463109303.12365103 Symmetrize density (0.02830s) started
T02 << 1463109303.12370610 Symmetrize density (0.02836s) stopped
T02 << 1463109303.12557602 Pseudo density (5346.77300s) stopped
T02 >> 1463109303.12563705 Atomic density matrices (984.74086s) started
T02 << 1463109306.05162001 Atomic density matrices (987.66684s) stopped
T02 >> 1463109306.05167103 Multipole moments (4.15693s) started
T02 << 1463109306.06655598 Multipole moments (4.17182s) stopped
T02 >> 1463109306.06658006 Normalize (2.18650s) started
T02 << 1463109306.07241797 Normalize (2.19234s) stopped
T02 >> 1463109306.07248902 Mix (132.44932s) started
T02 << 1463109306.45965290 Mix (132.83648s) stopped
T02 << 1463109306.45971107 Density (6473.66796s) stopped
T02 >> 1463109306.45973611 Hamiltonian (17197.21792s) started
T02 >> 1463109306.45975089 vbar (8.25856s) started
T02 << 1463109306.48151398 vbar (8.28032s) stopped
T02 >> 1463109306.48164606 XC 3D grid (9500.97840s) started
T02 >> 1463109306.93609500 van der Waals (9191.43671s) started
T02 >> 1463109307.03775907 semilocal (1848.31744s) started
T02 << 1463109312.42250299 semilocal (1853.70219s) stopped
T02 >> 1463109312.49315310 redistribute (939.05169s) started
T02 << 1463109313.49113488 redistribute (940.04967s) stopped
T02 >> 1463109313.49124002 libvdwxc nonlocal (6343.52471s) started
T02 << 1463109331.73859811 libvdwxc nonlocal (6361.77207s) stopped
T02 >> 1463109331.73867989 redistribute (940.04970s) started
T02 << 1463109333.55286407 redistribute (941.86389s) stopped
T02 << 1463109333.55444002 van der Waals (9218.05506s) stopped
T02 << 1463109333.96466589 XC 3D grid (9528.46142s) stopped
T02 >> 1463109333.96471190 Poisson (1738.03452s) started
T02 << 1463109338.51032996 Poisson (1742.58013s) stopped
T02 >> 1463109338.51042295 Hartree integrate/restrict (129.77514s) started
T02 << 1463109338.55640888 Hartree integrate/restrict (129.82113s) stopped
T02 >> 1463109338.55646491 Hartree integrate/restrict (129.82116s) started
T02 << 1463109338.88158798 Hartree integrate/restrict (130.14629s) stopped
T02 >> 1463109338.88167906 Atomic (3321.63193s) started
T02 >> 1463109338.88490796 XC Correction (0.01254s) started
T02 << 1463109338.88493490 XC Correction (0.01257s) stopped
T02 << 1463109351.41636610 Atomic (3334.16662s) stopped
T02 >> 1463109351.41650891 Communicate (2498.44183s) started
T02 << 1463109361.43643689 Communicate (2508.46176s) stopped
T02 << 1463109361.43647408 Hamiltonian (17252.19466s) stopped
T02 >> 1463109361.43649912 LCAO eigensolver (28866.87975s) started
T02 >> 1463109361.43651295 Potential matrix (609.88589s) started
T02 << 1463109362.88214493 Potential matrix (611.33152s) stopped
T02 >> 1463109362.88224602 DistributedAtomicCorrection (332.36257s) started
T02 << 1463109363.71550202 DistributedAtomicCorrection (333.19582s) stopped
T02 >> 1463109363.71563196 Distribute overlap matrix (2989.33563s) started
T02 >> 1463109363.71566200 blocked summation (2207.83331s) started
T02 << 1463109369.55778790 blocked summation (2213.67544s) stopped
T02 >> 1463109369.56814003 Scalapack redistribute (777.41720s) started
T02 << 1463109371.09748197 Scalapack redistribute (778.94654s) stopped
T02 << 1463109371.09756088 Distribute overlap matrix (2996.71756s) stopped
T02 >> 1463109371.10205793 Blacs Orbital Layouts (23755.11258s) started
T02 >> 1463109371.11056805 General diagonalize (23623.27850s) started
T02 << 1463109430.92603707 General diagonalize (23683.09397s) stopped
T02 >> 1463109430.92609000 Redistribute coefs (2.02921s) started
T02 << 1463109430.93164110 Redistribute coefs (2.03476s) stopped
T02 >> 1463109430.93169999 Send coefs to domains (126.14392s) started
T02 << 1463109431.07242799 Send coefs to domains (126.28465s) stopped
T02 << 1463109431.07306099 Blacs Orbital Layouts (23815.08358s) stopped
T02 >> 1463109431.07310891 Calculate projections (1178.13986s) started
T02 << 1463109433.97425508 Calculate projections (1181.04100s) stopped
T02 << 1463109433.97462296 LCAO eigensolver (28939.41788s) stopped
T02 >> 1463109435.06760001 Density (6473.66798s) started
T02 >> 1463109435.06761599 Pseudo density (5346.77305s) started
T02 >> 1463109435.06990790 Calculate density matrix (4880.37153s) started
T02 << 1463109449.56283998 Calculate density matrix (4894.86446s) stopped
T02 >> 1463109449.56291199 Construct density (459.48329s) started
T02 << 1463109450.90466404 Construct density (460.82505s) stopped
T02 >> 1463109450.92140388 Symmetrize density (0.02838s) started
T02 << 1463109450.92147398 Symmetrize density (0.02845s) stopped
T02 << 1463109450.92375493 Pseudo density (5362.62919s) stopped
T02 >> 1463109450.92382312 Atomic density matrices (987.66687s) started
T02 << 1463109453.75306702 Atomic density matrices (990.49611s) stopped
T02 >> 1463109453.75312090 Multipole moments (4.17184s) started
T02 << 1463109453.76788592 Multipole moments (4.18660s) stopped
T02 >> 1463109453.76791191 Normalize (2.19239s) started
T02 << 1463109453.77437210 Normalize (2.19885s) stopped
T02 >> 1463109453.77442193 Mix (132.83654s) started
T02 << 1463109454.21256804 Mix (133.27469s) stopped
T02 << 1463109454.21266007 Density (6492.81304s) stopped
T02 >> 1463109454.21269608 Hamiltonian (17252.19467s) started
T02 >> 1463109454.21271205 vbar (8.28040s) started
T02 << 1463109454.23687005 vbar (8.30455s) stopped
T02 >> 1463109454.23696494 XC 3D grid (9528.46146s) started
T02 >> 1463109454.62801695 van der Waals (9218.05512s) started
T02 >> 1463109454.73675704 semilocal (1853.70228s) started
T02 << 1463109460.20283198 semilocal (1859.16835s) stopped
T02 >> 1463109460.27245688 redistribute (941.86397s) started
T02 << 1463109461.17969203 redistribute (942.77120s) stopped
T02 >> 1463109461.17983890 libvdwxc nonlocal (6361.77213s) started
T02 << 1463109479.97309494 libvdwxc nonlocal (6380.56539s) stopped
T02 >> 1463109479.97315192 redistribute (942.77124s) started
T02 << 1463109481.54690504 redistribute (944.34500s) stopped
T02 << 1463109481.54877496 van der Waals (9244.97588s) stopped
T02 << 1463109481.96663308 XC 3D grid (9556.19112s) stopped
T02 >> 1463109481.96668410 Poisson (1742.58021s) started
T02 << 1463109486.58089089 Poisson (1747.19441s) stopped
T02 >> 1463109486.58099103 Hartree integrate/restrict (130.14633s) started
T02 << 1463109486.62327409 Hartree integrate/restrict (130.18861s) stopped
T02 >> 1463109486.62336707 Hartree integrate/restrict (130.18867s) started
T02 << 1463109486.97491693 Hartree integrate/restrict (130.54022s) stopped
T02 >> 1463109486.97501397 Atomic (3334.16665s) started
T02 >> 1463109486.97823691 XC Correction (0.01258s) started
T02 << 1463109486.97825909 XC Correction (0.01260s) stopped
T02 << 1463109499.44731593 Atomic (3346.63895s) stopped
T02 >> 1463109499.44746208 Communicate (2508.46178s) started
T02 << 1463109509.48800302 Communicate (2518.50232s) stopped
T02 << 1463109509.48803997 Hamiltonian (17307.47002s) stopped
T02 >> 1463109509.48806596 LCAO eigensolver (28939.41789s) started
T02 >> 1463109509.48808002 Potential matrix (611.33158s) started
T02 << 1463109510.93449712 Potential matrix (612.77800s) stopped
T02 >> 1463109510.93459892 DistributedAtomicCorrection (333.19587s) started
T02 << 1463109511.76275396 DistributedAtomicCorrection (334.02402s) stopped
T02 >> 1463109511.76287889 Distribute overlap matrix (2996.71760s) started
T02 >> 1463109511.76290488 blocked summation (2213.67548s) started
T02 << 1463109517.61836791 blocked summation (2219.53094s) stopped
T02 >> 1463109517.62819195 Scalapack redistribute (778.94658s) started
T02 << 1463109519.03926396 Scalapack redistribute (780.35765s) stopped
T02 << 1463109519.03939795 Distribute overlap matrix (3003.99412s) stopped
T02 >> 1463109519.04394102 Blacs Orbital Layouts (23815.08360s) started
T02 >> 1463109519.05221796 General diagonalize (23683.09401s) started
T02 << 1463109578.18245697 General diagonalize (23742.22425s) stopped
T02 >> 1463109578.18250990 Redistribute coefs (2.03480s) started
T02 << 1463109578.18771505 Redistribute coefs (2.04001s) stopped
T02 >> 1463109578.18776298 Send coefs to domains (126.28470s) started
T02 << 1463109578.48503494 Send coefs to domains (126.58197s) stopped
T02 << 1463109578.48555899 Blacs Orbital Layouts (23874.52522s) stopped
T02 >> 1463109578.48560095 Calculate projections (1181.04106s) started
T02 << 1463109581.38843012 Calculate projections (1183.94389s) stopped
T02 << 1463109581.38886905 LCAO eigensolver (29011.31870s) stopped
T02 >> 1463109582.47987390 Density (6492.81305s) started
T02 >> 1463109582.47988796 Pseudo density (5362.62924s) started
T02 >> 1463109582.48193598 Calculate density matrix (4894.86450s) started
T02 << 1463109597.32916808 Calculate density matrix (4909.71174s) stopped
T02 >> 1463109597.32922411 Construct density (460.82511s) started
T02 << 1463109598.67226601 Construct density (462.16815s) stopped
T02 >> 1463109598.68663406 Symmetrize density (0.02847s) started
T02 << 1463109598.68669105 Symmetrize density (0.02852s) stopped
T02 << 1463109598.68864012 Pseudo density (5378.83799s) stopped
T02 >> 1463109598.68869805 Atomic density matrices (990.49615s) started
T02 << 1463109601.57886791 Atomic density matrices (993.38631s) stopped
T02 >> 1463109601.57891703 Multipole moments (4.18662s) started
T02 << 1463109601.59377599 Multipole moments (4.20148s) stopped
T02 >> 1463109601.59380007 Normalize (2.19889s) started
T02 << 1463109601.59960008 Normalize (2.20469s) stopped
T02 >> 1463109601.59967399 Mix (133.27478s) started
T02 << 1463109602.02003193 Mix (133.69513s) stopped
T02 << 1463109602.02011299 Density (6512.35329s) stopped
T02 >> 1463109602.02014589 Hamiltonian (17307.47003s) started
T02 >> 1463109602.02016401 vbar (8.30461s) started
T02 << 1463109602.04310799 vbar (8.32755s) stopped
T02 >> 1463109602.04324389 XC 3D grid (9556.19116s) started
T02 >> 1463109602.61860394 van der Waals (9244.97600s) started
T02 >> 1463109602.72037911 semilocal (1859.16841s) started
T02 << 1463109608.09881091 semilocal (1864.54684s) stopped
T02 >> 1463109608.17001510 redistribute (944.34511s) started
T02 << 1463109609.18813491 redistribute (945.36323s) stopped
T02 >> 1463109609.18824291 libvdwxc nonlocal (6380.56543s) started
T02 << 1463109627.42198396 libvdwxc nonlocal (6398.79917s) stopped
T02 >> 1463109627.42205811 redistribute (945.36327s) started
T02 << 1463109629.34934711 redistribute (947.29056s) stopped
T02 << 1463109629.35047698 van der Waals (9271.70788s) stopped
T02 << 1463109629.78141999 XC 3D grid (9583.92934s) stopped
T02 >> 1463109629.78146100 Poisson (1747.19449s) started
T02 << 1463109634.12696004 Poisson (1751.53998s) stopped
T02 >> 1463109634.12704492 Hartree integrate/restrict (130.54026s) started
T02 << 1463109634.16306090 Hartree integrate/restrict (130.57628s) stopped
T02 >> 1463109634.16318893 Hartree integrate/restrict (130.57637s) started
T02 << 1463109634.48981094 Hartree integrate/restrict (130.90299s) stopped
T02 >> 1463109634.48991203 Atomic (3346.63897s) started
T02 >> 1463109634.49284601 XC Correction (0.01261s) started
T02 << 1463109634.49286389 XC Correction (0.01263s) stopped
T02 << 1463109646.43453503 Atomic (3358.58360s) stopped
T02 >> 1463109646.43466210 Communicate (2518.50235s) started
T02 << 1463109656.27682996 Communicate (2528.34452s) stopped
T02 << 1463109656.27686691 Hamiltonian (17361.72675s) stopped
T02 >> 1463109656.27689099 LCAO eigensolver (29011.31872s) started
T02 >> 1463109656.27690291 Potential matrix (612.77805s) started
T02 << 1463109657.71473598 Potential matrix (614.21589s) stopped
T02 >> 1463109657.71480703 DistributedAtomicCorrection (334.02406s) started
T02 << 1463109658.56483507 DistributedAtomicCorrection (334.87409s) stopped
T02 >> 1463109658.56493902 Distribute overlap matrix (3003.99414s) started
T02 >> 1463109658.56496191 blocked summation (2219.53098s) started
T02 << 1463109664.41019702 blocked summation (2225.37621s) stopped
T02 >> 1463109664.41984510 Scalapack redistribute (780.35773s) started
T02 << 1463109665.89156508 Scalapack redistribute (781.82945s) stopped
T02 << 1463109665.89162803 Distribute overlap matrix (3011.32083s) stopped
T02 >> 1463109665.89696097 Blacs Orbital Layouts (23874.52524s) started
T02 >> 1463109665.90547299 General diagonalize (23742.22429s) started
T02 << 1463109720.50124907 General diagonalize (23796.82007s) stopped
T02 >> 1463109720.50129104 Redistribute coefs (2.04004s) started
T02 << 1463109720.50611305 Redistribute coefs (2.04487s) stopped
T02 >> 1463109720.50615311 Send coefs to domains (126.58202s) started
T02 << 1463109720.59601498 Send coefs to domains (126.67188s) stopped
T02 << 1463109720.59633398 Blacs Orbital Layouts (23929.22461s) stopped
T02 >> 1463109720.59636998 Calculate projections (1183.94395s) started
T02 << 1463109723.49752402 Calculate projections (1186.84511s) stopped
T02 << 1463109723.49770403 LCAO eigensolver (29078.53953s) stopped
T02 << 1463109724.59019589 SCF-cycle (53500.59434s) stopped
T02 >> 1463109728.91640592 Force calculation (6899.09113s) started
T02 >> 1463109728.91645098 LCAO forces (5567.23350s) started
T02 >> 1463109728.91680002 Initial (0.00185s) started
T02 << 1463109728.91681099 Initial (0.00186s) stopped
T02 >> 1463109728.92403507 Get density matrix (2970.87068s) started
T02 << 1463109738.11300492 Get density matrix (2980.05965s) stopped
T02 >> 1463109738.11304498 Potential (779.18089s) started
T02 << 1463109747.86197090 Potential (788.92981s) stopped
T02 >> 1463109747.86202908 Get density matrix (2980.05968s) started
T02 << 1463109775.84579897 Get density matrix (3008.04345s) stopped
T02 >> 1463109775.84585810 Prepare TCI loop (208.63805s) started
T02 >> 1463109775.84637308 Get neighbors (172.97432s) started
T02 << 1463109777.92950892 Get neighbors (175.05745s) stopped
T02 >> 1463109777.93025589 broadcast dH (35.56870s) started
T02 << 1463109778.71026301 broadcast dH (36.34871s) stopped
T02 << 1463109778.71030688 Prepare TCI loop (211.50249s) stopped
T02 >> 1463109778.71032596 Not so complicated loop (515.64730s) started
T02 << 1463109784.97512388 Not so complicated loop (521.91210s) stopped
T02 >> 1463109785.09872293 Complicated loop (1080.57652s) started
T02 << 1463109798.42158008 Complicated loop (1093.89938s) stopped
T02 >> 1463109798.43231797 Wait for sum (0.00874s) started
T02 << 1463109798.43240690 Wait for sum (0.00883s) stopped
T02 << 1463109798.43242097 LCAO forces (5636.74947s) stopped
T02 << 1463109815.48720694 Force calculation (6985.66194s) stopped
T02 >> 1463109815.50560403 Initialization (11162.85770s) started
T02 << 1463109815.50579596 Initialization (11162.85789s) stopped
T02 >> 1463109815.50605106 Initialization (11162.85791s) started
T02 << 1463109815.50618696 Initialization (11162.85804s) stopped
T02 >> 1463109815.50632310 Initialization (11162.85806s) started
T02 << 1463109815.50645709 Initialization (11162.85819s) stopped
T02 >> 1463109835.85004497 Initialization (11162.85821s) started
T02 >> 1463109835.92268205 Basic WFS set positions (10.72801s) started
T02 >> 1463109835.92270589 Redistribute (0.02816s) started
T02 << 1463109835.92646909 Redistribute (0.03192s) stopped
T02 << 1463109836.08889890 Basic WFS set positions (10.89422s) stopped
T02 >> 1463109836.08895302 Basis functions set positions (179.42839s) started
T02 << 1463109838.40162492 Basis functions set positions (181.74106s) stopped
T02 >> 1463109838.40551901 TCI: Calculate S, T, P (1663.92697s) started
T02 << 1463109860.44922495 TCI: Calculate S, T, P (1685.97067s) stopped
T02 >> 1463109860.44933391 blocked summation (3010.18676s) started
T02 << 1463109905.64990306 blocked summation (3055.38733s) stopped
T02 >> 1463109905.65843201 Scalapack redistribute (409.92804s) started
T02 << 1463109911.98881888 Scalapack redistribute (416.25843s) stopped
T02 >> 1463109911.98989892 blocked summation (3055.38737s) started
T02 << 1463109912.85750389 blocked summation (3056.25497s) stopped
T02 >> 1463109912.86688709 Scalapack redistribute (416.25846s) started
T02 << 1463109913.29472709 Scalapack redistribute (416.68630s) stopped
T02 >> 1463109913.29684091 Redistribute (0.11840s) started
T02 << 1463109913.29769611 Redistribute (0.11925s) stopped
T02 >> 1463109915.16575408 Redistribute (0.11927s) started
T02 << 1463109915.16637111 Redistribute (0.11989s) stopped
T02 >> 1463109915.18174195 LCAO WFS Initialize (5726.30100s) started
T02 >> 1463109915.18181396 Density initialize from wavefunctions (1160.94476s) started
T02 >> 1463109915.19009709 Calculate density matrix (797.13910s) started
T02 << 1463109925.06175709 Calculate density matrix (807.01076s) stopped
T02 >> 1463109925.06181192 Construct density (107.16737s) started
T02 << 1463109926.39961600 Construct density (108.50517s) stopped
T02 >> 1463109926.41368103 Symmetrize density (0.00654s) started
T02 << 1463109926.41373706 Symmetrize density (0.00659s) stopped
T02 << 1463109929.69337296 Density initialize from wavefunctions (1175.45632s) stopped
T02 >> 1463109929.69358706 Hamiltonian (4564.35343s) started
T02 >> 1463109929.69360399 vbar (1.92579s) started
T02 << 1463109929.70863509 vbar (1.94082s) stopped
T02 >> 1463109929.70871401 XC 3D grid (2248.02991s) started
T02 >> 1463109930.21610594 van der Waals (2175.25738s) started
T02 >> 1463109930.31983805 semilocal (441.75981s) started
T02 << 1463109935.73169303 semilocal (447.17166s) stopped
T02 >> 1463109935.79897189 redistribute (217.12324s) started
T02 << 1463109936.81023002 redistribute (218.13450s) stopped
T02 >> 1463109936.81027198 libvdwxc nonlocal (1502.07378s) started
T02 << 1463109954.86411595 libvdwxc nonlocal (1520.12763s) stopped
T02 >> 1463109954.86416602 redistribute (218.13453s) started
T02 << 1463109956.67091894 redistribute (219.94128s) stopped
T02 << 1463109956.67258406 van der Waals (2201.71386s) stopped
T02 << 1463109957.08857894 XC 3D grid (2275.40977s) stopped
T02 >> 1463109957.08861995 Poisson (829.88416s) started
T02 << 1463109967.36434603 Poisson (840.15989s) stopped
T02 >> 1463109967.36442995 Hartree integrate/restrict (30.87118s) started
T02 << 1463109967.40059209 Hartree integrate/restrict (30.90734s) stopped
T02 >> 1463109967.40067601 Hartree integrate/restrict (30.90740s) started
T02 << 1463109967.73615909 Hartree integrate/restrict (31.24288s) stopped
T02 >> 1463109967.73623395 Atomic (843.04540s) started
T02 >> 1463109967.73961806 XC Correction (0.00314s) started
T02 << 1463109967.73964000 XC Correction (0.00316s) stopped
T02 << 1463109979.99320197 Atomic (855.30237s) stopped
T02 >> 1463109979.99338794 Communicate (610.54520s) started
T02 << 1463109990.20005393 Communicate (620.75187s) stopped
T02 << 1463109990.20009089 Hamiltonian (4624.85994s) stopped
T02 << 1463109990.20010495 LCAO WFS Initialize (5801.31937s) stopped
T02 << 1463109990.21242189 Initialization (11317.22059s) stopped
T02 >> 1463109990.24027896 SCF-cycle (53500.59436s) started
T02 >> 1463109990.24033093 LCAO eigensolver (29078.53955s) started
T02 >> 1463109990.24034405 Potential matrix (614.21593s) started
T02 << 1463109991.68094397 Potential matrix (615.65653s) stopped
T02 >> 1463109991.68101692 DistributedAtomicCorrection (334.87413s) started
T02 << 1463109992.52556801 DistributedAtomicCorrection (335.71868s) stopped
T02 >> 1463109992.52561402 Distribute overlap matrix (3011.32084s) started
T02 >> 1463109992.52566409 blocked summation (2225.37624s) started
T02 << 1463109998.38425112 blocked summation (2231.23483s) stopped
T02 >> 1463109998.39361501 Scalapack redistribute (781.82948s) started
T02 << 1463109999.97850394 Scalapack redistribute (783.41437s) stopped
T02 << 1463109999.97858500 Distribute overlap matrix (3018.77382s) stopped
T02 >> 1463109999.98314190 Blacs Orbital Layouts (23929.22463s) started
T02 >> 1463109999.99165797 General diagonalize (23796.82010s) started
T02 << 1463110056.17511296 General diagonalize (23853.00356s) stopped
T02 >> 1463110056.17516494 Redistribute coefs (2.04490s) started
T02 << 1463110056.18071198 Redistribute coefs (2.05044s) stopped
T02 >> 1463110056.18076110 Send coefs to domains (126.67192s) started
T02 << 1463110056.29747510 Send coefs to domains (126.78863s) stopped
T02 << 1463110056.29808807 Blacs Orbital Layouts (23985.53958s) stopped
T02 >> 1463110056.29813290 Calculate projections (1186.84516s) started
T02 << 1463110059.16092801 Calculate projections (1189.70795s) stopped
T02 << 1463110059.16140199 LCAO eigensolver (29147.46062s) stopped
T02 >> 1463110060.21151209 Density (6512.35331s) started
T02 >> 1463110060.21152902 Pseudo density (5378.83804s) started
T02 >> 1463110060.21420407 Calculate density matrix (4909.71177s) started
T02 << 1463110074.64445210 Calculate density matrix (4924.14202s) stopped
T02 >> 1463110074.64455199 Construct density (462.16821s) started
T02 << 1463110075.98798609 Construct density (463.51164s) stopped
T02 >> 1463110076.00468493 Symmetrize density (0.02854s) started
T02 << 1463110076.00475192 Symmetrize density (0.02861s) stopped
T02 << 1463110076.00711107 Pseudo density (5394.63362s) stopped
T02 >> 1463110076.00717902 Atomic density matrices (993.38634s) started
T02 << 1463110078.94153595 Atomic density matrices (996.32070s) stopped
T02 >> 1463110078.94158792 Multipole moments (4.20149s) started
T02 << 1463110078.95643997 Multipole moments (4.21635s) stopped
T02 >> 1463110078.95646501 Normalize (2.20474s) started
T02 << 1463110078.96256590 Normalize (2.21085s) stopped
T02 >> 1463110078.96261191 Mix (133.69521s) started
T02 << 1463110079.40220904 Mix (134.13481s) stopped
T02 << 1463110079.40225911 Density (6531.54406s) stopped
T02 >> 1463110079.40228605 Hamiltonian (17361.72676s) started
T02 >> 1463110079.40229988 vbar (8.32763s) started
T02 << 1463110079.42409396 vbar (8.34942s) stopped
T02 >> 1463110079.42422009 XC 3D grid (9583.92937s) started
T02 >> 1463110079.85281801 van der Waals (9271.70793s) started
T02 >> 1463110079.95677209 semilocal (1864.54690s) started
T02 << 1463110085.32453489 semilocal (1869.91467s) stopped
T02 >> 1463110085.39492297 redistribute (947.29060s) started
T02 << 1463110086.43387794 redistribute (948.32956s) stopped
T02 >> 1463110086.43399310 libvdwxc nonlocal (6398.79922s) started
T02 << 1463110104.79704595 libvdwxc nonlocal (6417.16227s) stopped
T02 >> 1463110104.79711390 redistribute (948.32959s) started
T02 << 1463110106.79516506 redistribute (950.32764s) stopped
T02 << 1463110106.79678106 van der Waals (9298.65189s) stopped
T02 << 1463110107.21142006 XC 3D grid (9611.71657s) stopped
T02 >> 1463110107.21147299 Poisson (1751.54004s) started
T02 << 1463110113.08160090 Poisson (1757.41017s) stopped
T02 >> 1463110113.08171797 Hartree integrate/restrict (130.90303s) started
T02 << 1463110113.11673903 Hartree integrate/restrict (130.93805s) stopped
T02 >> 1463110113.11682200 Hartree integrate/restrict (130.93811s) started
T02 << 1463110113.45712709 Hartree integrate/restrict (131.27841s) stopped
T02 >> 1463110113.45722389 Atomic (3358.58363s) started
T02 >> 1463110113.46027994 XC Correction (0.01264s) started
T02 << 1463110113.46029806 XC Correction (0.01266s) stopped
T02 << 1463110125.69469094 Atomic (3370.82109s) stopped
T02 >> 1463110125.69482303 Communicate (2528.34454s) started
T02 << 1463110135.94153595 Communicate (2538.59125s) stopped
T02 << 1463110135.94157195 Hamiltonian (17418.26605s) stopped
T02 >> 1463110135.94159698 LCAO eigensolver (29147.46064s) started
T02 >> 1463110135.94161010 Potential matrix (615.65657s) started
T02 << 1463110137.39211202 Potential matrix (617.10707s) stopped
T02 >> 1463110137.39218092 DistributedAtomicCorrection (335.71872s) started
T02 << 1463110138.24688411 DistributedAtomicCorrection (336.57342s) stopped
T02 >> 1463110138.24699306 Distribute overlap matrix (3018.77383s) started
T02 >> 1463110138.24701595 blocked summation (2231.23486s) started
T02 << 1463110144.10876012 blocked summation (2237.09661s) stopped
T02 >> 1463110144.11807299 Scalapack redistribute (783.41443s) started
T02 << 1463110145.56967211 Scalapack redistribute (784.86603s) stopped
T02 << 1463110145.56975889 Distribute overlap matrix (3026.09659s) stopped
T02 >> 1463110145.57407594 Blacs Orbital Layouts (23985.53960s) started
T02 >> 1463110145.58258700 General diagonalize (23853.00360s) started
T02 << 1463110204.06694794 General diagonalize (23911.48796s) stopped
T02 >> 1463110204.06699204 Redistribute coefs (2.05048s) started
T02 << 1463110204.07173800 Redistribute coefs (2.05523s) stopped
T02 >> 1463110204.07177711 Send coefs to domains (126.78872s) started
T02 << 1463110204.23560596 Send coefs to domains (126.95255s) stopped
T02 << 1463110204.23594999 Blacs Orbital Layouts (24044.20147s) stopped
T02 >> 1463110204.23598695 Calculate projections (1189.70801s) started
T02 << 1463110207.10288811 Calculate projections (1192.57491s) stopped
T02 << 1463110207.10323095 LCAO eigensolver (29218.62227s) stopped
T02 >> 1463110208.15371704 Density (6531.54407s) started
T02 >> 1463110208.15373206 Pseudo density (5394.63367s) started
T02 >> 1463110208.15629196 Calculate density matrix (4924.14209s) started
T02 << 1463110223.19502711 Calculate density matrix (4939.18083s) stopped
T02 >> 1463110223.19508195 Construct density (463.51170s) started
T02 << 1463110224.53832603 Construct density (464.85495s) stopped
T02 >> 1463110224.55291605 Symmetrize density (0.02863s) started
T02 << 1463110224.55297089 Symmetrize density (0.02868s) stopped
T02 << 1463110224.55493593 Pseudo density (5411.03488s) stopped
T02 >> 1463110224.55499101 Atomic density matrices (996.32073s) started
T02 << 1463110227.46152902 Atomic density matrices (999.22727s) stopped
T02 >> 1463110227.46157598 Multipole moments (4.21636s) started
T02 << 1463110227.47643900 Multipole moments (4.23123s) stopped
T02 >> 1463110227.47646308 Normalize (2.21088s) started
T02 << 1463110227.48224497 Normalize (2.21666s) stopped
T02 >> 1463110227.48232698 Mix (134.13486s) started
T02 << 1463110227.88910007 Mix (134.54163s) stopped
T02 << 1463110227.88914704 Density (6551.27950s) stopped
T02 >> 1463110227.88917089 Hamiltonian (17418.26606s) started
T02 >> 1463110227.88918495 vbar (8.34949s) started
T02 << 1463110227.90436506 vbar (8.36467s) stopped
T02 >> 1463110227.90446305 XC 3D grid (9611.71662s) started
T02 >> 1463110228.50610995 van der Waals (9298.65193s) started
T02 >> 1463110228.60961795 semilocal (1869.91473s) started
T02 << 1463110233.95702291 semilocal (1875.26214s) stopped
T02 >> 1463110234.02918696 redistribute (950.32769s) started
T02 << 1463110235.10550404 redistribute (951.40401s) stopped
T02 >> 1463110235.10561490 libvdwxc nonlocal (6417.16233s) started
T02 << 1463110253.55382991 libvdwxc nonlocal (6435.61054s) stopped
T02 >> 1463110253.55388689 redistribute (951.40404s) started
T02 << 1463110255.38952899 redistribute (953.23968s) stopped
T02 << 1463110255.39158297 van der Waals (9325.53741s) stopped
T02 << 1463110255.81322503 XC 3D grid (9639.62538s) stopped
T02 >> 1463110255.81326795 Poisson (1757.41026s) started
T02 << 1463110261.67335796 Poisson (1763.27035s) stopped
T02 >> 1463110261.67343593 Hartree integrate/restrict (131.27846s) started
T02 << 1463110261.70756507 Hartree integrate/restrict (131.31259s) stopped
T02 >> 1463110261.70767689 Hartree integrate/restrict (131.31266s) started
T02 << 1463110262.05641699 Hartree integrate/restrict (131.66140s) stopped
T02 >> 1463110262.05650306 Atomic (3370.82112s) started
T02 >> 1463110262.05918503 XC Correction (0.01268s) started
T02 << 1463110262.05920911 XC Correction (0.01270s) stopped
T02 << 1463110274.29117107 Atomic (3383.05579s) stopped
T02 >> 1463110274.29128790 Communicate (2538.59128s) started
T02 << 1463110284.65953207 Communicate (2548.95952s) stopped
T02 << 1463110284.65956903 Hamiltonian (17475.03646s) stopped
T02 >> 1463110284.65959406 LCAO eigensolver (29218.62229s) started
T02 >> 1463110284.65960693 Potential matrix (617.10711s) started
T02 << 1463110286.11641693 Potential matrix (618.56392s) stopped
T02 >> 1463110286.11651301 DistributedAtomicCorrection (336.57346s) started
T02 << 1463110286.96980000 DistributedAtomicCorrection (337.42674s) stopped
T02 >> 1463110286.96990490 Distribute overlap matrix (3026.09661s) started
T02 >> 1463110286.96992898 blocked summation (2237.09664s) started
T02 << 1463110292.98328090 blocked summation (2243.10999s) stopped
T02 >> 1463110292.99370289 Scalapack redistribute (784.86608s) started
T02 << 1463110294.28223705 Scalapack redistribute (786.15462s) stopped
T02 << 1463110294.28233600 Distribute overlap matrix (3033.40904s) stopped
T02 >> 1463110294.28646302 Blacs Orbital Layouts (24044.20149s) started
T02 >> 1463110294.29500103 General diagonalize (23911.48799s) started
T02 << 1463110353.77657294 General diagonalize (23970.96957s) stopped
T02 >> 1463110353.77662492 Redistribute coefs (2.05526s) started
T02 << 1463110353.78224707 Redistribute coefs (2.06088s) stopped
T02 >> 1463110353.78229403 Send coefs to domains (126.95258s) started
T02 << 1463110353.89764309 Send coefs to domains (127.06793s) stopped
T02 << 1463110353.89811611 Blacs Orbital Layouts (24103.81314s) stopped
T02 >> 1463110353.89815497 Calculate projections (1192.57496s) started
T02 << 1463110356.76068997 Calculate projections (1195.43750s) stopped
T02 << 1463110356.76114392 LCAO eigensolver (29290.72384s) stopped
T02 >> 1463110357.81387305 Density (6551.27951s) started
T02 >> 1463110357.81388903 Pseudo density (5411.03492s) started
T02 >> 1463110357.81685805 Calculate density matrix (4939.18086s) started
T02 << 1463110372.60426903 Calculate density matrix (4953.96828s) stopped
T02 >> 1463110372.60432911 Construct density (464.85499s) started
T02 << 1463110373.94875097 Construct density (466.19941s) stopped
T02 >> 1463110373.96526098 Symmetrize density (0.02870s) started
T02 << 1463110373.96532989 Symmetrize density (0.02877s) stopped
T02 << 1463110373.96761107 Pseudo density (5427.18864s) stopped
T02 >> 1463110373.96768093 Atomic density matrices (999.22729s) started
T02 << 1463110376.87853098 Atomic density matrices (1002.13814s) stopped
T02 >> 1463110376.87858105 Multipole moments (4.23124s) started
T02 << 1463110376.89317203 Multipole moments (4.24583s) stopped
T02 >> 1463110376.89319706 Normalize (2.21673s) started
T02 << 1463110376.90043998 Normalize (2.22397s) stopped
T02 >> 1463110376.90049005 Mix (134.54167s) started
T02 << 1463110377.27794695 Mix (134.91913s) stopped
T02 << 1463110377.27798510 Density (6570.74363s) stopped
T02 >> 1463110377.27801299 Hamiltonian (17475.03647s) started
T02 >> 1463110377.27802801 vbar (8.36473s) started
T02 << 1463110377.30416799 vbar (8.39087s) stopped
T02 >> 1463110377.30431199 XC 3D grid (9639.62541s) started
T02 >> 1463110377.75616598 van der Waals (9325.53748s) started
T02 >> 1463110377.86936593 semilocal (1875.26224s) started
T02 << 1463110383.33299994 semilocal (1880.72587s) stopped
T02 >> 1463110383.40196896 redistribute (953.23973s) started
T02 << 1463110384.32679296 redistribute (954.16455s) stopped
T02 >> 1463110384.32695293 libvdwxc nonlocal (6435.61058s) started
T02 << 1463110402.97851610 libvdwxc nonlocal (6454.26214s) stopped
T02 >> 1463110402.97859907 redistribute (954.16459s) started
T02 << 1463110404.58181190 redistribute (955.76780s) stopped
T02 << 1463110404.58332992 van der Waals (9352.36464s) stopped
T02 << 1463110404.98839307 XC 3D grid (9667.30949s) stopped
T02 >> 1463110404.98844099 Poisson (1763.27041s) started
T02 << 1463110409.40855193 Poisson (1767.69052s) stopped
T02 >> 1463110409.40867591 Hartree integrate/restrict (131.66144s) started
T02 << 1463110409.44800901 Hartree integrate/restrict (131.70078s) stopped
T02 >> 1463110409.44809508 Hartree integrate/restrict (131.70083s) started
T02 << 1463110409.77911901 Hartree integrate/restrict (132.03186s) stopped
T02 >> 1463110409.77921891 Atomic (3383.05581s) started
T02 >> 1463110409.78242707 XC Correction (0.01271s) started
T02 << 1463110409.78244305 XC Correction (0.01273s) stopped
T02 << 1463110421.97371697 Atomic (3395.25031s) stopped
T02 >> 1463110421.97386098 Communicate (2548.95955s) started
T02 << 1463110432.15518403 Communicate (2559.14087s) stopped
T02 << 1463110432.15521502 Hamiltonian (17529.91367s) stopped
T02 >> 1463110432.15523791 LCAO eigensolver (29290.72386s) started
T02 >> 1463110432.15525103 Potential matrix (618.56399s) started
T02 << 1463110433.59636998 Potential matrix (620.00511s) stopped
T02 >> 1463110433.59645700 DistributedAtomicCorrection (337.42678s) started
T02 << 1463110434.45899105 DistributedAtomicCorrection (338.28932s) stopped
T02 >> 1463110434.45912409 Distribute overlap matrix (3033.40905s) started
T02 >> 1463110434.45915103 blocked summation (2243.11002s) started
T02 << 1463110440.30139995 blocked summation (2248.95227s) stopped
T02 >> 1463110440.31205702 Scalapack redistribute (786.15468s) started
T02 << 1463110441.79824996 Scalapack redistribute (787.64087s) stopped
T02 << 1463110441.79835892 Distribute overlap matrix (3040.74829s) stopped
T02 >> 1463110441.80268598 Blacs Orbital Layouts (24103.81316s) started
T02 >> 1463110441.81112790 General diagonalize (23970.96961s) started
T02 << 1463110501.66815710 General diagonalize (24030.82664s) stopped
T02 >> 1463110501.66820908 Redistribute coefs (2.06092s) started
T02 << 1463110501.67337298 Redistribute coefs (2.06608s) stopped
T02 >> 1463110501.67342210 Send coefs to domains (127.06797s) started
T02 << 1463110501.99984694 Send coefs to domains (127.39440s) stopped
T02 << 1463110502.00027895 Blacs Orbital Layouts (24164.01076s) stopped
T02 >> 1463110502.00031996 Calculate projections (1195.43756s) started
T02 << 1463110504.86342812 Calculate projections (1198.30067s) stopped
T02 << 1463110504.86379290 LCAO eigensolver (29363.43242s) stopped
T02 >> 1463110505.92235398 Density (6570.74364s) started
T02 >> 1463110505.92237091 Pseudo density (5427.18870s) started
T02 >> 1463110505.92489910 Calculate density matrix (4953.96832s) started
T02 << 1463110520.19942808 Calculate density matrix (4968.24285s) stopped
T02 >> 1463110520.19949794 Construct density (466.19947s) started
T02 << 1463110521.54557896 Construct density (467.54555s) stopped
T02 >> 1463110521.56220794 Symmetrize density (0.02879s) started
T02 << 1463110521.56227708 Symmetrize density (0.02886s) stopped
T02 << 1463110521.56455207 Pseudo density (5442.83088s) stopped
T02 >> 1463110521.56461811 Atomic density matrices (1002.13817s) started
T02 << 1463110524.39709091 Atomic density matrices (1004.97064s) stopped
T02 >> 1463110524.39714289 Multipole moments (4.24585s) started
T02 << 1463110524.41166806 Multipole moments (4.26038s) stopped
T02 >> 1463110524.41169310 Normalize (2.22401s) started
T02 << 1463110524.41788101 Normalize (2.23019s) stopped
T02 >> 1463110524.41792798 Mix (134.91917s) started
T02 << 1463110524.83799601 Mix (135.33924s) stopped
T02 << 1463110524.83806705 Density (6589.65935s) stopped
T02 >> 1463110524.83809710 Hamiltonian (17529.91369s) started
T02 >> 1463110524.83811307 vbar (8.39095s) started
T02 << 1463110524.86135793 vbar (8.41419s) stopped
T02 >> 1463110524.86148810 XC 3D grid (9667.30953s) started
T02 >> 1463110525.34011197 van der Waals (9352.36468s) started
T02 >> 1463110525.45399904 semilocal (1880.72596s) started
T02 << 1463110530.89940691 semilocal (1886.17137s) stopped
T02 >> 1463110530.96748495 redistribute (955.76785s) started
T02 << 1463110531.88803005 redistribute (956.68840s) stopped
T02 >> 1463110531.88818693 libvdwxc nonlocal (6454.26220s) started
T02 << 1463110550.65579891 libvdwxc nonlocal (6473.02981s) stopped
T02 >> 1463110550.65587807 redistribute (956.68844s) started
T02 << 1463110552.28451610 redistribute (958.31707s) stopped
T02 << 1463110552.28659391 van der Waals (9379.31117s) stopped
T02 << 1463110552.70211601 XC 3D grid (9695.15016s) stopped
T02 >> 1463110552.70216894 Poisson (1767.69061s) started
T02 << 1463110557.26233602 Poisson (1772.25078s) stopped
T02 >> 1463110557.26241207 Hartree integrate/restrict (132.03190s) started
T02 << 1463110557.30130696 Hartree integrate/restrict (132.07079s) stopped
T02 >> 1463110557.30136800 Hartree integrate/restrict (132.07084s) started
T02 << 1463110557.64673710 Hartree integrate/restrict (132.41620s) stopped
T02 >> 1463110557.64688301 Atomic (3395.25034s) started
T02 >> 1463110557.65049005 XC Correction (0.01274s) started
T02 << 1463110557.65052390 XC Correction (0.01278s) stopped
T02 << 1463110569.29325104 Atomic (3406.89671s) stopped
T02 >> 1463110569.29339790 Communicate (2559.14089s) started
T02 << 1463110579.40037394 Communicate (2569.24786s) stopped
T02 << 1463110579.40041208 Hamiltonian (17584.47600s) stopped
T02 >> 1463110579.40043807 LCAO eigensolver (29363.43244s) started
T02 >> 1463110579.40045094 Potential matrix (620.00516s) started
T02 << 1463110580.83838892 Potential matrix (621.44309s) stopped
T02 >> 1463110580.83847594 DistributedAtomicCorrection (338.28936s) started
T02 << 1463110581.70288610 DistributedAtomicCorrection (339.15377s) stopped
T02 >> 1463110581.70301890 Distribute overlap matrix (3040.74830s) started
T02 >> 1463110581.70304489 blocked summation (2248.95231s) started
T02 << 1463110587.55920792 blocked summation (2254.80847s) stopped
T02 >> 1463110587.56864595 Scalapack redistribute (787.64094s) started
T02 << 1463110589.05602694 Scalapack redistribute (789.12832s) stopped
T02 << 1463110589.05612993 Distribute overlap matrix (3048.10141s) stopped
T02 >> 1463110589.06067991 Blacs Orbital Layouts (24164.01078s) started
T02 >> 1463110589.06906605 General diagonalize (24030.82668s) started
T02 << 1463110647.21212912 General diagonalize (24088.96974s) stopped
T02 >> 1463110647.21218109 Redistribute coefs (2.06612s) started
T02 << 1463110647.21728706 Redistribute coefs (2.07123s) stopped
T02 >> 1463110647.21733499 Send coefs to domains (127.39445s) started
T02 << 1463110647.32441711 Send coefs to domains (127.50153s) stopped
T02 << 1463110647.32484698 Blacs Orbital Layouts (24222.27494s) stopped
T02 >> 1463110647.32489705 Calculate projections (1198.30073s) started
T02 << 1463110650.18817401 Calculate projections (1201.16401s) stopped
T02 << 1463110650.18852901 LCAO eigensolver (29434.22053s) stopped
T02 << 1463110651.25044394 SCF-cycle (54161.60453s) stopped
T02 >> 1463110655.66049600 Force calculation (6985.66196s) started
T02 >> 1463110655.66055202 LCAO forces (5636.74948s) started
T02 >> 1463110655.66091299 Initial (0.00187s) started
T02 << 1463110655.66092491 Initial (0.00188s) stopped
T02 >> 1463110655.66801000 Get density matrix (3008.04349s) started
T02 << 1463110664.85099292 Get density matrix (3017.22647s) stopped
T02 >> 1463110664.85107899 Potential (788.92986s) started
T02 << 1463110674.70578098 Potential (798.78456s) stopped
T02 >> 1463110674.70584989 Get density matrix (3017.22654s) started
T02 << 1463110703.61537290 Get density matrix (3046.13606s) stopped
T02 >> 1463110703.61546111 Prepare TCI loop (211.50251s) started
T02 >> 1463110703.61601710 Get neighbors (175.05751s) started
T02 << 1463110706.00853491 Get neighbors (177.45003s) stopped
T02 >> 1463110706.00883889 broadcast dH (36.34873s) started
T02 << 1463110706.50797510 broadcast dH (36.84787s) stopped
T02 << 1463110706.50802302 Prepare TCI loop (214.39507s) stopped
T02 >> 1463110706.50804305 Not so complicated loop (521.91214s) started
T02 << 1463110713.19099092 Not so complicated loop (528.59508s) stopped
T02 >> 1463110713.34168005 Complicated loop (1093.89942s) started
T02 << 1463110727.29077005 Complicated loop (1107.84851s) stopped
T02 >> 1463110727.30375910 Wait for sum (0.00884s) started
T02 << 1463110727.30385399 Wait for sum (0.00894s) stopped
T02 << 1463110727.30386806 LCAO forces (5708.39279s) stopped
T02 << 1463110743.35701895 Force calculation (7073.35848s) stopped
T02 >> 1463110743.37718391 Initialization (11317.22060s) started
T02 << 1463110743.37737989 Initialization (11317.22080s) stopped
T02 >> 1463110743.37763405 Initialization (11317.22082s) started
T02 << 1463110743.37777710 Initialization (11317.22096s) stopped
T02 >> 1463110743.37791300 Initialization (11317.22097s) started
T02 << 1463110743.37804794 Initialization (11317.22111s) stopped
T02 >> 1463110763.72191906 Initialization (11317.22113s) started
T02 >> 1463110763.82699800 Basic WFS set positions (10.89426s) started
T02 >> 1463110763.82702589 Redistribute (0.03194s) started
T02 << 1463110763.82716489 Redistribute (0.03208s) stopped
T02 << 1463110763.99355888 Basic WFS set positions (11.06082s) stopped
T02 >> 1463110763.99360895 Basis functions set positions (181.74109s) started
T02 << 1463110766.32546401 Basis functions set positions (184.07295s) stopped
T02 >> 1463110766.33033609 TCI: Calculate S, T, P (1685.97071s) started
T02 << 1463110789.29208899 TCI: Calculate S, T, P (1708.93246s) stopped
T02 >> 1463110789.29221606 blocked summation (3056.25501s) started
T02 << 1463110833.95059395 blocked summation (3100.91338s) stopped
T02 >> 1463110833.95999599 Scalapack redistribute (416.68635s) started
T02 << 1463110839.82694888 Scalapack redistribute (422.55330s) stopped
T02 >> 1463110839.82800198 blocked summation (3100.91342s) started
T02 << 1463110840.96767402 blocked summation (3102.05310s) stopped
T02 >> 1463110840.97727489 Scalapack redistribute (422.55336s) started
T02 << 1463110841.26767111 Scalapack redistribute (422.84376s) stopped
T02 >> 1463110841.26989388 Redistribute (0.11991s) started
T02 << 1463110841.27072406 Redistribute (0.12074s) stopped
T02 >> 1463110843.10248303 Redistribute (0.12075s) started
T02 << 1463110843.10315704 Redistribute (0.12143s) stopped
T02 >> 1463110843.11955595 LCAO WFS Initialize (5801.31938s) started
T02 >> 1463110843.11961007 Density initialize from wavefunctions (1175.45637s) started
T02 >> 1463110843.12373495 Calculate density matrix (807.01079s) started
T02 << 1463110853.07247400 Calculate density matrix (816.95953s) stopped
T02 >> 1463110853.07254004 Construct density (108.50523s) started
T02 << 1463110854.40983391 Construct density (109.84252s) stopped
T02 >> 1463110854.42412710 Symmetrize density (0.00661s) started
T02 << 1463110854.42419600 Symmetrize density (0.00668s) stopped
T02 << 1463110857.58486295 Density initialize from wavefunctions (1189.92162s) stopped
T02 >> 1463110857.58522105 Hamiltonian (4624.85995s) started
T02 >> 1463110857.58524108 vbar (1.94087s) started
T02 << 1463110857.61517406 vbar (1.97080s) stopped
T02 >> 1463110857.61526394 XC 3D grid (2275.40980s) started
T02 >> 1463110858.16883206 van der Waals (2201.71392s) started
T02 >> 1463110858.27901006 semilocal (447.17172s) started
T02 << 1463110863.70518804 semilocal (452.59790s) stopped
T02 >> 1463110863.77214909 redistribute (219.94132s) started
T02 << 1463110864.71294808 redistribute (220.88212s) stopped
T02 >> 1463110864.71311402 libvdwxc nonlocal (1520.12767s) started
T02 << 1463110883.30023193 libvdwxc nonlocal (1538.71478s) stopped
T02 >> 1463110883.30028796 redistribute (220.88216s) started
T02 << 1463110884.88955402 redistribute (222.47143s) stopped
T02 << 1463110884.89122295 van der Waals (2228.43631s) stopped
T02 << 1463110885.31778908 XC 3D grid (2303.11233s) stopped
T02 >> 1463110885.31783795 Poisson (840.15995s) started
T02 << 1463110895.00573802 Poisson (849.84785s) stopped
T02 >> 1463110895.00583696 Hartree integrate/restrict (31.24291s) started
T02 << 1463110895.04537606 Hartree integrate/restrict (31.28245s) stopped
T02 >> 1463110895.04542994 Hartree integrate/restrict (31.28248s) started
T02 << 1463110895.38795996 Hartree integrate/restrict (31.62501s) stopped
T02 >> 1463110895.38803792 Atomic (855.30239s) started
T02 >> 1463110895.39172912 XC Correction (0.00317s) started
T02 << 1463110895.39175701 XC Correction (0.00320s) stopped
T02 << 1463110907.61317611 Atomic (867.52753s) stopped
T02 >> 1463110907.61337209 Communicate (620.75189s) started
T02 << 1463110918.10906911 Communicate (631.24759s) stopped
T02 << 1463110918.10910606 Hamiltonian (4685.38383s) stopped
T02 << 1463110918.10911989 LCAO WFS Initialize (5876.30894s) stopped
T02 << 1463110918.12155390 Initialization (11471.62077s) stopped
T02 >> 1463110918.14935398 SCF-cycle (54161.60455s) started
T02 >> 1463110918.14940596 LCAO eigensolver (29434.22054s) started
T02 >> 1463110918.14941907 Potential matrix (621.44314s) started
T02 << 1463110919.59474993 Potential matrix (622.88847s) stopped
T02 >> 1463110919.59482408 DistributedAtomicCorrection (339.15381s) started
T02 << 1463110920.42617512 DistributedAtomicCorrection (339.98516s) stopped
T02 >> 1463110920.42621994 Distribute overlap matrix (3048.10142s) started
T02 >> 1463110920.42626691 blocked summation (2254.80851s) started
T02 << 1463110926.28190303 blocked summation (2260.66414s) stopped
T02 >> 1463110926.29166794 Scalapack redistribute (789.12838s) started
T02 << 1463110927.72678089 Scalapack redistribute (790.56349s) stopped
T02 << 1463110927.72686410 Distribute overlap matrix (3055.40207s) stopped
T02 >> 1463110927.73117709 Blacs Orbital Layouts (24222.27496s) started
T02 >> 1463110927.73930001 General diagonalize (24088.96978s) started
T02 << 1463110982.60806704 General diagonalize (24143.83855s) stopped
T02 >> 1463110982.60811090 Redistribute coefs (2.07126s) started
T02 << 1463110982.61271405 Redistribute coefs (2.07587s) stopped
T02 >> 1463110982.61275411 Send coefs to domains (127.50158s) started
T02 << 1463110984.17612290 Send coefs to domains (129.06495s) stopped
T02 << 1463110984.17655706 Blacs Orbital Layouts (24278.72034s) stopped
T02 >> 1463110984.17659497 Calculate projections (1201.16407s) started
T02 << 1463110987.05140710 Calculate projections (1204.03888s) stopped
T02 << 1463110987.05176592 LCAO eigensolver (29503.12290s) stopped
T02 >> 1463110988.13448906 Density (6589.65937s) started
T02 >> 1463110988.13450408 Pseudo density (5442.83093s) started
T02 >> 1463110988.13684893 Calculate density matrix (4968.24289s) started
T02 << 1463111002.30325508 Calculate density matrix (4982.40930s) stopped
T02 >> 1463111002.30335307 Construct density (467.54562s) started
T02 << 1463111003.64339995 Construct density (468.88566s) stopped
T02 >> 1463111003.66006899 Symmetrize density (0.02888s) started
T02 << 1463111003.66012406 Symmetrize density (0.02893s) stopped
T02 << 1463111003.66235304 Pseudo density (5458.35878s) stopped
T02 >> 1463111003.66240692 Atomic density matrices (1004.97067s) started
T02 << 1463111006.50879407 Atomic density matrices (1007.81706s) stopped
T02 >> 1463111006.50884008 Multipole moments (4.26039s) started
T02 << 1463111006.52456403 Multipole moments (4.27612s) stopped
T02 >> 1463111006.52458811 Normalize (2.23023s) started
T02 << 1463111006.53072000 Normalize (2.23636s) stopped
T02 >> 1463111006.53076410 Mix (135.33930s) started
T02 << 1463111006.96807790 Mix (135.77662s) stopped
T02 << 1463111006.96813607 Density (6608.49301s) stopped
T02 >> 1463111006.96816611 Hamiltonian (17584.47601s) started
T02 >> 1463111006.96817994 vbar (8.41427s) started
T02 << 1463111006.98679209 vbar (8.43288s) stopped
T02 >> 1463111006.98691297 XC 3D grid (9695.15020s) started
T02 >> 1463111007.62561297 van der Waals (9379.31127s) started
T02 >> 1463111007.73368692 semilocal (1886.17144s) started
T02 << 1463111013.17303300 semilocal (1891.61078s) stopped
T02 >> 1463111013.24183393 redistribute (958.31713s) started
T02 << 1463111014.14960408 redistribute (959.22490s) stopped
T02 >> 1463111014.14964890 libvdwxc nonlocal (6473.02987s) started
T02 << 1463111032.60533595 libvdwxc nonlocal (6491.48555s) stopped
T02 >> 1463111032.60540390 redistribute (959.22493s) started
T02 << 1463111034.54096103 redistribute (961.16049s) stopped
T02 << 1463111034.54254889 van der Waals (9406.22820s) stopped
T02 << 1463111034.97790694 XC 3D grid (9723.14119s) stopped
T02 >> 1463111034.97794890 Poisson (1772.25083s) started
T02 << 1463111039.49523211 Poisson (1776.76811s) stopped
T02 >> 1463111039.49532890 Hartree integrate/restrict (132.41627s) started
T02 << 1463111039.53281689 Hartree integrate/restrict (132.45376s) stopped
T02 >> 1463111039.53295207 Hartree integrate/restrict (132.45386s) started
T02 << 1463111039.86572695 Hartree integrate/restrict (132.78663s) stopped
T02 >> 1463111039.86580610 Atomic (3406.89674s) started
T02 >> 1463111039.86852098 XC Correction (0.01279s) started
T02 << 1463111039.86854100 XC Correction (0.01281s) stopped
T02 << 1463111052.08044100 Atomic (3419.11137s) stopped
T02 >> 1463111052.08056593 Communicate (2569.24789s) started
T02 << 1463111062.67713094 Communicate (2579.84446s) stopped
T02 << 1463111062.67716098 Hamiltonian (17640.18501s) stopped
T02 >> 1463111062.67718291 LCAO eigensolver (29503.12292s) started
T02 >> 1463111062.67719603 Potential matrix (622.88851s) started
T02 << 1463111064.12300611 Potential matrix (624.33433s) stopped
T02 >> 1463111064.12307501 DistributedAtomicCorrection (339.98520s) started
T02 << 1463111064.94676590 DistributedAtomicCorrection (340.80889s) stopped
T02 >> 1463111064.94686699 Distribute overlap matrix (3055.40208s) started
T02 >> 1463111064.94689107 blocked summation (2260.66417s) started
T02 << 1463111070.79774094 blocked summation (2266.51502s) stopped
T02 >> 1463111070.80693412 Scalapack redistribute (790.56354s) started
T02 << 1463111072.23110509 Scalapack redistribute (791.98771s) stopped
T02 << 1463111072.23119593 Distribute overlap matrix (3062.68641s) stopped
T02 >> 1463111072.23564291 Blacs Orbital Layouts (24278.72037s) started
T02 >> 1463111072.24387002 General diagonalize (24143.83859s) started
T02 << 1463111130.95817590 General diagonalize (24202.55289s) stopped
T02 >> 1463111130.95822906 Redistribute coefs (2.07590s) started
T02 << 1463111130.96384597 Redistribute coefs (2.08152s) stopped
T02 >> 1463111130.96389389 Send coefs to domains (129.06502s) started
T02 << 1463111132.12094688 Send coefs to domains (130.22208s) stopped
T02 << 1463111132.12143612 Blacs Orbital Layouts (24338.60616s) stopped
T02 >> 1463111132.12148809 Calculate projections (1204.03893s) started
T02 << 1463111134.98792911 Calculate projections (1206.90538s) stopped
T02 << 1463111134.98828292 LCAO eigensolver (29575.43402s) stopped
T02 >> 1463111136.07859111 Density (6608.49303s) started
T02 >> 1463111136.07860589 Pseudo density (5458.35883s) started
T02 >> 1463111136.08143592 Calculate density matrix (4982.40937s) started
T02 << 1463111150.34258699 Calculate density matrix (4996.67052s) stopped
T02 >> 1463111150.34269309 Construct density (468.88572s) started
T02 << 1463111151.67631197 Construct density (470.21934s) stopped
T02 >> 1463111151.69245100 Symmetrize density (0.02895s) started
T02 << 1463111151.69250607 Symmetrize density (0.02900s) stopped
T02 << 1463111151.69473410 Pseudo density (5473.97495s) stopped
T02 >> 1463111151.69478893 Atomic density matrices (1007.81708s) started
T02 << 1463111154.57681108 Atomic density matrices (1010.69911s) stopped
T02 >> 1463111154.57685709 Multipole moments (4.27614s) started
T02 << 1463111154.59242511 Multipole moments (4.29170s) stopped
T02 >> 1463111154.59244800 Normalize (2.23639s) started
T02 << 1463111154.59874511 Normalize (2.24269s) stopped
T02 >> 1463111154.59879804 Mix (135.77668s) started
T02 << 1463111154.99830008 Mix (136.17618s) stopped
T02 << 1463111154.99834895 Density (6627.41279s) stopped
T02 >> 1463111154.99837303 Hamiltonian (17640.18502s) started
T02 >> 1463111154.99838591 vbar (8.43294s) started
T02 << 1463111155.01558399 vbar (8.45014s) stopped
T02 >> 1463111155.01568794 XC 3D grid (9723.14122s) started
T02 >> 1463111155.60833192 van der Waals (9406.22825s) started
T02 >> 1463111155.71295691 semilocal (1891.61089s) started
T02 << 1463111161.14477801 semilocal (1897.04271s) stopped
T02 >> 1463111161.21380711 redistribute (961.16056s) started
T02 << 1463111162.15105510 redistribute (962.09781s) stopped
T02 >> 1463111162.15117097 libvdwxc nonlocal (6491.48561s) started
T02 << 1463111181.02106690 libvdwxc nonlocal (6510.35550s) stopped
T02 >> 1463111181.02113795 redistribute (962.09784s) started
T02 << 1463111183.20254207 redistribute (964.27925s) stopped
T02 << 1463111183.20397210 van der Waals (9433.82389s) stopped
T02 << 1463111183.62596703 XC 3D grid (9751.75150s) stopped
T02 >> 1463111183.62600899 Poisson (1776.76819s) started
T02 << 1463111188.16357589 Poisson (1781.30576s) stopped
T02 >> 1463111188.16367507 Hartree integrate/restrict (132.78667s) started
T02 << 1463111188.19556093 Hartree integrate/restrict (132.81856s) stopped
T02 >> 1463111188.19569302 Hartree integrate/restrict (132.81865s) started
T02 << 1463111188.55968404 Hartree integrate/restrict (133.18264s) stopped
T02 >> 1463111188.55978608 Atomic (3419.11139s) started
T02 >> 1463111188.56250405 XC Correction (0.01282s) started
T02 << 1463111188.56252503 XC Correction (0.01284s) stopped
T02 << 1463111200.79734302 Atomic (3431.34895s) stopped
T02 >> 1463111200.79746199 Communicate (2579.84448s) started
T02 << 1463111211.17531991 Communicate (2590.22233s) stopped
T02 << 1463111211.17534900 Hamiltonian (17696.36200s) stopped
T02 >> 1463111211.17536998 LCAO eigensolver (29575.43404s) started
T02 >> 1463111211.17538190 Potential matrix (624.33436s) started
T02 << 1463111212.62081194 Potential matrix (625.77979s) stopped
T02 >> 1463111212.62089610 DistributedAtomicCorrection (340.80893s) started
T02 << 1463111213.42647696 DistributedAtomicCorrection (341.61451s) stopped
T02 >> 1463111213.42655492 Distribute overlap matrix (3062.68642s) started
T02 >> 1463111213.42657804 blocked summation (2266.51505s) started
T02 << 1463111219.31223798 blocked summation (2272.40071s) stopped
T02 >> 1463111219.32122993 Scalapack redistribute (791.98776s) started
T02 << 1463111220.77837396 Scalapack redistribute (793.44491s) stopped
T02 << 1463111220.77845001 Distribute overlap matrix (3070.03831s) stopped
T02 >> 1463111220.78288102 Blacs Orbital Layouts (24338.60618s) started
T02 >> 1463111220.79119396 General diagonalize (24202.55293s) started
T02 << 1463111276.22285891 General diagonalize (24257.98460s) stopped
T02 >> 1463111276.22291207 Redistribute coefs (2.08155s) started
T02 << 1463111276.22814488 Redistribute coefs (2.08679s) stopped
T02 >> 1463111276.22819304 Send coefs to domains (130.22216s) started
T02 << 1463111278.20425105 Send coefs to domains (132.19822s) stopped
T02 << 1463111278.20461011 Blacs Orbital Layouts (24396.02791s) stopped
T02 >> 1463111278.20465302 Calculate projections (1206.90543s) started
T02 << 1463111281.07453990 Calculate projections (1209.77531s) stopped
T02 << 1463111281.07472110 LCAO eigensolver (29645.33339s) stopped
T02 >> 1463111282.13412094 Density (6627.41280s) started
T02 >> 1463111282.13413596 Pseudo density (5473.97500s) started
T02 >> 1463111282.13722110 Calculate density matrix (4996.67059s) started
T02 << 1463111296.39950991 Calculate density matrix (5010.93288s) stopped
T02 >> 1463111296.39956403 Construct density (470.21939s) started
T02 << 1463111297.74193001 Construct density (471.56175s) stopped
T02 >> 1463111297.75807405 Symmetrize density (0.02902s) started
T02 << 1463111297.75812888 Symmetrize density (0.02908s) stopped
T02 << 1463111297.76035690 Pseudo density (5489.60122s) stopped
T02 >> 1463111297.76041198 Atomic density matrices (1010.69913s) started
T02 << 1463111300.68398905 Atomic density matrices (1013.62271s) stopped
T02 >> 1463111300.68403506 Multipole moments (4.29172s) started
T02 << 1463111300.69919395 Multipole moments (4.30688s) stopped
T02 >> 1463111300.69921708 Normalize (2.24273s) started
T02 << 1463111300.70646191 Normalize (2.24997s) stopped
T02 >> 1463111300.70653009 Mix (136.17623s) started
T02 << 1463111301.09807491 Mix (136.56777s) stopped
T02 << 1463111301.09812808 Density (6646.37681s) stopped
T02 >> 1463111301.09815502 Hamiltonian (17696.36201s) started
T02 >> 1463111301.09817004 vbar (8.45020s) started
T02 << 1463111301.11860704 vbar (8.47064s) stopped
T02 >> 1463111301.11873388 XC 3D grid (9751.75154s) started
T02 >> 1463111301.63443899 van der Waals (9433.82393s) started
T02 >> 1463111301.74022603 semilocal (1897.04278s) started
T02 << 1463111307.11034203 semilocal (1902.41289s) stopped
T02 >> 1463111307.18603802 redistribute (964.27929s) started
T02 << 1463111308.19476008 redistribute (965.28801s) stopped
T02 >> 1463111308.19487691 libvdwxc nonlocal (6510.35555s) started
T02 << 1463111326.39926600 libvdwxc nonlocal (6528.55994s) stopped
T02 >> 1463111326.39933610 redistribute (965.28804s) started
T02 << 1463111328.32385612 redistribute (967.21256s) stopped
T02 << 1463111328.32506204 van der Waals (9460.51455s) stopped
T02 << 1463111328.75174904 XC 3D grid (9779.38455s) stopped
T02 >> 1463111328.75179100 Poisson (1781.30583s) started
T02 << 1463111333.12005997 Poisson (1785.67410s) stopped
T02 >> 1463111333.12015295 Hartree integrate/restrict (133.18270s) started
T02 << 1463111333.15587211 Hartree integrate/restrict (133.21842s) stopped
T02 >> 1463111333.15595198 Hartree integrate/restrict (133.21847s) started
T02 << 1463111333.56312490 Hartree integrate/restrict (133.62564s) stopped
T02 >> 1463111333.56319594 Atomic (3431.34897s) started
T02 >> 1463111333.56590796 XC Correction (0.01286s) started
T02 << 1463111333.56593108 XC Correction (0.01288s) stopped
T02 << 1463111345.65019894 Atomic (3443.43598s) stopped
T02 >> 1463111345.65031695 Communicate (2590.22235s) started
T02 << 1463111356.04245210 Communicate (2600.61449s) stopped
T02 << 1463111356.04248405 Hamiltonian (17751.30634s) stopped
T02 >> 1463111356.04250693 LCAO eigensolver (29645.33341s) started
T02 >> 1463111356.04252005 Potential matrix (625.77984s) started
T02 << 1463111357.49098897 Potential matrix (627.22831s) stopped
T02 >> 1463111357.49105692 DistributedAtomicCorrection (341.61454s) started
T02 << 1463111358.31975198 DistributedAtomicCorrection (342.44323s) stopped
T02 >> 1463111358.31985688 Distribute overlap matrix (3070.03833s) started
T02 >> 1463111358.31988001 blocked summation (2272.40075s) started
T02 << 1463111364.22132802 blocked summation (2278.30219s) stopped
T02 >> 1463111364.23031092 Scalapack redistribute (793.44494s) started
T02 << 1463111365.68743396 Scalapack redistribute (794.90207s) stopped
T02 << 1463111365.68753290 Distribute overlap matrix (3077.40600s) stopped
T02 >> 1463111365.69221902 Blacs Orbital Layouts (24396.02793s) started
T02 >> 1463111365.70056701 General diagonalize (24257.98464s) started
T02 << 1463111421.32761598 General diagonalize (24313.61169s) stopped
T02 >> 1463111421.32766294 Redistribute coefs (2.08682s) started
T02 << 1463111421.33240795 Redistribute coefs (2.09157s) stopped
T02 >> 1463111421.33244801 Send coefs to domains (132.19826s) started
T02 << 1463111422.22557902 Send coefs to domains (133.09139s) stopped
T02 << 1463111422.22597599 Blacs Orbital Layouts (24452.56169s) stopped
T02 >> 1463111422.22601509 Calculate projections (1209.77536s) started
T02 << 1463111425.09635997 Calculate projections (1212.64571s) stopped
T02 << 1463111425.09654093 LCAO eigensolver (29714.38744s) stopped
T02 >> 1463111426.15307093 Density (6646.37682s) started
T02 >> 1463111426.15308595 Pseudo density (5489.60126s) started
T02 >> 1463111426.15600109 Calculate density matrix (5010.93292s) started
T02 << 1463111440.41209793 Calculate density matrix (5025.18901s) stopped
T02 >> 1463111440.41215611 Construct density (471.56181s) started
T02 << 1463111441.75604701 Construct density (472.90570s) stopped
T02 >> 1463111441.77266097 Symmetrize density (0.02909s) started
T02 << 1463111441.77271795 Symmetrize density (0.02915s) stopped
T02 << 1463111441.77495289 Pseudo density (5505.22313s) stopped
T02 >> 1463111441.77500892 Atomic density matrices (1013.62273s) started
T02 << 1463111444.69488311 Atomic density matrices (1016.54261s) stopped
T02 >> 1463111444.69492888 Multipole moments (4.30690s) started
T02 << 1463111444.71018195 Multipole moments (4.32215s) stopped
T02 >> 1463111444.71020603 Normalize (2.25002s) started
T02 << 1463111444.71740294 Normalize (2.25722s) stopped
T02 >> 1463111444.71746492 Mix (136.56782s) started
T02 << 1463111445.14123106 Mix (136.99159s) stopped
T02 << 1463111445.14128709 Density (6665.36504s) stopped
T02 >> 1463111445.14131403 Hamiltonian (17751.30635s) started
T02 >> 1463111445.14132810 vbar (8.47071s) started
T02 << 1463111445.16356397 vbar (8.49295s) stopped
T02 >> 1463111445.16370893 XC 3D grid (9779.38458s) started
T02 >> 1463111445.62498808 van der Waals (9460.51459s) started
T02 >> 1463111445.73263597 semilocal (1902.41301s) started
T02 << 1463111451.11822605 semilocal (1907.79860s) stopped
T02 >> 1463111451.18944907 redistribute (967.21260s) started
T02 << 1463111452.18078804 redistribute (968.20394s) stopped
T02 >> 1463111452.18090200 libvdwxc nonlocal (6528.55999s) started
T02 << 1463111470.47036099 libvdwxc nonlocal (6546.84945s) stopped
T02 >> 1463111470.47040701 redistribute (968.20397s) started
T02 << 1463111472.34418011 redistribute (970.07774s) stopped
T02 << 1463111472.34534907 van der Waals (9487.23496s) stopped
T02 << 1463111472.77045298 XC 3D grid (9806.99133s) stopped
T02 >> 1463111472.77049398 Poisson (1785.67418s) started
T02 << 1463111477.15405989 Poisson (1790.05774s) stopped
T02 >> 1463111477.15413404 Hartree integrate/restrict (133.62567s) started
T02 << 1463111477.18946099 Hartree integrate/restrict (133.66100s) stopped
T02 >> 1463111477.18952394 Hartree integrate/restrict (133.66104s) started
T02 << 1463111477.56351304 Hartree integrate/restrict (134.03503s) stopped
T02 >> 1463111477.56358504 Atomic (3443.43600s) started
T02 >> 1463111477.56630206 XC Correction (0.01289s) started
T02 << 1463111477.56631899 XC Correction (0.01291s) stopped
T02 << 1463111489.18292999 Atomic (3455.05535s) stopped
T02 >> 1463111489.18304610 Communicate (2600.61451s) started
T02 << 1463111499.14858603 Communicate (2610.58005s) stopped
T02 << 1463111499.14862394 Hamiltonian (17805.31366s) stopped
T02 >> 1463111499.14864993 LCAO eigensolver (29714.38746s) started
T02 >> 1463111499.14866209 Potential matrix (627.22835s) started
T02 << 1463111500.58629107 Potential matrix (628.66598s) stopped
T02 >> 1463111500.58637404 DistributedAtomicCorrection (342.44327s) started
T02 << 1463111501.42472506 DistributedAtomicCorrection (343.28162s) stopped
T02 >> 1463111501.42482901 Distribute overlap matrix (3077.40602s) started
T02 >> 1463111501.42485309 blocked summation (2278.30223s) started
T02 << 1463111507.31578302 blocked summation (2284.19316s) stopped
T02 >> 1463111507.32466102 Scalapack redistribute (794.90213s) started
T02 << 1463111508.81000805 Scalapack redistribute (796.38747s) stopped
T02 << 1463111508.81010699 Distribute overlap matrix (3084.79129s) stopped
T02 >> 1463111508.81480503 Blacs Orbital Layouts (24452.56171s) started
T02 >> 1463111508.82305193 General diagonalize (24313.61173s) started
T02 << 1463111563.23775291 General diagonalize (24368.02643s) stopped
T02 >> 1463111563.23779702 Redistribute coefs (2.09160s) started
T02 << 1463111563.24257588 Redistribute coefs (2.09638s) stopped
T02 >> 1463111563.24261594 Send coefs to domains (133.09142s) started
T02 << 1463111563.37891889 Send coefs to domains (133.22773s) stopped
T02 << 1463111563.37922192 Blacs Orbital Layouts (24507.12613s) stopped
T02 >> 1463111563.37925911 Calculate projections (1212.64576s) started
T02 << 1463111566.25023103 Calculate projections (1215.51673s) stopped
T02 << 1463111566.25040793 LCAO eigensolver (29781.48922s) stopped
T02 << 1463111567.30724907 SCF-cycle (54810.76245s) stopped
T02 >> 1463111571.87884593 Force calculation (7073.35851s) started
T02 >> 1463111571.87889099 LCAO forces (5708.39280s) started
T02 >> 1463111571.87923288 Initial (0.00189s) started
T02 << 1463111571.87924290 Initial (0.00190s) stopped
T02 >> 1463111571.88664794 Get density matrix (3046.13612s) started
T02 << 1463111582.04298091 Get density matrix (3056.29245s) stopped
T02 >> 1463111582.04302597 Potential (798.78461s) started
T02 << 1463111591.79568505 Potential (808.53727s) stopped
T02 >> 1463111591.79574490 Get density matrix (3056.29249s) started
T02 << 1463111619.87490702 Get density matrix (3084.37165s) stopped
T02 >> 1463111619.87496305 Prepare TCI loop (214.39508s) started
T02 >> 1463111619.87543511 Get neighbors (177.45008s) started
T02 << 1463111621.94178200 Get neighbors (179.51643s) stopped
T02 >> 1463111621.94227195 broadcast dH (36.84790s) started
T02 << 1463111622.89819002 broadcast dH (37.80382s) stopped
T02 << 1463111622.89823294 Prepare TCI loop (217.41835s) stopped
T02 >> 1463111622.89825201 Not so complicated loop (528.59513s) started
T02 << 1463111629.17190003 Not so complicated loop (534.86878s) stopped
T02 >> 1463111629.29481196 Complicated loop (1107.84855s) started
T02 << 1463111642.59652710 Complicated loop (1121.15027s) stopped
T02 >> 1463111642.60569692 Wait for sum (0.00895s) started
T02 << 1463111642.60577989 Wait for sum (0.00904s) stopped
T02 << 1463111642.60579395 LCAO forces (5779.11970s) stopped
T02 << 1463111659.63649511 Force calculation (7161.11616s) stopped
T02 >> 1463111659.65493894 Initialization (11471.62078s) started
T02 << 1463111659.65511990 Initialization (11471.62097s) stopped
T02 >> 1463111659.65548396 Initialization (11471.62098s) started
T02 << 1463111659.65562105 Initialization (11471.62112s) stopped
T02 >> 1463111659.65575790 Initialization (11471.62114s) started
T02 << 1463111659.65589309 Initialization (11471.62127s) stopped
T02 >> 1463111679.92257690 Initialization (11471.62130s) started
T02 >> 1463111680.08039093 Basic WFS set positions (11.06084s) started
T02 >> 1463111680.08041596 Redistribute (0.03209s) started
T02 << 1463111680.08055210 Redistribute (0.03223s) stopped
T02 << 1463111680.24501705 Basic WFS set positions (11.22547s) stopped
T02 >> 1463111680.24507308 Basis functions set positions (184.07298s) started
T02 << 1463111682.57007289 Basis functions set positions (186.39798s) stopped
T02 >> 1463111682.57458806 TCI: Calculate S, T, P (1708.93250s) started
T02 << 1463111704.79138303 TCI: Calculate S, T, P (1731.14929s) stopped
T02 >> 1463111704.79149795 blocked summation (3102.05316s) started
T02 << 1463111750.30057812 blocked summation (3147.56224s) stopped
T02 >> 1463111750.31045008 Scalapack redistribute (422.84381s) started
T02 << 1463111755.21341896 Scalapack redistribute (427.74678s) stopped
T02 >> 1463111755.21445298 blocked summation (3147.56227s) started
T02 << 1463111756.17867994 blocked summation (3148.52650s) stopped
T02 >> 1463111756.18760109 Scalapack redistribute (427.74684s) started
T02 << 1463111756.48210406 Scalapack redistribute (428.04134s) stopped
T02 >> 1463111756.48415399 Redistribute (0.12144s) started
T02 << 1463111756.48493409 Redistribute (0.12223s) stopped
T02 >> 1463111758.42102909 Redistribute (0.12224s) started
T02 << 1463111758.42167091 Redistribute (0.12288s) stopped
T02 >> 1463111758.43544698 LCAO WFS Initialize (5876.30896s) started
T02 >> 1463111758.43550897 Density initialize from wavefunctions (1189.92170s) started
T02 >> 1463111758.44213009 Calculate density matrix (816.95958s) started
T02 << 1463111768.33808208 Calculate density matrix (826.85553s) stopped
T02 >> 1463111768.33814192 Construct density (109.84258s) started
T02 << 1463111769.68149209 Construct density (111.18593s) stopped
T02 >> 1463111769.69553995 Symmetrize density (0.00670s) started
T02 << 1463111769.69559503 Symmetrize density (0.00675s) stopped
T02 << 1463111772.93472409 Density initialize from wavefunctions (1204.42091s) stopped
T02 >> 1463111772.93514395 Hamiltonian (4685.38385s) started
T02 >> 1463111772.93516588 vbar (1.97085s) started
T02 << 1463111772.96121311 vbar (1.99690s) stopped
T02 >> 1463111772.96133995 XC 3D grid (2303.11237s) started
T02 >> 1463111773.38806009 van der Waals (2228.43640s) started
T02 >> 1463111773.49910212 semilocal (452.59798s) started
T02 << 1463111778.97431397 semilocal (458.07320s) stopped
T02 >> 1463111779.04516792 redistribute (222.47151s) started
T02 << 1463111779.93557191 redistribute (223.36191s) stopped
T02 >> 1463111779.93562293 libvdwxc nonlocal (1538.71482s) started
T02 << 1463111798.41683292 libvdwxc nonlocal (1557.19603s) stopped
T02 >> 1463111798.41691303 redistribute (223.36195s) started
T02 << 1463111800.01491308 redistribute (224.95995s) stopped
T02 << 1463111800.01631594 van der Waals (2255.06466s) stopped
T02 << 1463111800.43211699 XC 3D grid (2330.58314s) stopped
T02 >> 1463111800.43216395 Poisson (849.84793s) started
T02 << 1463111809.90202689 Poisson (859.31779s) stopped
T02 >> 1463111809.90214896 Hartree integrate/restrict (31.62505s) started
T02 << 1463111809.94265699 Hartree integrate/restrict (31.66556s) stopped
T02 >> 1463111809.94275498 Hartree integrate/restrict (31.66563s) started
T02 << 1463111810.27018809 Hartree integrate/restrict (31.99306s) stopped
T02 >> 1463111810.27027512 Atomic (867.52756s) started
T02 >> 1463111810.27466893 XC Correction (0.00322s) started
T02 << 1463111810.27470112 XC Correction (0.00325s) stopped
T02 << 1463111822.83609796 Atomic (880.09338s) stopped
T02 >> 1463111822.83635902 Communicate (631.24762s) started
T02 << 1463111833.09361506 Communicate (641.50487s) stopped
T02 << 1463111833.09366298 Hamiltonian (4745.54237s) stopped
T02 << 1463111833.09367800 LCAO WFS Initialize (5950.96719s) stopped
T02 << 1463111833.10681009 Initialization (11624.80553s) stopped
T02 >> 1463111833.13681412 SCF-cycle (54810.76247s) started
T02 >> 1463111833.13687491 LCAO eigensolver (29781.48924s) started
T02 >> 1463111833.13688898 Potential matrix (628.66603s) started
T02 << 1463111834.58148289 Potential matrix (630.11062s) stopped
T02 >> 1463111834.58157110 DistributedAtomicCorrection (343.28166s) started
T02 << 1463111835.42647195 DistributedAtomicCorrection (344.12656s) stopped
T02 >> 1463111835.42652512 Distribute overlap matrix (3084.79131s) started
T02 >> 1463111835.42658091 blocked summation (2284.19319s) started
T02 << 1463111841.54409003 blocked summation (2290.31070s) stopped
T02 >> 1463111841.55338693 Scalapack redistribute (796.38754s) started
T02 << 1463111842.81737304 Scalapack redistribute (797.65152s) stopped
T02 << 1463111842.81745505 Distribute overlap matrix (3092.18224s) stopped
T02 >> 1463111842.82196212 Blacs Orbital Layouts (24507.12614s) started
T02 >> 1463111842.83030295 General diagonalize (24368.02646s) started
T02 << 1463111900.38153291 General diagonalize (24425.57769s) stopped
T02 >> 1463111900.38158488 Redistribute coefs (2.09641s) started
T02 << 1463111900.38707209 Redistribute coefs (2.10190s) stopped
T02 >> 1463111900.38711905 Send coefs to domains (133.22776s) started
T02 << 1463111900.49240088 Send coefs to domains (133.33304s) stopped
T02 << 1463111900.49281812 Blacs Orbital Layouts (24564.79700s) stopped
T02 >> 1463111900.49285293 Calculate projections (1215.51678s) started
T02 << 1463111903.35340500 Calculate projections (1218.37733s) stopped
T02 << 1463111903.35376906 LCAO eigensolver (29851.70613s) stopped
T02 >> 1463111904.44234395 Density (6665.36505s) started
T02 >> 1463111904.44236112 Pseudo density (5505.22317s) started
T02 >> 1463111904.44564295 Calculate density matrix (5025.18906s) started
T02 << 1463111919.53484893 Calculate density matrix (5040.27826s) stopped
T02 >> 1463111919.53492999 Construct density (472.90575s) started
T02 << 1463111920.91960812 Construct density (474.29042s) stopped
T02 >> 1463111920.93547010 Symmetrize density (0.02917s) started
T02 << 1463111920.93553710 Symmetrize density (0.02924s) stopped
T02 << 1463111920.93783092 Pseudo density (5521.71864s) stopped
T02 >> 1463111920.93789911 Atomic density matrices (1016.54263s) started
T02 << 1463111923.79228497 Atomic density matrices (1019.39702s) stopped
T02 >> 1463111923.79233599 Multipole moments (4.32217s) started
T02 << 1463111923.80747700 Multipole moments (4.33731s) stopped
T02 >> 1463111923.80750203 Normalize (2.25727s) started
T02 << 1463111923.81488895 Normalize (2.26465s) stopped
T02 >> 1463111923.81493807 Mix (136.99164s) started
T02 << 1463111924.16392303 Mix (137.34063s) stopped
T02 << 1463111924.16397500 Density (6685.08668s) stopped
T02 >> 1463111924.16400504 Hamiltonian (17805.31368s) started
T02 >> 1463111924.16402102 vbar (8.49303s) started
T02 << 1463111924.18978405 vbar (8.51879s) stopped
T02 >> 1463111924.18998194 XC 3D grid (9806.99136s) started
T02 >> 1463111924.65709400 van der Waals (9487.23499s) started
T02 >> 1463111924.76526189 semilocal (1907.79871s) started
T02 << 1463111930.17453408 semilocal (1913.20798s) stopped
T02 >> 1463111930.24506497 redistribute (970.07779s) started
T02 << 1463111931.23448396 redistribute (971.06721s) stopped
T02 >> 1463111931.23463798 libvdwxc nonlocal (6546.84948s) started
T02 << 1463111950.06879210 libvdwxc nonlocal (6565.68363s) stopped
T02 >> 1463111950.06884408 redistribute (971.06725s) started
T02 << 1463111951.73640895 redistribute (972.73482s) stopped
T02 << 1463111951.73818994 van der Waals (9514.31608s) stopped
T02 << 1463111952.15274310 XC 3D grid (9834.95412s) stopped
T02 >> 1463111952.15279293 Poisson (1790.05779s) started
T02 << 1463111957.97348905 Poisson (1795.87849s) stopped
T02 >> 1463111957.97362900 Hartree integrate/restrict (134.03506s) started
T02 << 1463111958.01496696 Hartree integrate/restrict (134.07640s) stopped
T02 >> 1463111958.01505399 Hartree integrate/restrict (134.07646s) started
T02 << 1463111958.34566903 Hartree integrate/restrict (134.40708s) stopped
T02 >> 1463111958.34575605 Atomic (3455.05537s) started
T02 >> 1463111958.34917593 XC Correction (0.01292s) started
T02 << 1463111958.34920502 XC Correction (0.01295s) stopped
T02 << 1463111970.88046503 Atomic (3467.59008s) stopped
T02 >> 1463111970.88062096 Communicate (2610.58007s) started
T02 << 1463111981.26850104 Communicate (2620.96795s) stopped
T02 << 1463111981.26852608 Hamiltonian (17862.41820s) stopped
T02 >> 1463111981.26854801 LCAO eigensolver (29851.70615s) started
T02 >> 1463111981.26856089 Potential matrix (630.11067s) started
T02 << 1463111982.71564507 Potential matrix (631.55776s) stopped
T02 >> 1463111982.71573210 DistributedAtomicCorrection (344.12660s) started
T02 << 1463111983.54840708 DistributedAtomicCorrection (344.95928s) stopped
T02 >> 1463111983.54853797 Distribute overlap matrix (3092.18225s) started
T02 >> 1463111983.54856396 blocked summation (2290.31073s) started
T02 << 1463111989.63717794 blocked summation (2296.39935s) stopped
T02 >> 1463111989.64674401 Scalapack redistribute (797.65158s) started
T02 << 1463111990.95608306 Scalapack redistribute (798.96092s) stopped
T02 << 1463111990.95618796 Distribute overlap matrix (3099.58990s) stopped
T02 >> 1463111990.96049595 Blacs Orbital Layouts (24564.79702s) started
T02 >> 1463111990.96900201 General diagonalize (24425.57774s) started
T02 << 1463112050.08759809 General diagonalize (24484.69633s) stopped
T02 >> 1463112050.08765292 Redistribute coefs (2.10193s) started
T02 << 1463112050.09298301 Redistribute coefs (2.10726s) stopped
T02 >> 1463112050.09305191 Send coefs to domains (133.33309s) started
T02 << 1463112050.23830795 Send coefs to domains (133.47835s) stopped
T02 << 1463112050.23885012 Blacs Orbital Layouts (24624.07538s) stopped
T02 >> 1463112050.23889208 Calculate projections (1218.37739s) started
T02 << 1463112053.10031104 Calculate projections (1221.23881s) stopped
T02 << 1463112053.10068703 LCAO eigensolver (29923.53829s) stopped
T02 >> 1463112054.17573190 Density (6685.08669s) started
T02 >> 1463112054.17574906 Pseudo density (5521.71870s) started
T02 >> 1463112054.17785311 Calculate density matrix (5040.27832s) started
T02 << 1463112068.60057807 Calculate density matrix (5054.70104s) stopped
T02 >> 1463112068.60067606 Construct density (474.29049s) started
T02 << 1463112069.99037194 Construct density (475.68018s) stopped
T02 >> 1463112070.00679207 Symmetrize density (0.02925s) started
T02 << 1463112070.00686312 Symmetrize density (0.02932s) stopped
T02 << 1463112070.00914502 Pseudo density (5537.55210s) stopped
T02 >> 1463112070.00921297 Atomic density matrices (1019.39705s) started
T02 << 1463112072.87808609 Atomic density matrices (1022.26592s) stopped
T02 >> 1463112072.87813711 Multipole moments (4.33732s) started
T02 << 1463112072.89341092 Multipole moments (4.35260s) stopped
T02 >> 1463112072.89343500 Normalize (2.26469s) started
T02 << 1463112072.89955997 Normalize (2.27082s) stopped
T02 >> 1463112072.89960289 Mix (137.34068s) started
T02 << 1463112073.25261402 Mix (137.69369s) stopped
T02 << 1463112073.25267291 Density (6704.16364s) stopped
T02 >> 1463112073.25270009 Hamiltonian (17862.41821s) started
T02 >> 1463112073.25271511 vbar (8.51891s) started
T02 << 1463112073.27657795 vbar (8.54277s) stopped
T02 >> 1463112073.27671194 XC 3D grid (9834.95416s) started
T02 >> 1463112073.73644400 van der Waals (9514.31617s) started
T02 >> 1463112073.84502006 semilocal (1913.20809s) started
T02 << 1463112079.32792902 semilocal (1918.69100s) stopped
T02 >> 1463112079.39859700 redistribute (972.73491s) started
T02 << 1463112080.29206991 redistribute (973.62838s) stopped
T02 >> 1463112080.29222107 libvdwxc nonlocal (6565.68367s) started
T02 << 1463112098.81445408 libvdwxc nonlocal (6584.20591s) stopped
T02 >> 1463112098.81453109 redistribute (973.62842s) started
T02 << 1463112100.42109704 redistribute (975.23498s) stopped
T02 << 1463112100.42288589 van der Waals (9541.00261s) stopped
T02 << 1463112100.83399892 XC 3D grid (9862.51145s) stopped
T02 >> 1463112100.83404493 Poisson (1795.87860s) started
T02 << 1463112106.64461803 Poisson (1801.68917s) stopped
T02 >> 1463112106.64473295 Hartree integrate/restrict (134.40712s) started
T02 << 1463112106.68407297 Hartree integrate/restrict (134.44646s) stopped
T02 >> 1463112106.68414593 Hartree integrate/restrict (134.44651s) started
T02 << 1463112107.08609605 Hartree integrate/restrict (134.84846s) stopped
T02 >> 1463112107.08623290 Atomic (3467.59011s) started
T02 >> 1463112107.09070611 XC Correction (0.01297s) started
T02 << 1463112107.09074497 XC Correction (0.01301s) stopped
T02 << 1463112119.63090491 Atomic (3480.13478s) stopped
T02 >> 1463112119.63105297 Communicate (2620.96797s) started
T02 << 1463112129.93369508 Communicate (2631.27061s) stopped
T02 << 1463112129.93373108 Hamiltonian (17919.09924s) stopped
T02 >> 1463112129.93375611 LCAO eigensolver (29923.53831s) started
T02 >> 1463112129.93376994 Potential matrix (631.55781s) started
T02 << 1463112131.37663102 Potential matrix (633.00067s) stopped
T02 >> 1463112131.37672305 DistributedAtomicCorrection (344.95932s) started
T02 << 1463112132.22584200 DistributedAtomicCorrection (345.80844s) stopped
T02 >> 1463112132.22597694 Distribute overlap matrix (3099.58991s) started
T02 >> 1463112132.22600198 blocked summation (2296.39939s) started
T02 << 1463112138.18885112 blocked summation (2302.36223s) stopped
T02 >> 1463112138.19857907 Scalapack redistribute (798.96098s) started
T02 << 1463112139.62246895 Scalapack redistribute (800.38487s) stopped
T02 << 1463112139.62257409 Distribute overlap matrix (3106.98651s) stopped
T02 >> 1463112139.62677503 Blacs Orbital Layouts (24624.07540s) started
T02 >> 1463112139.63498402 General diagonalize (24484.69638s) started
T02 << 1463112196.51690698 General diagonalize (24541.57830s) stopped
T02 >> 1463112196.51695895 Redistribute coefs (2.10732s) started
T02 << 1463112196.52216411 Redistribute coefs (2.11252s) stopped
T02 >> 1463112196.52221394 Send coefs to domains (133.47842s) started
T02 << 1463112196.65175509 Send coefs to domains (133.60796s) stopped
T02 << 1463112196.65227008 Blacs Orbital Layouts (24681.10089s) stopped
T02 >> 1463112196.65231991 Calculate projections (1221.23887s) started
T02 << 1463112199.51424599 Calculate projections (1224.10079s) stopped
T02 << 1463112199.51461411 LCAO eigensolver (29993.11917s) stopped
T02 >> 1463112200.57853508 Density (6704.16365s) started
T02 >> 1463112200.57855105 Pseudo density (5537.55215s) started
T02 >> 1463112200.58082294 Calculate density matrix (5054.70111s) started
T02 << 1463112214.91303611 Calculate density matrix (5069.03333s) stopped
T02 >> 1463112214.91314006 Construct density (475.68025s) started
T02 << 1463112216.30119896 Construct density (477.06830s) stopped
T02 >> 1463112216.31806493 Symmetrize density (0.02935s) started
T02 << 1463112216.31813312 Symmetrize density (0.02941s) stopped
T02 << 1463112216.32039690 Pseudo density (5553.29400s) stopped
T02 >> 1463112216.32046509 Atomic density matrices (1022.26595s) started
T02 << 1463112219.13981795 Atomic density matrices (1025.08530s) stopped
T02 >> 1463112219.13987088 Multipole moments (4.35261s) started
T02 << 1463112219.15492392 Multipole moments (4.36767s) stopped
T02 >> 1463112219.15494895 Normalize (2.27085s) started
T02 << 1463112219.16107988 Normalize (2.27698s) stopped
T02 >> 1463112219.16112804 Mix (137.69375s) started
T02 << 1463112219.54395103 Mix (138.07657s) stopped
T02 << 1463112219.54401803 Density (6723.12913s) stopped
T02 >> 1463112219.54404807 Hamiltonian (17919.09925s) started
T02 >> 1463112219.54406404 vbar (8.54284s) started
T02 << 1463112219.56505895 vbar (8.56383s) stopped
T02 >> 1463112219.56512690 XC 3D grid (9862.51148s) started
T02 >> 1463112220.03962708 van der Waals (9541.00270s) started
T02 >> 1463112220.14867210 semilocal (1918.69107s) started
T02 << 1463112225.64379191 semilocal (1924.18619s) stopped
T02 >> 1463112225.71412802 redistribute (975.23508s) started
T02 << 1463112226.60481405 redistribute (976.12576s) stopped
T02 >> 1463112226.60496807 libvdwxc nonlocal (6584.20596s) started
T02 << 1463112245.24153900 libvdwxc nonlocal (6602.84253s) stopped
T02 >> 1463112245.24162102 redistribute (976.12580s) started
T02 << 1463112246.91323400 redistribute (977.79742s) stopped
T02 << 1463112246.91522098 van der Waals (9567.87830s) stopped
T02 << 1463112247.33137202 XC 3D grid (9890.27773s) stopped
T02 >> 1463112247.33142400 Poisson (1801.68926s) started
T02 << 1463112251.74313688 Poisson (1806.10097s) stopped
T02 >> 1463112251.74323392 Hartree integrate/restrict (134.84852s) started
T02 << 1463112251.78570008 Hartree integrate/restrict (134.89099s) stopped
T02 >> 1463112251.78575802 Hartree integrate/restrict (134.89103s) started
T02 << 1463112252.11516190 Hartree integrate/restrict (135.22043s) stopped
T02 >> 1463112252.11524892 Atomic (3480.13481s) started
T02 >> 1463112252.11856604 XC Correction (0.01302s) started
T02 << 1463112252.11859393 XC Correction (0.01305s) stopped
T02 << 1463112264.59442997 Atomic (3492.61399s) stopped
T02 >> 1463112264.59457111 Communicate (2631.27064s) started
T02 << 1463112274.84125900 Communicate (2641.51732s) stopped
T02 << 1463112274.84128904 Hamiltonian (17974.39649s) stopped
T02 >> 1463112274.84131193 LCAO eigensolver (29993.11919s) started
T02 >> 1463112274.84132504 Potential matrix (633.00072s) started
T02 << 1463112276.27305102 Potential matrix (634.43245s) stopped
T02 >> 1463112276.27313900 DistributedAtomicCorrection (345.80849s) started
T02 << 1463112277.11777997 DistributedAtomicCorrection (346.65313s) stopped
T02 >> 1463112277.11791301 Distribute overlap matrix (3106.98652s) started
T02 >> 1463112277.11793900 blocked summation (2302.36227s) started
T02 << 1463112283.14675403 blocked summation (2308.39109s) stopped
T02 >> 1463112283.15663505 Scalapack redistribute (800.38494s) started
T02 << 1463112284.48553801 Scalapack redistribute (801.71384s) stopped
T02 << 1463112284.48564196 Distribute overlap matrix (3114.35425s) stopped
T02 >> 1463112284.49023795 Blacs Orbital Layouts (24681.10091s) started
T02 >> 1463112284.49874306 General diagonalize (24541.57834s) started
T02 << 1463112341.15373611 General diagonalize (24598.23333s) stopped
T02 >> 1463112341.15378690 Redistribute coefs (2.11256s) started
T02 << 1463112341.15926600 Redistribute coefs (2.11804s) stopped
T02 >> 1463112341.15931511 Send coefs to domains (133.60804s) started
T02 << 1463112341.26642704 Send coefs to domains (133.71515s) stopped
T02 << 1463112341.26699996 Blacs Orbital Layouts (24737.87767s) stopped
T02 >> 1463112341.26704407 Calculate projections (1224.10085s) started
T02 << 1463112344.13298893 Calculate projections (1226.96680s) stopped
T02 << 1463112344.13337398 LCAO eigensolver (30062.41125s) stopped
T02 >> 1463112345.19251800 Density (6723.12915s) started
T02 >> 1463112345.19253492 Pseudo density (5553.29405s) started
T02 >> 1463112345.19493103 Calculate density matrix (5069.03341s) started
T02 << 1463112359.48592496 Calculate density matrix (5083.32440s) stopped
T02 >> 1463112359.48602509 Construct density (477.06837s) started
T02 << 1463112360.86952209 Construct density (478.45186s) stopped
T02 >> 1463112360.88577008 Symmetrize density (0.02943s) started
T02 << 1463112360.88584089 Symmetrize density (0.02950s) stopped
T02 << 1463112360.88811207 Pseudo density (5568.98963s) stopped
T02 >> 1463112360.88818002 Atomic density matrices (1025.08533s) started
T02 << 1463112363.73863792 Atomic density matrices (1027.93579s) stopped
T02 >> 1463112363.73869109 Multipole moments (4.36768s) started
T02 << 1463112363.75376105 Multipole moments (4.38275s) stopped
T02 >> 1463112363.75378489 Normalize (2.27701s) started
T02 << 1463112363.76020002 Normalize (2.28343s) stopped
T02 >> 1463112363.76024795 Mix (138.07664s) started
T02 << 1463112364.16915011 Mix (138.48554s) stopped
T02 << 1463112364.16921091 Density (6742.10584s) stopped
T02 >> 1463112364.16924000 Hamiltonian (17974.39651s) started
T02 >> 1463112364.16925597 vbar (8.56387s) started
T02 << 1463112364.19223905 vbar (8.58685s) stopped
T02 >> 1463112364.19237208 XC 3D grid (9890.27777s) started
T02 >> 1463112364.66704512 van der Waals (9567.87835s) started
T02 >> 1463112364.77541995 semilocal (1924.18628s) started
T02 << 1463112370.23331094 semilocal (1929.64417s) stopped
T02 >> 1463112370.30066204 redistribute (977.79749s) started
T02 << 1463112371.21946502 redistribute (978.71630s) stopped
T02 >> 1463112371.21961403 libvdwxc nonlocal (6602.84259s) started
T02 << 1463112389.87761807 libvdwxc nonlocal (6621.50059s) stopped
T02 >> 1463112389.87770009 redistribute (978.71633s) started
T02 << 1463112392.29354906 redistribute (981.13218s) stopped
T02 << 1463112392.29470205 van der Waals (9595.50600s) stopped
T02 << 1463112392.71535707 XC 3D grid (9918.80075s) stopped
T02 >> 1463112392.71540689 Poisson (1806.10105s) started
T02 << 1463112397.27452302 Poisson (1810.66016s) stopped
T02 >> 1463112397.27459407 Hartree integrate/restrict (135.22047s) started
T02 << 1463112397.32196307 Hartree integrate/restrict (135.26784s) stopped
T02 >> 1463112397.32201409 Hartree integrate/restrict (135.26787s) started
T02 << 1463112397.64443398 Hartree integrate/restrict (135.59029s) stopped
T02 >> 1463112397.64451694 Atomic (3492.61402s) started
T02 >> 1463112397.64787292 XC Correction (0.01306s) started
T02 << 1463112397.64790392 XC Correction (0.01310s) stopped
T02 << 1463112409.57581401 Atomic (3504.54531s) stopped
T02 >> 1463112409.57595801 Communicate (2641.51734s) started
T02 << 1463112419.57191491 Communicate (2651.51330s) stopped
T02 << 1463112419.57195711 Hamiltonian (18029.79922s) stopped
T02 >> 1463112419.57198596 LCAO eigensolver (30062.41127s) started
T02 >> 1463112419.57200003 Potential matrix (634.43250s) started
T02 << 1463112421.01230192 Potential matrix (635.87280s) stopped
T02 >> 1463112421.01240206 DistributedAtomicCorrection (346.65317s) started
T02 << 1463112421.86439395 DistributedAtomicCorrection (347.50516s) stopped
T02 >> 1463112421.86453009 Distribute overlap matrix (3114.35426s) started
T02 >> 1463112421.86455607 blocked summation (2308.39113s) started
T02 << 1463112427.91169810 blocked summation (2314.43827s) stopped
T02 >> 1463112427.92101598 Scalapack redistribute (801.71390s) started
T02 << 1463112429.24338102 Scalapack redistribute (803.03626s) stopped
T02 << 1463112429.24350190 Distribute overlap matrix (3121.73323s) stopped
T02 >> 1463112429.24812508 Blacs Orbital Layouts (24737.87769s) started
T02 >> 1463112429.25635004 General diagonalize (24598.23337s) started
T02 << 1463112486.76429701 General diagonalize (24655.74132s) stopped
T02 >> 1463112486.76434898 Redistribute coefs (2.11808s) started
T02 << 1463112486.76992297 Redistribute coefs (2.12365s) stopped
T02 >> 1463112486.76997089 Send coefs to domains (133.71525s) started
T02 << 1463112488.18846703 Send coefs to domains (135.13374s) stopped
T02 << 1463112488.18885493 Blacs Orbital Layouts (24796.81842s) stopped
T02 >> 1463112488.18890810 Calculate projections (1226.96686s) started
T02 << 1463112491.05120492 Calculate projections (1229.82915s) stopped
T02 << 1463112491.05141211 LCAO eigensolver (30133.89070s) stopped
T02 << 1463112492.11532211 SCF-cycle (55469.74097s) stopped
T02 >> 1463112496.53863311 Force calculation (7161.11619s) started
T02 >> 1463112496.53869200 LCAO forces (5779.11972s) started
T02 >> 1463112496.53903794 Initial (0.00191s) started
T02 << 1463112496.53904891 Initial (0.00192s) stopped
T02 >> 1463112496.54603505 Get density matrix (3084.37168s) started
T02 << 1463112505.73444700 Get density matrix (3093.56009s) stopped
T02 >> 1463112505.73451996 Potential (808.53731s) started
T02 << 1463112515.51855206 Potential (818.32134s) stopped
T02 >> 1463112515.51861906 Get density matrix (3093.56015s) started
T02 << 1463112543.57944894 Get density matrix (3121.62098s) stopped
T02 >> 1463112543.57952690 Prepare TCI loop (217.41836s) started
T02 >> 1463112543.58011007 Get neighbors (179.51648s) started
T02 << 1463112545.95658898 Get neighbors (181.89296s) stopped
T02 >> 1463112545.95688009 broadcast dH (37.80384s) started
T02 << 1463112546.49137807 broadcast dH (38.33834s) stopped
T02 << 1463112546.49142694 Prepare TCI loop (220.33026s) stopped
T02 >> 1463112546.49144602 Not so complicated loop (534.86881s) started
T02 << 1463112553.17473197 Not so complicated loop (541.55210s) stopped
T02 >> 1463112553.32690811 Complicated loop (1121.15030s) started
T02 << 1463112567.20184708 Complicated loop (1135.02524s) stopped
T02 >> 1463112567.21568203 Wait for sum (0.00905s) started
T02 << 1463112567.21579289 Wait for sum (0.00916s) stopped
T02 << 1463112567.21580791 LCAO forces (5849.79683s) stopped
T02 << 1463112583.39627910 Force calculation (7247.97383s) stopped
T02 >> 1463112583.41624904 Initialization (11624.80555s) started
T02 << 1463112583.41645002 Initialization (11624.80575s) stopped
T02 >> 1463112583.41672206 Initialization (11624.80577s) started
T02 << 1463112583.41685891 Initialization (11624.80591s) stopped
T02 >> 1463112583.41699505 Initialization (11624.80592s) started
T02 << 1463112583.41712809 Initialization (11624.80605s) stopped
T02 >> 1463112603.77841496 Initialization (11624.80607s) started
T02 >> 1463112603.82911897 Basic WFS set positions (11.22550s) started
T02 >> 1463112603.82914805 Redistribute (0.03224s) started
T02 << 1463112603.82928801 Redistribute (0.03238s) stopped
T02 << 1463112603.99320793 Basic WFS set positions (11.38959s) stopped
T02 >> 1463112603.99327493 Basis functions set positions (186.39800s) started
T02 << 1463112606.36283994 Basis functions set positions (188.76757s) stopped
T02 >> 1463112606.36828399 TCI: Calculate S, T, P (1731.14933s) started
T02 << 1463112628.92719603 TCI: Calculate S, T, P (1753.70824s) stopped
T02 >> 1463112628.92733312 blocked summation (3148.52653s) started
T02 << 1463112676.01750588 blocked summation (3195.61670s) stopped
T02 >> 1463112676.02738190 Scalapack redistribute (428.04139s) started
T02 << 1463112680.47152591 Scalapack redistribute (432.48553s) stopped
T02 >> 1463112680.47257805 blocked summation (3195.61674s) started
T02 << 1463112681.47704196 blocked summation (3196.62121s) stopped
T02 >> 1463112681.48592806 Scalapack redistribute (432.48559s) started
T02 << 1463112681.77210689 Scalapack redistribute (432.77177s) stopped
T02 >> 1463112681.77450705 Redistribute (0.12290s) started
T02 << 1463112681.77533197 Redistribute (0.12372s) stopped
T02 >> 1463112683.65470409 Redistribute (0.12374s) started
T02 << 1463112683.65540409 Redistribute (0.12444s) stopped
T02 >> 1463112683.67642999 LCAO WFS Initialize (5950.96720s) started
T02 >> 1463112683.67649293 Density initialize from wavefunctions (1204.42099s) started
T02 >> 1463112683.68037605 Calculate density matrix (826.85558s) started
T02 << 1463112693.57029796 Calculate density matrix (836.74550s) stopped
T02 >> 1463112693.57036591 Construct density (111.18598s) started
T02 << 1463112694.90837502 Construct density (112.52399s) stopped
T02 >> 1463112694.92413902 Symmetrize density (0.00677s) started
T02 << 1463112694.92420793 Symmetrize density (0.00684s) stopped
T02 << 1463112698.18165302 Density initialize from wavefunctions (1218.92615s) stopped
T02 >> 1463112698.18196297 Hamiltonian (4745.54238s) started
T02 >> 1463112698.18198109 vbar (1.99696s) started
T02 << 1463112698.19976592 vbar (2.01475s) stopped
T02 >> 1463112698.19986892 XC 3D grid (2330.58318s) started
T02 >> 1463112698.71885204 van der Waals (2255.06471s) started
T02 >> 1463112698.82207990 semilocal (458.07327s) started
T02 << 1463112704.32962489 semilocal (463.58081s) stopped
T02 >> 1463112704.40016389 redistribute (224.96001s) started
T02 << 1463112705.32095194 redistribute (225.88079s) stopped
T02 >> 1463112705.32108903 libvdwxc nonlocal (1557.19609s) started
T02 << 1463112723.72362709 libvdwxc nonlocal (1575.59863s) stopped
T02 >> 1463112723.72369504 redistribute (225.88085s) started
T02 << 1463112725.73226690 redistribute (227.88942s) stopped
T02 << 1463112725.73405504 van der Waals (2282.07991s) stopped
T02 << 1463112726.14628911 XC 3D grid (2358.52960s) stopped
T02 >> 1463112726.14633107 Poisson (859.31789s) started
T02 << 1463112735.54504609 Poisson (868.71660s) stopped
T02 >> 1463112735.54518700 Hartree integrate/restrict (31.99310s) started
T02 << 1463112735.58050609 Hartree integrate/restrict (32.02842s) stopped
T02 >> 1463112735.58056092 Hartree integrate/restrict (32.02845s) started
T02 << 1463112735.91790509 Hartree integrate/restrict (32.36579s) stopped
T02 >> 1463112735.91798091 Atomic (880.09342s) started
T02 >> 1463112735.92164803 XC Correction (0.00326s) started
T02 << 1463112735.92167306 XC Correction (0.00329s) stopped
T02 << 1463112748.35796309 Atomic (892.53340s) stopped
T02 >> 1463112748.35815406 Communicate (641.50490s) started
T02 << 1463112758.57001209 Communicate (651.71676s) stopped
T02 << 1463112758.57004690 Hamiltonian (4805.93046s) stopped
T02 << 1463112758.57006001 LCAO WFS Initialize (6025.86083s) stopped
T02 << 1463112758.58239794 Initialization (11779.61006s) stopped
T02 >> 1463112758.61020494 SCF-cycle (55469.74100s) started
T02 >> 1463112758.61025810 LCAO eigensolver (30133.89072s) started
T02 >> 1463112758.61027098 Potential matrix (635.87286s) started
T02 << 1463112760.04665399 Potential matrix (637.30924s) stopped
T02 >> 1463112760.04672289 DistributedAtomicCorrection (347.50521s) started
T02 << 1463112760.85805106 DistributedAtomicCorrection (348.31653s) stopped
T02 >> 1463112760.85809588 Distribute overlap matrix (3121.73325s) started
T02 >> 1463112760.85814190 blocked summation (2314.43831s) started
T02 << 1463112767.20551491 blocked summation (2320.78568s) stopped
T02 >> 1463112767.21579289 Scalapack redistribute (803.03634s) started
T02 << 1463112768.37275696 Scalapack redistribute (804.19330s) stopped
T02 << 1463112768.37285089 Distribute overlap matrix (3129.24800s) stopped
T02 >> 1463112768.37756205 Blacs Orbital Layouts (24796.81844s) started
T02 >> 1463112768.38582492 General diagonalize (24655.74136s) started
T02 << 1463112825.49271798 General diagonalize (24712.84825s) stopped
T02 >> 1463112825.49276996 Redistribute coefs (2.12369s) started
T02 << 1463112825.49843502 Redistribute coefs (2.12936s) stopped
T02 >> 1463112825.49848390 Send coefs to domains (135.13379s) started
T02 << 1463112825.63701200 Send coefs to domains (135.27232s) stopped
T02 << 1463112825.63746595 Blacs Orbital Layouts (24854.07835s) stopped
T02 >> 1463112825.63749909 Calculate projections (1229.82922s) started
T02 << 1463112828.48825312 Calculate projections (1232.67997s) stopped
T02 << 1463112828.48867202 LCAO eigensolver (30203.76913s) stopped
T02 >> 1463112829.59228897 Density (6742.10585s) started
T02 >> 1463112829.59230590 Pseudo density (5568.98968s) started
T02 >> 1463112829.59460998 Calculate density matrix (5083.32447s) started
T02 << 1463112844.13614988 Calculate density matrix (5097.86601s) stopped
T02 >> 1463112844.13622403 Construct density (478.45192s) started
T02 << 1463112845.48083401 Construct density (479.79653s) stopped
T02 >> 1463112845.49523807 Symmetrize density (0.02952s) started
T02 << 1463112845.49530602 Symmetrize density (0.02959s) stopped
T02 << 1463112845.49729490 Pseudo density (5584.89467s) stopped
T02 >> 1463112845.49736309 Atomic density matrices (1027.93582s) started
T02 << 1463112848.41468310 Atomic density matrices (1030.85314s) stopped
T02 >> 1463112848.41473603 Multipole moments (4.38277s) started
T02 << 1463112848.42976189 Multipole moments (4.39780s) stopped
T02 >> 1463112848.42978597 Normalize (2.28346s) started
T02 << 1463112848.43560195 Normalize (2.28927s) stopped
T02 >> 1463112848.43566704 Mix (138.48560s) started
T02 << 1463112848.78820610 Mix (138.83813s) stopped
T02 << 1463112848.78830695 Density (6761.30187s) stopped
T02 >> 1463112848.78834605 Hamiltonian (18029.79924s) started
T02 >> 1463112848.78836393 vbar (8.58693s) started
T02 << 1463112848.82207203 vbar (8.62064s) stopped
T02 >> 1463112848.82214594 XC 3D grid (9918.80079s) started
T02 >> 1463112849.24890304 van der Waals (9595.50605s) started
T02 >> 1463112849.35815501 semilocal (1929.64424s) started
T02 << 1463112854.71685195 semilocal (1935.00293s) stopped
T02 >> 1463112854.78595495 redistribute (981.13226s) started
T02 << 1463112855.82318902 redistribute (982.16949s) stopped
T02 >> 1463112855.82334089 libvdwxc nonlocal (6621.50065s) started
T02 << 1463112874.37851501 libvdwxc nonlocal (6640.05583s) stopped
T02 >> 1463112874.37858510 redistribute (982.16953s) started
T02 << 1463112876.02998209 redistribute (983.82093s) stopped
T02 << 1463112876.03194094 van der Waals (9622.28909s) stopped
T02 << 1463112876.44148493 XC 3D grid (9946.42013s) stopped
T02 >> 1463112876.44153595 Poisson (1810.66021s) started
T02 << 1463112882.35062289 Poisson (1816.56930s) stopped
T02 >> 1463112882.35072207 Hartree integrate/restrict (135.59032s) started
T02 << 1463112882.39337993 Hartree integrate/restrict (135.63298s) stopped
T02 >> 1463112882.39350104 Hartree integrate/restrict (135.63306s) started
T02 << 1463112882.76926994 Hartree integrate/restrict (136.00883s) stopped
T02 >> 1463112882.76935792 Atomic (3504.54534s) started
T02 >> 1463112882.77282310 XC Correction (0.01311s) started
T02 << 1463112882.77284408 XC Correction (0.01313s) stopped
T02 << 1463112895.20713902 Atomic (3516.98312s) stopped
T02 >> 1463112895.20729399 Communicate (2651.51333s) started
T02 << 1463112905.40332294 Communicate (2661.70936s) stopped
T02 << 1463112905.40335202 Hamiltonian (18086.41424s) stopped
T02 >> 1463112905.40337491 LCAO eigensolver (30203.76915s) started
T02 >> 1463112905.40338802 Potential matrix (637.30928s) started
T02 << 1463112906.84711099 Potential matrix (638.75300s) stopped
T02 >> 1463112906.84721303 DistributedAtomicCorrection (348.31657s) started
T02 << 1463112907.66678810 DistributedAtomicCorrection (349.13614s) stopped
T02 >> 1463112907.66691804 Distribute overlap matrix (3129.24802s) started
T02 >> 1463112907.66694498 blocked summation (2320.78571s) started
T02 << 1463112914.04571509 blocked summation (2327.16448s) stopped
T02 >> 1463112914.05514598 Scalapack redistribute (804.19336s) started
T02 << 1463112915.17333198 Scalapack redistribute (805.31155s) stopped
T02 << 1463112915.17341089 Distribute overlap matrix (3136.75451s) stopped
T02 >> 1463112915.17769504 Blacs Orbital Layouts (24854.07837s) started
T02 >> 1463112915.18639588 General diagonalize (24712.84829s) started
T02 << 1463112973.70791698 General diagonalize (24771.36981s) stopped
T02 >> 1463112973.70796895 Redistribute coefs (2.12939s) started
T02 << 1463112973.71298790 Redistribute coefs (2.13441s) stopped
T02 >> 1463112973.71303606 Send coefs to domains (135.27236s) started
T02 << 1463112973.84393907 Send coefs to domains (135.40326s) stopped
T02 << 1463112973.84454489 Blacs Orbital Layouts (24912.74522s) stopped
T02 >> 1463112973.84459591 Calculate projections (1232.68003s) started
T02 << 1463112976.69645810 Calculate projections (1235.53189s) stopped
T02 << 1463112976.69683099 LCAO eigensolver (30275.06261s) stopped
T02 >> 1463112977.77274203 Density (6761.30189s) started
T02 >> 1463112977.77275801 Pseudo density (5584.89472s) started
T02 >> 1463112977.77476192 Calculate density matrix (5097.86606s) started
T02 << 1463112992.13482404 Calculate density matrix (5112.22612s) stopped
T02 >> 1463112992.13493204 Construct density (479.79660s) started
T02 << 1463112993.48328400 Construct density (481.14495s) stopped
T02 >> 1463112993.49783206 Symmetrize density (0.02961s) started
T02 << 1463112993.49790192 Symmetrize density (0.02968s) stopped
T02 << 1463112993.49991488 Pseudo density (5600.62188s) stopped
T02 >> 1463112993.49998307 Atomic density matrices (1030.85317s) started
T02 << 1463112996.36291099 Atomic density matrices (1033.71610s) stopped
T02 >> 1463112996.36296391 Multipole moments (4.39781s) started
T02 << 1463112996.37843990 Multipole moments (4.41329s) stopped
T02 >> 1463112996.37846398 Normalize (2.28932s) started
T02 << 1463112996.38427591 Normalize (2.29513s) stopped
T02 >> 1463112996.38437200 Mix (138.83823s) started
T02 << 1463112996.77474308 Mix (139.22860s) stopped
T02 << 1463112996.77479100 Density (6780.30394s) stopped
T02 >> 1463112996.77481890 Hamiltonian (18086.41426s) started
T02 >> 1463112996.77483392 vbar (8.62068s) started
T02 << 1463112996.81408691 vbar (8.65993s) stopped
T02 >> 1463112996.81423306 XC 3D grid (9946.42016s) started
T02 >> 1463112997.40431690 van der Waals (9622.28920s) started
T02 >> 1463112997.52071095 semilocal (1935.00306s) started
T02 << 1463113002.85388303 semilocal (1940.33623s) stopped
T02 >> 1463113002.91964602 redistribute (983.82105s) started
T02 << 1463113003.98180294 redistribute (984.88320s) stopped
T02 >> 1463113003.98195910 libvdwxc nonlocal (6640.05588s) started
T02 << 1463113022.83925796 libvdwxc nonlocal (6658.91318s) stopped
T02 >> 1463113022.83933210 redistribute (984.88324s) started
T02 << 1463113024.43909311 redistribute (986.48300s) stopped
T02 << 1463113024.44140005 van der Waals (9649.32628s) stopped
T02 << 1463113024.86915207 XC 3D grid (9974.47508s) stopped
T02 >> 1463113024.86919999 Poisson (1816.56938s) started
T02 << 1463113030.75150800 Poisson (1822.45168s) stopped
T02 >> 1463113030.75161600 Hartree integrate/restrict (136.00887s) started
T02 << 1463113030.79457211 Hartree integrate/restrict (136.05183s) stopped
T02 >> 1463113030.79462695 Hartree integrate/restrict (136.05186s) started
T02 << 1463113031.12693310 Hartree integrate/restrict (136.38417s) stopped
T02 >> 1463113031.12702107 Atomic (3516.98315s) started
T02 >> 1463113031.13036704 XC Correction (0.01314s) started
T02 << 1463113031.13039708 XC Correction (0.01317s) stopped
T02 << 1463113043.56474996 Atomic (3529.42088s) stopped
T02 >> 1463113043.56489611 Communicate (2661.70938s) started
T02 << 1463113053.93137789 Communicate (2672.07586s) stopped
T02 << 1463113053.93141890 Hamiltonian (18143.57086s) stopped
T02 >> 1463113053.93144608 LCAO eigensolver (30275.06263s) started
T02 >> 1463113053.93145990 Potential matrix (638.75306s) started
T02 << 1463113055.36728191 Potential matrix (640.18888s) stopped
T02 >> 1463113055.36738205 DistributedAtomicCorrection (349.13619s) started
T02 << 1463113056.19990206 DistributedAtomicCorrection (349.96871s) stopped
T02 >> 1463113056.20003510 Distribute overlap matrix (3136.75452s) started
T02 >> 1463113056.20006108 blocked summation (2327.16452s) started
T02 << 1463113062.56269407 blocked summation (2333.52715s) stopped
T02 >> 1463113062.57200193 Scalapack redistribute (805.31159s) started
T02 << 1463113063.73149204 Scalapack redistribute (806.47108s) stopped
T02 << 1463113063.73160505 Distribute overlap matrix (3144.28609s) stopped
T02 >> 1463113063.73646998 Blacs Orbital Layouts (24912.74524s) started
T02 >> 1463113063.74497008 General diagonalize (24771.36986s) started
T02 << 1463113124.74908209 General diagonalize (24832.37397s) stopped
T02 >> 1463113124.74912691 Redistribute coefs (2.13445s) started
T02 << 1463113124.75411892 Redistribute coefs (2.13944s) stopped
T02 >> 1463113124.75415897 Send coefs to domains (135.40335s) started
T02 << 1463113124.86811209 Send coefs to domains (135.51730s) stopped
T02 << 1463113124.86868501 Blacs Orbital Layouts (24973.87745s) stopped
T02 >> 1463113124.86872292 Calculate projections (1235.53195s) started
T02 << 1463113127.74379802 Calculate projections (1238.40703s) stopped
T02 << 1463113127.74419188 LCAO eigensolver (30348.87537s) stopped
T02 >> 1463113128.82404304 Density (6780.30395s) started
T02 >> 1463113128.82405806 Pseudo density (5600.62194s) started
T02 >> 1463113128.82759905 Calculate density matrix (5112.22620s) started
T02 << 1463113143.19220090 Calculate density matrix (5126.59080s) stopped
T02 >> 1463113143.19228911 Construct density (481.14501s) started
T02 << 1463113144.53715205 Construct density (482.48987s) stopped
T02 >> 1463113144.55346298 Symmetrize density (0.02970s) started
T02 << 1463113144.55351901 Symmetrize density (0.02975s) stopped
T02 << 1463113144.55579996 Pseudo density (5616.35368s) stopped
T02 >> 1463113144.55585504 Atomic density matrices (1033.71613s) started
T02 << 1463113147.39464808 Atomic density matrices (1036.55492s) stopped
T02 >> 1463113147.39469600 Multipole moments (4.41331s) started
T02 << 1463113147.40980911 Multipole moments (4.42842s) stopped
T02 >> 1463113147.40983200 Normalize (2.29521s) started
T02 << 1463113147.41722608 Normalize (2.30260s) stopped
T02 >> 1463113147.41726589 Mix (139.22865s) started
T02 << 1463113147.92794704 Mix (139.73933s) stopped
T02 << 1463113147.92799997 Density (6799.40791s) stopped
T02 >> 1463113147.92802596 Hamiltonian (18143.57087s) started
T02 >> 1463113147.92804003 vbar (8.66003s) started
T02 << 1463113147.94694090 vbar (8.67893s) stopped
T02 >> 1463113147.94703007 XC 3D grid (9974.47512s) started
T02 >> 1463113148.44203305 van der Waals (9649.32636s) started
T02 >> 1463113148.54188299 semilocal (1940.33632s) started
T02 << 1463113153.99827600 semilocal (1945.79271s) stopped
T02 >> 1463113154.07153106 redistribute (986.48312s) started
T02 << 1463113155.01256800 redistribute (987.42416s) stopped
T02 >> 1463113155.01268005 libvdwxc nonlocal (6658.91323s) started
T02 << 1463113173.20790601 libvdwxc nonlocal (6677.10846s) stopped
T02 >> 1463113173.20797396 redistribute (987.42419s) started
T02 << 1463113175.24958491 redistribute (989.46580s) stopped
T02 << 1463113175.25185204 van der Waals (9676.13617s) stopped
T02 << 1463113175.67457509 XC 3D grid (10002.20266s) stopped
T02 >> 1463113175.67463589 Poisson (1822.45176s) started
T02 << 1463113181.73152089 Poisson (1828.50865s) stopped
T02 >> 1463113181.73163104 Hartree integrate/restrict (136.38420s) started
T02 << 1463113181.76975012 Hartree integrate/restrict (136.42232s) stopped
T02 >> 1463113181.76987195 Hartree integrate/restrict (136.42241s) started
T02 << 1463113182.24776912 Hartree integrate/restrict (136.90031s) stopped
T02 >> 1463113182.24784207 Atomic (3529.42091s) started
T02 >> 1463113182.25064802 XC Correction (0.01319s) started
T02 << 1463113182.25067496 XC Correction (0.01322s) stopped
T02 << 1463113194.66422296 Atomic (3541.83729s) stopped
T02 >> 1463113194.66434503 Communicate (2672.07589s) started
T02 << 1463113204.52073789 Communicate (2681.93228s) stopped
T02 << 1463113204.52076507 Hamiltonian (18200.16361s) stopped
T02 >> 1463113204.52078509 LCAO eigensolver (30348.87539s) started
T02 >> 1463113204.52079701 Potential matrix (640.18894s) started
T02 << 1463113205.96741891 Potential matrix (641.63556s) stopped
T02 >> 1463113205.96748900 DistributedAtomicCorrection (349.96875s) started
T02 << 1463113206.76493907 DistributedAtomicCorrection (350.76620s) stopped
T02 >> 1463113206.76504111 Distribute overlap matrix (3144.28611s) started
T02 >> 1463113206.76506495 blocked summation (2333.52719s) started
T02 << 1463113213.23953891 blocked summation (2340.00166s) stopped
T02 >> 1463113213.24894691 Scalapack redistribute (806.47114s) started
T02 << 1463113214.23758507 Scalapack redistribute (807.45978s) stopped
T02 << 1463113214.23767495 Distribute overlap matrix (3151.75874s) stopped
T02 >> 1463113214.24208903 Blacs Orbital Layouts (24973.87747s) started
T02 >> 1463113214.25021100 General diagonalize (24832.37400s) started
T02 << 1463113271.21109009 General diagonalize (24889.33488s) stopped
T02 >> 1463113271.21113300 Redistribute coefs (2.13947s) started
T02 << 1463113271.21566796 Redistribute coefs (2.14401s) stopped
T02 >> 1463113271.21570897 Send coefs to domains (135.51737s) started
T02 << 1463113271.85707903 Send coefs to domains (136.15874s) stopped
T02 << 1463113271.85750294 Blacs Orbital Layouts (25031.49289s) stopped
T02 >> 1463113271.85754609 Calculate projections (1238.40708s) started
T02 << 1463113274.72737908 Calculate projections (1241.27691s) stopped
T02 << 1463113274.72771907 LCAO eigensolver (30419.08232s) stopped
T02 >> 1463113275.81539893 Density (6799.40792s) started
T02 >> 1463113275.81541395 Pseudo density (5616.35372s) started
T02 >> 1463113275.81774807 Calculate density matrix (5126.59086s) started
T02 << 1463113290.09174609 Calculate density matrix (5140.86486s) stopped
T02 >> 1463113290.09184408 Construct density (482.48993s) started
T02 << 1463113291.44012904 Construct density (483.83821s) stopped
T02 >> 1463113291.45681810 Symmetrize density (0.02977s) started
T02 << 1463113291.45687294 Symmetrize density (0.02983s) stopped
T02 << 1463113291.45915198 Pseudo density (5631.99746s) stopped
T02 >> 1463113291.45920610 Atomic density matrices (1036.55495s) started
T02 << 1463113294.32596707 Atomic density matrices (1039.42171s) stopped
T02 >> 1463113294.32601309 Multipole moments (4.42844s) started
T02 << 1463113294.34093690 Multipole moments (4.44336s) stopped
T02 >> 1463113294.34096098 Normalize (2.30263s) started
T02 << 1463113294.34706402 Normalize (2.30873s) stopped
T02 >> 1463113294.34710503 Mix (139.73938s) started
T02 << 1463113294.72242594 Mix (140.11470s) stopped
T02 << 1463113294.72248101 Density (6818.31500s) stopped
T02 >> 1463113294.72250795 Hamiltonian (18200.16362s) started
T02 >> 1463113294.72252202 vbar (8.67898s) started
T02 << 1463113294.74257207 vbar (8.69903s) stopped
T02 >> 1463113294.74266696 XC 3D grid (10002.20271s) started
T02 >> 1463113295.21283293 van der Waals (9676.13628s) started
T02 >> 1463113295.31275606 semilocal (1945.79278s) started
T02 << 1463113300.84365296 semilocal (1951.32368s) stopped
T02 >> 1463113300.91752195 redistribute (989.46587s) started
T02 << 1463113301.81122994 redistribute (990.35958s) stopped
T02 >> 1463113301.81133699 libvdwxc nonlocal (6677.10851s) started
T02 << 1463113320.24676800 libvdwxc nonlocal (6695.54394s) stopped
T02 >> 1463113320.24681497 redistribute (990.35961s) started
T02 << 1463113322.05169010 redistribute (992.16448s) stopped
T02 << 1463113322.05275607 van der Waals (9702.97620s) stopped
T02 << 1463113322.47782803 XC 3D grid (10029.93787s) stopped
T02 >> 1463113322.47786903 Poisson (1828.50873s) started
T02 << 1463113326.85395288 Poisson (1832.88482s) stopped
T02 >> 1463113326.85404301 Hartree integrate/restrict (136.90034s) started
T02 << 1463113326.88941097 Hartree integrate/restrict (136.93571s) stopped
T02 >> 1463113326.88953710 Hartree integrate/restrict (136.93579s) started
T02 << 1463113327.22411704 Hartree integrate/restrict (137.27037s) stopped
T02 >> 1463113327.22418904 Atomic (3541.83731s) started
T02 >> 1463113327.22689700 XC Correction (0.01323s) started
T02 << 1463113327.22692299 XC Correction (0.01325s) stopped
T02 << 1463113339.08639097 Atomic (3553.69951s) stopped
T02 >> 1463113339.08650994 Communicate (2681.93230s) started
T02 << 1463113348.73071289 Communicate (2691.57650s) stopped
T02 << 1463113348.73074889 Hamiltonian (18254.17186s) stopped
T02 >> 1463113348.73077512 LCAO eigensolver (30419.08234s) started
T02 >> 1463113348.73078799 Potential matrix (641.63560s) started
T02 << 1463113350.17214894 Potential matrix (643.07696s) stopped
T02 >> 1463113350.17221999 DistributedAtomicCorrection (350.76624s) started
T02 << 1463113350.98281908 DistributedAtomicCorrection (351.57683s) stopped
T02 >> 1463113350.98292089 Distribute overlap matrix (3151.75875s) started
T02 >> 1463113350.98294401 blocked summation (2340.00170s) started
T02 << 1463113357.32052493 blocked summation (2346.33928s) stopped
T02 >> 1463113357.32937193 Scalapack redistribute (807.45984s) started
T02 << 1463113358.45321107 Scalapack redistribute (808.58368s) stopped
T02 << 1463113358.45329499 Distribute overlap matrix (3159.22913s) stopped
T02 >> 1463113358.45766711 Blacs Orbital Layouts (25031.49291s) started
T02 >> 1463113358.46578789 General diagonalize (24889.33491s) started
T02 << 1463113416.01105189 General diagonalize (24946.88018s) stopped
T02 >> 1463113416.01110411 Redistribute coefs (2.14404s) started
T02 << 1463113416.01641011 Redistribute coefs (2.14935s) stopped
T02 >> 1463113416.01645899 Send coefs to domains (136.15881s) started
T02 << 1463113416.12705803 Send coefs to domains (136.26941s) stopped
T02 << 1463113416.12750697 Blacs Orbital Layouts (25089.16275s) stopped
T02 >> 1463113416.12754893 Calculate projections (1241.27696s) started
T02 << 1463113418.98734903 Calculate projections (1244.13676s) stopped
T02 << 1463113418.98757792 LCAO eigensolver (30489.33915s) stopped
T02 << 1463113420.05413890 SCF-cycle (56131.18493s) stopped
T02 >> 1463113424.57397604 Force calculation (7247.97386s) started
T02 >> 1463113424.57403111 LCAO forces (5849.79684s) started
T02 >> 1463113424.57438588 Initial (0.00193s) started
T02 << 1463113424.57439709 Initial (0.00195s) stopped
T02 >> 1463113424.58158898 Get density matrix (3121.62103s) started
T02 << 1463113433.74365592 Get density matrix (3130.78309s) stopped
T02 >> 1463113433.74373102 Potential (818.32139s) started
T02 << 1463113443.48462892 Potential (828.06229s) stopped
T02 >> 1463113443.48469996 Get density matrix (3130.78316s) started
T02 << 1463113471.40165091 Get density matrix (3158.70011s) stopped
T02 >> 1463113471.40181994 Prepare TCI loop (220.33027s) started
T02 >> 1463113471.40230298 Get neighbors (181.89302s) started
T02 << 1463113473.76450801 Get neighbors (184.25522s) stopped
T02 >> 1463113473.76521492 broadcast dH (38.33837s) started
T02 << 1463113474.47748804 broadcast dH (39.05064s) stopped
T02 << 1463113474.47753811 Prepare TCI loop (223.40599s) stopped
T02 >> 1463113474.47755790 Not so complicated loop (541.55214s) started
T02 << 1463113481.15939093 Not so complicated loop (548.23397s) stopped
T02 >> 1463113481.30757189 Complicated loop (1135.02528s) started
T02 << 1463113495.24812698 Complicated loop (1148.96584s) stopped
T02 >> 1463113495.26108694 Wait for sum (0.00918s) started
T02 << 1463113495.26119995 Wait for sum (0.00929s) stopped
T02 << 1463113495.26121593 LCAO forces (5920.48403s) stopped
T02 << 1463113511.18940401 Force calculation (7334.58929s) stopped
T02 >> 1463113511.20916200 Initialization (11779.61007s) started
T02 << 1463113511.20936298 Initialization (11779.61027s) stopped
T02 >> 1463113511.20963812 Initialization (11779.61030s) started
T02 << 1463113511.20977712 Initialization (11779.61044s) stopped
T02 >> 1463113511.20991492 Initialization (11779.61045s) started
T02 << 1463113511.21005011 Initialization (11779.61059s) stopped
T02 >> 1463113531.58345795 Initialization (11779.61060s) started
T02 >> 1463113531.63744807 Basic WFS set positions (11.38963s) started
T02 >> 1463113531.63747907 Redistribute (0.03239s) started
T02 << 1463113531.63762093 Redistribute (0.03254s) stopped
T02 << 1463113531.80268502 Basic WFS set positions (11.55486s) stopped
T02 >> 1463113531.80275011 Basis functions set positions (188.76760s) started
T02 << 1463113534.18311596 Basis functions set positions (191.14797s) stopped
T02 >> 1463113534.18761301 TCI: Calculate S, T, P (1753.70828s) started
T02 << 1463113557.07451606 TCI: Calculate S, T, P (1776.59518s) stopped
T02 >> 1463113557.07465696 blocked summation (3196.62125s) started
T02 << 1463113603.14277697 blocked summation (3242.68937s) stopped
T02 >> 1463113603.15164304 Scalapack redistribute (432.77183s) started
T02 << 1463113611.15559793 Scalapack redistribute (440.77578s) stopped
T02 >> 1463113611.15665793 blocked summation (3242.68941s) started
T02 << 1463113612.15499711 blocked summation (3243.68775s) stopped
T02 >> 1463113612.16486502 Scalapack redistribute (440.77586s) started
T02 << 1463113612.45183206 Scalapack redistribute (441.06283s) stopped
T02 >> 1463113612.45407605 Redistribute (0.12446s) started
T02 << 1463113612.45491004 Redistribute (0.12530s) stopped
T02 >> 1463113614.24765396 Redistribute (0.12531s) started
T02 << 1463113614.24836206 Redistribute (0.12602s) stopped
T02 >> 1463113614.26385498 LCAO WFS Initialize (6025.86085s) started
T02 >> 1463113614.26389909 Density initialize from wavefunctions (1218.92620s) started
T02 >> 1463113614.26878095 Calculate density matrix (836.74554s) started
T02 << 1463113624.20512509 Calculate density matrix (846.68189s) stopped
T02 >> 1463113624.20520306 Construct density (112.52405s) started
T02 << 1463113625.54005504 Construct density (113.85890s) stopped
T02 >> 1463113625.55400395 Symmetrize density (0.00686s) started
T02 << 1463113625.55407095 Symmetrize density (0.00693s) stopped
T02 << 1463113628.66646290 Density initialize from wavefunctions (1233.32876s) stopped
T02 >> 1463113628.66675591 Hamiltonian (4805.93048s) started
T02 >> 1463113628.66677403 vbar (2.01480s) started
T02 << 1463113628.69950604 vbar (2.04754s) stopped
T02 >> 1463113628.69962811 XC 3D grid (2358.52963s) started
T02 >> 1463113629.14444399 van der Waals (2282.08000s) started
T02 >> 1463113629.25033689 semilocal (463.58088s) started
T02 << 1463113634.69329596 semilocal (469.02383s) stopped
T02 >> 1463113634.75896311 redistribute (227.88951s) started
T02 << 1463113635.74084091 redistribute (228.87139s) stopped
T02 >> 1463113635.74099994 libvdwxc nonlocal (1575.59868s) started
T02 << 1463113654.23349810 libvdwxc nonlocal (1594.09118s) stopped
T02 >> 1463113654.23355293 redistribute (228.87143s) started
T02 << 1463113655.81250310 redistribute (230.45038s) stopped
T02 << 1463113655.81399798 van der Waals (2308.74956s) stopped
T02 << 1463113656.22549295 XC 3D grid (2386.05550s) stopped
T02 >> 1463113656.22555208 Poisson (868.71673s) started
T02 << 1463113665.76251507 Poisson (878.25369s) stopped
T02 >> 1463113665.76262498 Hartree integrate/restrict (32.36583s) started
T02 << 1463113665.81135702 Hartree integrate/restrict (32.41456s) stopped
T02 >> 1463113665.81148005 Hartree integrate/restrict (32.41464s) started
T02 << 1463113666.16643500 Hartree integrate/restrict (32.76960s) stopped
T02 >> 1463113666.16652608 Atomic (892.53343s) started
T02 >> 1463113666.17097211 XC Correction (0.00330s) started
T02 << 1463113666.17099309 XC Correction (0.00332s) stopped
T02 << 1463113678.39663792 Atomic (904.76354s) stopped
T02 >> 1463113678.39689589 Communicate (651.71678s) started
T02 << 1463113689.28398800 Communicate (662.60388s) stopped
T02 << 1463113689.28402996 Hamiltonian (4866.54775s) stopped
T02 << 1463113689.28404403 LCAO WFS Initialize (6100.88104s) stopped
T02 << 1463113689.29709506 Initialization (11937.32424s) stopped
T02 >> 1463113689.32702398 SCF-cycle (56131.18495s) started
T02 >> 1463113689.32708311 LCAO eigensolver (30489.33917s) started
T02 >> 1463113689.32709694 Potential matrix (643.07700s) started
T02 << 1463113690.76120710 Potential matrix (644.51111s) stopped
T02 >> 1463113690.76129508 DistributedAtomicCorrection (351.57687s) started
T02 << 1463113691.59408498 DistributedAtomicCorrection (352.40966s) stopped
T02 >> 1463113691.59413910 Distribute overlap matrix (3159.22914s) started
T02 >> 1463113691.59419489 blocked summation (2346.33931s) started
T02 << 1463113697.56182909 blocked summation (2352.30694s) stopped
T02 >> 1463113697.57226896 Scalapack redistribute (808.58373s) started
T02 << 1463113698.90303993 Scalapack redistribute (809.91450s) stopped
T02 << 1463113698.90312696 Distribute overlap matrix (3166.53813s) stopped
T02 >> 1463113698.90751195 Blacs Orbital Layouts (25089.16277s) started
T02 >> 1463113698.91610408 General diagonalize (24946.88022s) started
T02 << 1463113757.85390401 General diagonalize (25005.81802s) stopped
T02 >> 1463113757.85395694 Redistribute coefs (2.14938s) started
T02 << 1463113757.85933208 Redistribute coefs (2.15476s) stopped
T02 >> 1463113757.85938311 Send coefs to domains (136.26945s) started
T02 << 1463113758.22919989 Send coefs to domains (136.63927s) stopped
T02 << 1463113758.22972608 Blacs Orbital Layouts (25148.48498s) stopped
T02 >> 1463113758.22976303 Calculate projections (1244.13681s) started
T02 << 1463113761.08207798 Calculate projections (1246.98913s) stopped
T02 << 1463113761.08245301 LCAO eigensolver (30561.09454s) stopped
T02 >> 1463113762.14527202 Density (6818.31501s) started
T02 >> 1463113762.14528799 Pseudo density (5631.99750s) started
T02 >> 1463113762.14723110 Calculate density matrix (5140.86494s) started
T02 << 1463113776.46417999 Calculate density matrix (5155.18189s) stopped
T02 >> 1463113776.46426606 Construct density (483.83826s) started
T02 << 1463113777.80228710 Construct density (485.17628s) stopped
T02 >> 1463113777.81693912 Symmetrize density (0.02985s) started
T02 << 1463113777.81700706 Symmetrize density (0.02991s) stopped
T02 << 1463113777.81887794 Pseudo density (5647.67109s) stopped
T02 >> 1463113777.81894302 Atomic density matrices (1039.42173s) started
T02 << 1463113780.78649306 Atomic density matrices (1042.38928s) stopped
T02 >> 1463113780.78654599 Multipole moments (4.44338s) started
T02 << 1463113780.80194497 Multipole moments (4.45878s) stopped
T02 >> 1463113780.80197001 Normalize (2.30876s) started
T02 << 1463113780.80761003 Normalize (2.31440s) stopped
T02 >> 1463113780.80776691 Mix (140.11476s) started
T02 << 1463113781.22588801 Mix (140.53288s) stopped
T02 << 1463113781.22595692 Density (6837.39570s) stopped
T02 >> 1463113781.22599506 Hamiltonian (18254.17188s) started
T02 >> 1463113781.22601199 vbar (8.69908s) started
T02 << 1463113781.26159096 vbar (8.73466s) stopped
T02 >> 1463113781.26176190 XC 3D grid (10029.93791s) started
T02 >> 1463113781.68047404 van der Waals (9702.97623s) started
T02 >> 1463113781.78454399 semilocal (1951.32374s) started
T02 << 1463113787.22985697 semilocal (1956.76905s) stopped
T02 >> 1463113787.29993701 redistribute (992.16454s) started
T02 << 1463113788.25819612 redistribute (993.12280s) stopped
T02 >> 1463113788.25835490 libvdwxc nonlocal (6695.54397s) started
T02 << 1463113806.90455604 libvdwxc nonlocal (6714.19017s) stopped
T02 >> 1463113806.90460706 redistribute (993.12283s) started
T02 << 1463113808.49252510 redistribute (994.71075s) stopped
T02 << 1463113808.49400091 van der Waals (9729.78976s) stopped
T02 << 1463113808.91436005 XC 3D grid (10057.59050s) stopped
T02 >> 1463113808.91440606 Poisson (1832.88489s) started
T02 << 1463113813.40369797 Poisson (1837.37418s) stopped
T02 >> 1463113813.40379310 Hartree integrate/restrict (137.27040s) started
T02 << 1463113813.45248389 Hartree integrate/restrict (137.31909s) stopped
T02 >> 1463113813.45262790 Hartree integrate/restrict (137.31919s) started
T02 << 1463113813.77364612 Hartree integrate/restrict (137.64021s) stopped
T02 >> 1463113813.77375889 Atomic (3553.69954s) started
T02 >> 1463113813.77784109 XC Correction (0.01327s) started
T02 << 1463113813.77786899 XC Correction (0.01329s) stopped
T02 << 1463113826.03211498 Atomic (3565.95790s) stopped
T02 >> 1463113826.03227401 Communicate (2691.57652s) started
T02 << 1463113836.96294188 Communicate (2702.50719s) stopped
T02 << 1463113836.96298695 Hamiltonian (18309.90887s) stopped
T02 >> 1463113836.96301293 LCAO eigensolver (30561.09455s) started
T02 >> 1463113836.96302795 Potential matrix (644.51116s) started
T02 << 1463113838.40483308 Potential matrix (645.95297s) stopped
T02 >> 1463113838.40493393 DistributedAtomicCorrection (352.40970s) started
T02 << 1463113839.25794601 DistributedAtomicCorrection (353.26272s) stopped
T02 >> 1463113839.25808096 Distribute overlap matrix (3166.53814s) started
T02 >> 1463113839.25810599 blocked summation (2352.30698s) started
T02 << 1463113845.26699090 blocked summation (2358.31587s) stopped
T02 >> 1463113845.27666497 Scalapack redistribute (809.91455s) started
T02 << 1463113846.61520410 Scalapack redistribute (811.25308s) stopped
T02 << 1463113846.61533189 Distribute overlap matrix (3173.89539s) stopped
T02 >> 1463113846.61921191 Blacs Orbital Layouts (25148.48500s) started
T02 >> 1463113846.62796307 General diagonalize (25005.81806s) started
T02 << 1463113904.54029489 General diagonalize (25063.73040s) stopped
T02 >> 1463113904.54034710 Redistribute coefs (2.15480s) started
T02 << 1463113904.54568195 Redistribute coefs (2.16013s) stopped
T02 >> 1463113904.54572797 Send coefs to domains (136.63934s) started
T02 << 1463113904.67536402 Send coefs to domains (136.76897s) stopped
T02 << 1463113904.67581511 Blacs Orbital Layouts (25206.54160s) stopped
T02 >> 1463113904.67585993 Calculate projections (1246.98919s) started
T02 << 1463113907.53084302 Calculate projections (1249.84417s) stopped
T02 << 1463113907.53120899 LCAO eigensolver (30631.66275s) stopped
T02 >> 1463113908.63347292 Density (6837.39571s) started
T02 >> 1463113908.63348794 Pseudo density (5647.67114s) started
T02 >> 1463113908.63527203 Calculate density matrix (5155.18196s) started
T02 << 1463113923.39811492 Calculate density matrix (5169.94480s) stopped
T02 >> 1463113923.39817810 Construct density (485.17634s) started
T02 << 1463113924.74005389 Construct density (486.51822s) stopped
T02 >> 1463113924.75463700 Symmetrize density (0.02993s) started
T02 << 1463113924.75470901 Symmetrize density (0.03000s) stopped
T02 << 1463113924.75658011 Pseudo density (5663.79424s) stopped
T02 >> 1463113924.75665092 Atomic density matrices (1042.38931s) started
T02 << 1463113927.65316200 Atomic density matrices (1045.28582s) stopped
T02 >> 1463113927.65324402 Multipole moments (4.45879s) started
T02 << 1463113927.66852689 Multipole moments (4.47408s) stopped
T02 >> 1463113927.66855192 Normalize (2.31452s) started
T02 << 1463113927.67423105 Normalize (2.32020s) stopped
T02 >> 1463113927.67436695 Mix (140.53295s) started
T02 << 1463113928.06260800 Mix (140.92119s) stopped
T02 << 1463113928.06268311 Density (6856.82493s) stopped
T02 >> 1463113928.06271696 Hamiltonian (18309.90888s) started
T02 >> 1463113928.06273198 vbar (8.73475s) started
T02 << 1463113928.08723092 vbar (8.75925s) stopped
T02 >> 1463113928.08736491 XC 3D grid (10057.59054s) started
T02 >> 1463113928.59859300 van der Waals (9729.78980s) started
T02 >> 1463113928.70145607 semilocal (1956.76913s) started
T02 << 1463113934.05923200 semilocal (1962.12690s) stopped
T02 >> 1463113934.12931299 redistribute (994.71081s) started
T02 << 1463113935.12614107 redistribute (995.70764s) stopped
T02 >> 1463113935.12630010 libvdwxc nonlocal (6714.19021s) started
T02 << 1463113954.24062109 libvdwxc nonlocal (6733.30453s) stopped
T02 >> 1463113954.24071407 redistribute (995.70768s) started
T02 << 1463113955.94287491 redistribute (997.40984s) stopped
T02 << 1463113955.94425702 van der Waals (9757.13546s) stopped
T02 << 1463113956.35819006 XC 3D grid (10085.86136s) stopped
T02 >> 1463113956.35824299 Poisson (1837.37425s) started
T02 << 1463113960.79546094 Poisson (1841.81147s) stopped
T02 >> 1463113960.79556704 Hartree integrate/restrict (137.64026s) started
T02 << 1463113960.83490992 Hartree integrate/restrict (137.67960s) stopped
T02 >> 1463113960.83496404 Hartree integrate/restrict (137.67964s) started
T02 << 1463113961.17831206 Hartree integrate/restrict (138.02298s) stopped
T02 >> 1463113961.17840004 Atomic (3565.95792s) started
T02 >> 1463113961.18173194 XC Correction (0.01331s) started
T02 << 1463113961.18175411 XC Correction (0.01333s) stopped
T02 << 1463113973.44537091 Atomic (3578.22489s) stopped
T02 >> 1463113973.44552207 Communicate (2702.50722s) started
T02 << 1463113984.28312612 Communicate (2713.34483s) stopped
T02 << 1463113984.28316998 Hamiltonian (18366.12933s) stopped
T02 >> 1463113984.28319907 LCAO eigensolver (30631.66277s) started
T02 >> 1463113984.28321290 Potential matrix (645.95303s) started
T02 << 1463113985.73419499 Potential matrix (647.40401s) stopped
T02 >> 1463113985.73428297 DistributedAtomicCorrection (353.26275s) started
T02 << 1463113986.58327007 DistributedAtomicCorrection (354.11174s) stopped
T02 >> 1463113986.58340907 Distribute overlap matrix (3173.89541s) started
T02 >> 1463113986.58343506 blocked summation (2358.31590s) started
T02 << 1463113992.57713795 blocked summation (2364.30961s) stopped
T02 >> 1463113992.58695507 Scalapack redistribute (811.25316s) started
T02 << 1463113993.99131608 Scalapack redistribute (812.65752s) stopped
T02 << 1463113993.99139500 Distribute overlap matrix (3181.30339s) stopped
T02 >> 1463113993.99593997 Blacs Orbital Layouts (25206.54162s) started
T02 >> 1463113994.00424790 General diagonalize (25063.73044s) started
T02 << 1463114052.13444591 General diagonalize (25121.86063s) stopped
T02 >> 1463114052.13449693 Redistribute coefs (2.16017s) started
T02 << 1463114052.13985896 Redistribute coefs (2.16553s) stopped
T02 >> 1463114052.13990688 Send coefs to domains (136.76902s) started
T02 << 1463114052.26494002 Send coefs to domains (136.89405s) stopped
T02 << 1463114052.26537204 Blacs Orbital Layouts (25264.81106s) stopped
T02 >> 1463114052.26542306 Calculate projections (1249.84423s) started
T02 << 1463114055.11942291 Calculate projections (1252.69823s) stopped
T02 << 1463114055.11979508 LCAO eigensolver (30702.49937s) stopped
T02 >> 1463114056.19345498 Density (6856.82494s) started
T02 >> 1463114056.19347095 Pseudo density (5663.79429s) started
T02 >> 1463114056.19520593 Calculate density matrix (5169.94485s) started
T02 << 1463114070.50248694 Calculate density matrix (5184.25213s) stopped
T02 >> 1463114070.50256705 Construct density (486.51827s) started
T02 << 1463114071.84629202 Construct density (487.86200s) stopped
T02 >> 1463114071.86084199 Symmetrize density (0.03002s) started
T02 << 1463114071.86090994 Symmetrize density (0.03009s) stopped
T02 << 1463114071.86278200 Pseudo density (5679.46360s) stopped
T02 >> 1463114071.86284995 Atomic density matrices (1045.28588s) started
T02 << 1463114074.78012395 Atomic density matrices (1048.20315s) stopped
T02 >> 1463114074.78017902 Multipole moments (4.47409s) started
T02 << 1463114074.79589295 Multipole moments (4.48981s) stopped
T02 >> 1463114074.79591799 Normalize (2.32031s) started
T02 << 1463114074.80169010 Normalize (2.32609s) stopped
T02 >> 1463114074.80177498 Mix (140.92126s) started
T02 << 1463114075.21416497 Mix (141.33365s) stopped
T02 << 1463114075.21421409 Density (6875.84570s) stopped
T02 >> 1463114075.21424007 Hamiltonian (18366.12935s) started
T02 >> 1463114075.21425390 vbar (8.75933s) started
T02 << 1463114075.23107910 vbar (8.77615s) stopped
T02 >> 1463114075.23117304 XC 3D grid (10085.86140s) started
T02 >> 1463114075.70440197 van der Waals (9757.13552s) started
T02 >> 1463114075.81271195 semilocal (1962.12701s) started
T02 << 1463114081.16532493 semilocal (1967.47962s) stopped
T02 >> 1463114081.23358202 redistribute (997.40990s) started
T02 << 1463114082.26425791 redistribute (998.44057s) stopped
T02 >> 1463114082.26437402 libvdwxc nonlocal (6733.30460s) started
T02 << 1463114100.44458604 libvdwxc nonlocal (6751.48481s) stopped
T02 >> 1463114100.44466090 redistribute (998.44061s) started
T02 << 1463114102.20491910 redistribute (1000.20086s) stopped
T02 << 1463114102.20652008 van der Waals (9783.63763s) stopped
T02 << 1463114102.61892700 XC 3D grid (10113.24916s) stopped
T02 >> 1463114102.61896992 Poisson (1841.81155s) started
T02 << 1463114106.98883510 Poisson (1846.18142s) stopped
T02 >> 1463114106.98888993 Hartree integrate/restrict (138.02302s) started
T02 << 1463114107.02493691 Hartree integrate/restrict (138.05907s) stopped
T02 >> 1463114107.02499008 Hartree integrate/restrict (138.05910s) started
T02 << 1463114107.38599300 Hartree integrate/restrict (138.42011s) stopped
T02 >> 1463114107.38607407 Atomic (3578.22492s) started
T02 >> 1463114107.38906598 XC Correction (0.01334s) started
T02 << 1463114107.38908601 XC Correction (0.01336s) stopped
T02 << 1463114119.56104302 Atomic (3590.39989s) stopped
T02 >> 1463114119.56116796 Communicate (2713.34486s) started
T02 << 1463114130.53093505 Communicate (2724.31462s) stopped
T02 << 1463114130.53097105 Hamiltonian (18421.44608s) stopped
T02 >> 1463114130.53099489 LCAO eigensolver (30702.49939s) started
T02 >> 1463114130.53100801 Potential matrix (647.40406s) started
T02 << 1463114131.97127891 Potential matrix (648.84433s) stopped
T02 >> 1463114131.97136497 DistributedAtomicCorrection (354.11178s) started
T02 << 1463114132.79832506 DistributedAtomicCorrection (354.93875s) stopped
T02 >> 1463114132.79843092 Distribute overlap matrix (3181.30340s) started
T02 >> 1463114132.79845500 blocked summation (2364.30964s) started
T02 << 1463114138.90799499 blocked summation (2370.41918s) stopped
T02 >> 1463114138.91731691 Scalapack redistribute (812.65756s) started
T02 << 1463114140.12125993 Scalapack redistribute (813.86150s) stopped
T02 << 1463114140.12133002 Distribute overlap matrix (3188.62630s) stopped
T02 >> 1463114140.12592506 Blacs Orbital Layouts (25264.81108s) started
T02 >> 1463114140.13411999 General diagonalize (25121.86067s) started
T02 << 1463114195.49444795 General diagonalize (25177.22100s) stopped
T02 >> 1463114195.49449110 Redistribute coefs (2.16557s) started
T02 << 1463114195.49954510 Redistribute coefs (2.17062s) stopped
T02 >> 1463114195.49958611 Send coefs to domains (136.89409s) started
T02 << 1463114195.60036111 Send coefs to domains (136.99487s) stopped
T02 << 1463114195.60070395 Blacs Orbital Layouts (25320.28586s) stopped
T02 >> 1463114195.60074592 Calculate projections (1252.69829s) started
T02 << 1463114198.46731997 Calculate projections (1255.56487s) stopped
T02 << 1463114198.46765900 LCAO eigensolver (30770.43605s) stopped
T02 >> 1463114199.55808210 Density (6875.84571s) started
T02 >> 1463114199.55809689 Pseudo density (5679.46365s) started
T02 >> 1463114199.56193709 Calculate density matrix (5184.25218s) started
T02 << 1463114213.84717393 Calculate density matrix (5198.53742s) stopped
T02 >> 1463114213.84723592 Construct density (487.86206s) started
T02 << 1463114215.18496394 Construct density (489.19979s) stopped
T02 >> 1463114215.20121288 Symmetrize density (0.03011s) started
T02 << 1463114215.20127010 Symmetrize density (0.03017s) stopped
T02 << 1463114215.20352507 Pseudo density (5695.10908s) stopped
T02 >> 1463114215.20357990 Atomic density matrices (1048.20318s) started
T02 << 1463114218.09035707 Atomic density matrices (1051.08996s) stopped
T02 >> 1463114218.09040403 Multipole moments (4.48982s) started
T02 << 1463114218.10734606 Multipole moments (4.50677s) stopped
T02 >> 1463114218.10736895 Normalize (2.32615s) started
T02 << 1463114218.11454511 Normalize (2.33333s) stopped
T02 >> 1463114218.11459994 Mix (141.33370s) started
T02 << 1463114218.60246611 Mix (141.82157s) stopped
T02 << 1463114218.60252905 Density (6894.89016s) stopped
T02 >> 1463114218.60255694 Hamiltonian (18421.44609s) started
T02 >> 1463114218.60257101 vbar (8.77621s) started
T02 << 1463114218.62661600 vbar (8.80025s) stopped
T02 >> 1463114218.62675595 XC 3D grid (10113.24919s) started
T02 >> 1463114219.05438209 van der Waals (9783.63768s) started
T02 >> 1463114219.16102910 semilocal (1967.47969s) started
T02 << 1463114224.61590695 semilocal (1972.93457s) stopped
T02 >> 1463114224.68406796 redistribute (1000.20094s) started
T02 << 1463114225.59219503 redistribute (1001.10907s) stopped
T02 >> 1463114225.59230900 libvdwxc nonlocal (6751.48486s) started
T02 << 1463114244.21342206 libvdwxc nonlocal (6770.10598s) stopped
T02 >> 1463114244.21349406 redistribute (1001.10910s) started
T02 << 1463114246.10711288 redistribute (1003.00272s) stopped
T02 << 1463114246.10866594 van der Waals (9810.69196s) stopped
T02 << 1463114246.52265310 XC 3D grid (10141.14509s) stopped
T02 >> 1463114246.52271104 Poisson (1846.18146s) started
T02 << 1463114250.99750400 Poisson (1850.65625s) stopped
T02 >> 1463114250.99761605 Hartree integrate/restrict (138.42014s) started
T02 << 1463114251.03351903 Hartree integrate/restrict (138.45604s) stopped
T02 >> 1463114251.03362894 Hartree integrate/restrict (138.45611s) started
T02 << 1463114251.38437700 Hartree integrate/restrict (138.80686s) stopped
T02 >> 1463114251.38445210 Atomic (3590.39992s) started
T02 >> 1463114251.38705206 XC Correction (0.01338s) started
T02 << 1463114251.38706899 XC Correction (0.01339s) stopped
T02 << 1463114263.10420108 Atomic (3602.11967s) stopped
T02 >> 1463114263.10432005 Communicate (2724.31465s) started
T02 << 1463114273.68551707 Communicate (2734.89584s) stopped
T02 << 1463114273.68554592 Hamiltonian (18476.52908s) stopped
T02 >> 1463114273.68556690 LCAO eigensolver (30770.43607s) started
T02 >> 1463114273.68558002 Potential matrix (648.84438s) started
T02 << 1463114275.13267493 Potential matrix (650.29147s) stopped
T02 >> 1463114275.13274503 DistributedAtomicCorrection (354.93878s) started
T02 << 1463114275.95450592 DistributedAtomicCorrection (355.76054s) stopped
T02 >> 1463114275.95461106 Distribute overlap matrix (3188.62632s) started
T02 >> 1463114275.95463490 blocked summation (2370.41921s) started
T02 << 1463114282.02547789 blocked summation (2376.49006s) stopped
T02 >> 1463114282.03478098 Scalapack redistribute (813.86154s) started
T02 << 1463114283.33623099 Scalapack redistribute (815.16299s) stopped
T02 << 1463114283.33631492 Distribute overlap matrix (3196.00802s) stopped
T02 >> 1463114283.34099603 Blacs Orbital Layouts (25320.28588s) started
T02 >> 1463114283.34931588 General diagonalize (25177.22104s) started
T02 << 1463114339.25808907 General diagonalize (25233.12981s) stopped
T02 >> 1463114339.25813198 Redistribute coefs (2.17065s) started
T02 << 1463114339.26290989 Redistribute coefs (2.17543s) stopped
T02 >> 1463114339.26297212 Send coefs to domains (136.99490s) started
T02 << 1463114339.58683395 Send coefs to domains (137.31876s) stopped
T02 << 1463114339.58721805 Blacs Orbital Layouts (25376.53210s) stopped
T02 >> 1463114339.58725691 Calculate projections (1255.56491s) started
T02 << 1463114342.45840001 Calculate projections (1258.43606s) stopped
T02 << 1463114342.45872593 LCAO eigensolver (30839.20923s) stopped
T02 << 1463114343.51200199 SCF-cycle (56785.36993s) stopped
T02 >> 1463114347.96465898 Force calculation (7334.58932s) started
T02 >> 1463114347.96470094 LCAO forces (5920.48404s) started
T02 >> 1463114347.96503305 Initial (0.00196s) started
T02 << 1463114347.96504307 Initial (0.00197s) stopped
T02 >> 1463114347.97219706 Get density matrix (3158.70016s) started
T02 << 1463114357.15863800 Get density matrix (3167.88660s) stopped
T02 >> 1463114357.15868306 Potential (828.06234s) started
T02 << 1463114366.90875101 Potential (837.81241s) stopped
T02 >> 1463114366.90881205 Get density matrix (3167.88663s) started
T02 << 1463114394.98794794 Get density matrix (3195.96577s) stopped
T02 >> 1463114394.98800802 Prepare TCI loop (223.40600s) started
T02 >> 1463114394.98859596 Get neighbors (184.25529s) started
T02 << 1463114397.05449891 Get neighbors (186.32119s) stopped
T02 >> 1463114397.05557704 broadcast dH (39.05067s) started
T02 << 1463114397.87179494 broadcast dH (39.86689s) stopped
T02 << 1463114397.87183690 Prepare TCI loop (226.28983s) stopped
T02 >> 1463114397.87185597 Not so complicated loop (548.23401s) started
T02 << 1463114404.14769411 Not so complicated loop (554.50985s) stopped
T02 >> 1463114404.27530789 Complicated loop (1148.96588s) started
T02 << 1463114417.59440994 Complicated loop (1162.28498s) stopped
T02 >> 1463114417.60433197 Wait for sum (0.00931s) started
T02 << 1463114417.60442090 Wait for sum (0.00940s) stopped
T02 << 1463114417.60443592 LCAO forces (5990.12377s) stopped
T02 << 1463114435.82846594 Force calculation (7422.45313s) stopped
T02 >> 1463114435.84698009 Initialization (11937.32426s) started
T02 << 1463114435.84716296 Initialization (11937.32445s) stopped
T02 >> 1463114435.84743810 Initialization (11937.32446s) started
T02 << 1463114435.84757304 Initialization (11937.32460s) stopped
T02 >> 1463114435.84771109 Initialization (11937.32461s) started
T02 << 1463114435.84784603 Initialization (11937.32475s) stopped
T02 >> 1463114456.20700002 Initialization (11937.32477s) started
T02 >> 1463114456.25112295 Basic WFS set positions (11.55490s) started
T02 >> 1463114456.25114799 Redistribute (0.03255s) started
T02 << 1463114456.25128198 Redistribute (0.03269s) stopped
T02 << 1463114456.41583490 Basic WFS set positions (11.71961s) stopped
T02 >> 1463114456.41589308 Basis functions set positions (191.14800s) started
T02 << 1463114458.75792003 Basis functions set positions (193.49003s) stopped
T02 >> 1463114458.76176596 TCI: Calculate S, T, P (1776.59522s) started
T02 << 1463114480.98568606 TCI: Calculate S, T, P (1798.81914s) stopped
T02 >> 1463114480.98579407 blocked summation (3243.68779s) started
T02 << 1463114528.65495205 blocked summation (3291.35695s) stopped
T02 >> 1463114528.66420197 Scalapack redistribute (441.06289s) started
T02 << 1463114531.44765496 Scalapack redistribute (443.84634s) stopped
T02 >> 1463114531.44869494 blocked summation (3291.35699s) started
T02 << 1463114532.47033310 blocked summation (3292.37862s) stopped
T02 >> 1463114532.47912502 Scalapack redistribute (443.84639s) started
T02 << 1463114532.77804804 Scalapack redistribute (444.14531s) stopped
T02 >> 1463114532.78016591 Redistribute (0.12604s) started
T02 << 1463114532.78098512 Redistribute (0.12686s) stopped
T02 >> 1463114534.75385690 Redistribute (0.12688s) started
T02 << 1463114534.75461197 Redistribute (0.12763s) stopped
T02 >> 1463114534.76828790 LCAO WFS Initialize (6100.88105s) started
T02 >> 1463114534.76834893 Density initialize from wavefunctions (1233.32879s) started
T02 >> 1463114534.77320695 Calculate density matrix (846.68194s) started
T02 << 1463114544.67404509 Calculate density matrix (856.58278s) stopped
T02 >> 1463114544.67410803 Construct density (113.85896s) started
T02 << 1463114546.01332498 Construct density (115.19818s) stopped
T02 >> 1463114546.02764392 Symmetrize density (0.00694s) started
T02 << 1463114546.02771997 Symmetrize density (0.00702s) stopped
T02 << 1463114549.21820807 Density initialize from wavefunctions (1247.77865s) stopped
T02 >> 1463114549.21842599 Hamiltonian (4866.54776s) started
T02 >> 1463114549.21844196 vbar (2.04760s) started
T02 << 1463114549.24400806 vbar (2.07317s) stopped
T02 >> 1463114549.24412394 XC 3D grid (2386.05555s) started
T02 >> 1463114549.70297098 van der Waals (2308.74961s) started
T02 >> 1463114549.80824995 semilocal (469.02397s) started
T02 << 1463114555.24432993 semilocal (474.46005s) stopped
T02 >> 1463114555.31032109 redistribute (230.45044s) started
T02 << 1463114556.28453207 redistribute (231.42465s) stopped
T02 >> 1463114556.28457403 libvdwxc nonlocal (1594.09121s) started
T02 << 1463114574.59658003 libvdwxc nonlocal (1612.40322s) stopped
T02 >> 1463114574.59664702 redistribute (231.42468s) started
T02 << 1463114576.39433789 redistribute (233.22237s) stopped
T02 << 1463114576.39595509 van der Waals (2335.44259s) stopped
T02 << 1463114576.80737710 XC 3D grid (2413.61880s) stopped
T02 >> 1463114576.80741906 Poisson (878.25378s) started
T02 << 1463114586.21366906 Poisson (887.66003s) stopped
T02 >> 1463114586.21372104 Hartree integrate/restrict (32.76964s) started
T02 << 1463114586.25071406 Hartree integrate/restrict (32.80663s) stopped
T02 >> 1463114586.25076294 Hartree integrate/restrict (32.80666s) started
T02 << 1463114586.57828403 Hartree integrate/restrict (33.13418s) stopped
T02 >> 1463114586.57836390 Atomic (904.76356s) started
T02 >> 1463114586.58198404 XC Correction (0.00333s) started
T02 << 1463114586.58200598 XC Correction (0.00336s) stopped
T02 << 1463114599.02067208 Atomic (917.20587s) stopped
T02 >> 1463114599.02085900 Communicate (662.60390s) started
T02 << 1463114610.53886604 Communicate (674.12191s) stopped
T02 << 1463114610.53890109 Hamiltonian (4927.86824s) stopped
T02 << 1463114610.53891492 LCAO WFS Initialize (6176.65168s) stopped
T02 << 1463114610.55121398 Initialization (12091.66898s) stopped
T02 >> 1463114610.57898998 SCF-cycle (56785.36995s) started
T02 >> 1463114610.57904196 LCAO eigensolver (30839.20925s) started
T02 >> 1463114610.57905507 Potential matrix (650.29151s) started
T02 << 1463114612.01131201 Potential matrix (651.72377s) stopped
T02 >> 1463114612.01139498 DistributedAtomicCorrection (355.76058s) started
T02 << 1463114612.82915807 DistributedAtomicCorrection (356.57834s) stopped
T02 >> 1463114612.82920289 Distribute overlap matrix (3196.00803s) started
T02 >> 1463114612.82925200 blocked summation (2376.49009s) started
T02 << 1463114618.92390704 blocked summation (2382.58475s) stopped
T02 >> 1463114618.93317294 Scalapack redistribute (815.16303s) started
T02 << 1463114620.26407695 Scalapack redistribute (816.49394s) stopped
T02 << 1463114620.26414609 Distribute overlap matrix (3203.44298s) stopped
T02 >> 1463114620.26835608 Blacs Orbital Layouts (25376.53212s) started
T02 >> 1463114620.27660894 General diagonalize (25233.12984s) started
T02 << 1463114676.80832195 General diagonalize (25289.66155s) stopped
T02 >> 1463114676.80837393 Redistribute coefs (2.17548s) started
T02 << 1463114676.81386900 Redistribute coefs (2.18097s) stopped
T02 >> 1463114676.81391811 Send coefs to domains (137.31879s) started
T02 << 1463114677.00338411 Send coefs to domains (137.50826s) stopped
T02 << 1463114677.00391412 Blacs Orbital Layouts (25433.26768s) stopped
T02 >> 1463114677.00394607 Calculate projections (1258.43611s) started
T02 << 1463114679.86632109 Calculate projections (1261.29848s) stopped
T02 << 1463114679.86675906 LCAO eigensolver (30908.49696s) stopped
T02 >> 1463114680.92099690 Density (6894.89018s) started
T02 >> 1463114680.92101407 Pseudo density (5695.10913s) started
T02 >> 1463114680.92393589 Calculate density matrix (5198.53746s) started
T02 << 1463114695.20574307 Calculate density matrix (5212.81926s) stopped
T02 >> 1463114695.20580912 Construct density (489.19984s) started
T02 << 1463114696.54554296 Construct density (490.53957s) stopped
T02 >> 1463114696.56164789 Symmetrize density (0.03018s) started
T02 << 1463114696.56172109 Symmetrize density (0.03026s) stopped
T02 << 1463114696.56406498 Pseudo density (5710.75218s) stopped
T02 >> 1463114696.56413198 Atomic density matrices (1051.08998s) started
T02 << 1463114699.48168492 Atomic density matrices (1054.00754s) stopped
T02 >> 1463114699.48173809 Multipole moments (4.50678s) started
T02 << 1463114699.49741292 Multipole moments (4.52246s) stopped
T02 >> 1463114699.49743700 Normalize (2.33337s) started
T02 << 1463114699.50357795 Normalize (2.33951s) stopped
T02 >> 1463114699.50362492 Mix (141.82163s) started
T02 << 1463114699.84445500 Mix (142.16246s) stopped
T02 << 1463114699.84455800 Density (6913.81374s) stopped
T02 >> 1463114699.84460092 Hamiltonian (18476.52909s) started
T02 >> 1463114699.84462094 vbar (8.80033s) started
T02 << 1463114699.87538505 vbar (8.83109s) stopped
T02 >> 1463114699.87555599 XC 3D grid (10141.14514s) started
T02 >> 1463114700.33312798 van der Waals (9810.69204s) started
T02 >> 1463114700.43970990 semilocal (1972.93462s) started
T02 << 1463114705.88472104 semilocal (1978.37963s) stopped
T02 >> 1463114705.95318007 redistribute (1003.00282s) started
T02 << 1463114706.92285705 redistribute (1003.97249s) stopped
T02 >> 1463114706.92300701 libvdwxc nonlocal (6770.10603s) started
T02 << 1463114725.67869401 libvdwxc nonlocal (6788.86171s) stopped
T02 >> 1463114725.67874289 redistribute (1003.97253s) started
T02 << 1463114727.26306391 redistribute (1005.55685s) stopped
T02 << 1463114727.26526308 van der Waals (9837.62418s) stopped
T02 << 1463114727.67120695 XC 3D grid (10168.94079s) stopped
T02 >> 1463114727.67125893 Poisson (1850.65633s) started
T02 << 1463114733.46395707 Poisson (1856.44903s) stopped
T02 >> 1463114733.46408701 Hartree integrate/restrict (138.80689s) started
T02 << 1463114733.50544310 Hartree integrate/restrict (138.84825s) stopped
T02 >> 1463114733.50554299 Hartree integrate/restrict (138.84832s) started
T02 << 1463114733.82904005 Hartree integrate/restrict (139.17182s) stopped
T02 >> 1463114733.82914090 Atomic (3602.11970s) started
T02 >> 1463114733.83282089 XC Correction (0.01340s) started
T02 << 1463114733.83284307 XC Correction (0.01343s) stopped
T02 << 1463114746.25053811 Atomic (3614.54109s) stopped
T02 >> 1463114746.25070000 Communicate (2734.89587s) started
T02 << 1463114757.80990100 Communicate (2746.45507s) stopped
T02 << 1463114757.80993199 Hamiltonian (18534.49442s) stopped
T02 >> 1463114757.80995488 LCAO eigensolver (30908.49698s) started
T02 >> 1463114757.80996895 Potential matrix (651.72382s) started
T02 << 1463114759.24387002 Potential matrix (653.15772s) stopped
T02 >> 1463114759.24395800 DistributedAtomicCorrection (356.57838s) started
T02 << 1463114760.07670212 DistributedAtomicCorrection (357.41112s) stopped
T02 >> 1463114760.07683611 Distribute overlap matrix (3203.44299s) started
T02 >> 1463114760.07686210 blocked summation (2382.58478s) started
T02 << 1463114766.16247892 blocked summation (2388.67040s) stopped
T02 >> 1463114766.17218590 Scalapack redistribute (816.49399s) started
T02 << 1463114767.58229089 Scalapack redistribute (817.90409s) stopped
T02 << 1463114767.58241510 Distribute overlap matrix (3210.94857s) stopped
T02 >> 1463114767.58745909 Blacs Orbital Layouts (25433.26770s) started
T02 >> 1463114767.59577107 General diagonalize (25289.66159s) started
T02 << 1463114823.92841697 General diagonalize (25345.99424s) stopped
T02 >> 1463114823.92846894 Redistribute coefs (2.18101s) started
T02 << 1463114823.93399096 Redistribute coefs (2.18653s) stopped
T02 >> 1463114823.93403912 Send coefs to domains (137.50830s) started
T02 << 1463114824.05342007 Send coefs to domains (137.62768s) stopped
T02 << 1463114824.05386901 Blacs Orbital Layouts (25489.73411s) stopped
T02 >> 1463114824.05391908 Calculate projections (1261.29854s) started
T02 << 1463114826.91783190 Calculate projections (1264.16246s) stopped
T02 << 1463114826.91819406 LCAO eigensolver (30977.60522s) stopped
T02 >> 1463114827.97319388 Density (6913.81375s) started
T02 >> 1463114827.97321105 Pseudo density (5710.75223s) started
T02 >> 1463114827.97624898 Calculate density matrix (5212.81931s) started
T02 << 1463114842.39330602 Calculate density matrix (5227.23636s) stopped
T02 >> 1463114842.39340901 Construct density (490.53963s) started
T02 << 1463114843.73481297 Construct density (491.88103s) stopped
T02 >> 1463114843.75145602 Symmetrize density (0.03028s) started
T02 << 1463114843.75152302 Symmetrize density (0.03034s) stopped
T02 << 1463114843.75383306 Pseudo density (5726.53285s) stopped
T02 >> 1463114843.75390196 Atomic density matrices (1054.00756s) started
T02 << 1463114846.66660500 Atomic density matrices (1056.92027s) stopped
T02 >> 1463114846.66665792 Multipole moments (4.52247s) started
T02 << 1463114846.68210506 Multipole moments (4.53792s) stopped
T02 >> 1463114846.68213105 Normalize (2.33954s) started
T02 << 1463114846.68848300 Normalize (2.34589s) stopped
T02 >> 1463114846.68853211 Mix (142.16256s) started
T02 << 1463114847.07329011 Mix (142.54732s) stopped
T02 << 1463114847.07334590 Density (6932.91390s) stopped
T02 >> 1463114847.07337499 Hamiltonian (18534.49444s) started
T02 >> 1463114847.07339001 vbar (8.83119s) started
T02 << 1463114847.10404801 vbar (8.86184s) stopped
T02 >> 1463114847.10419607 XC 3D grid (10168.94083s) started
T02 >> 1463114847.56095695 van der Waals (9837.62428s) started
T02 >> 1463114847.66750193 semilocal (1978.37971s) started
T02 << 1463114853.11586189 semilocal (1983.82807s) stopped
T02 >> 1463114853.18551207 redistribute (1005.55692s) started
T02 << 1463114854.10668492 redistribute (1006.47810s) stopped
T02 >> 1463114854.10683799 libvdwxc nonlocal (6788.86175s) started
T02 << 1463114873.48252106 libvdwxc nonlocal (6808.23743s) stopped
T02 >> 1463114873.48259211 redistribute (1006.47813s) started
T02 << 1463114875.06283498 redistribute (1008.05838s) stopped
T02 << 1463114875.06469297 van der Waals (9865.12801s) stopped
T02 << 1463114875.47636795 XC 3D grid (10197.31300s) stopped
T02 >> 1463114875.47641706 Poisson (1856.44913s) started
T02 << 1463114881.36168408 Poisson (1862.33440s) stopped
T02 >> 1463114881.36178207 Hartree integrate/restrict (139.17186s) started
T02 << 1463114881.41384912 Hartree integrate/restrict (139.22393s) stopped
T02 >> 1463114881.41394210 Hartree integrate/restrict (139.22399s) started
T02 << 1463114881.77128911 Hartree integrate/restrict (139.58133s) stopped
T02 >> 1463114881.77137995 Atomic (3614.54112s) started
T02 >> 1463114881.77422404 XC Correction (0.01344s) started
T02 << 1463114881.77424097 XC Correction (0.01346s) stopped
T02 << 1463114894.22147298 Atomic (3626.99121s) stopped
T02 >> 1463114894.22159600 Communicate (2746.45509s) started
T02 << 1463114905.79387307 Communicate (2758.02736s) stopped
T02 << 1463114905.79390907 Hamiltonian (18593.21497s) stopped
T02 >> 1463114905.79393291 LCAO eigensolver (30977.60524s) started
T02 >> 1463114905.79394603 Potential matrix (653.15777s) started
T02 << 1463114907.23562407 Potential matrix (654.59945s) stopped
T02 >> 1463114907.23569989 DistributedAtomicCorrection (357.41117s) started
T02 << 1463114908.06103802 DistributedAtomicCorrection (358.23650s) stopped
T02 >> 1463114908.06114793 Distribute overlap matrix (3210.94858s) started
T02 >> 1463114908.06117201 blocked summation (2388.67044s) started
T02 << 1463114914.17826700 blocked summation (2394.78753s) stopped
T02 >> 1463114914.18757200 Scalapack redistribute (817.90416s) started
T02 << 1463114915.54807806 Scalapack redistribute (819.26467s) stopped
T02 << 1463114915.54818392 Distribute overlap matrix (3218.43562s) stopped
T02 >> 1463114915.55291700 Blacs Orbital Layouts (25489.73413s) started
T02 >> 1463114915.56164408 General diagonalize (25345.99428s) started
T02 << 1463114971.31338406 General diagonalize (25401.74602s) stopped
T02 >> 1463114971.31342793 Redistribute coefs (2.18657s) started
T02 << 1463114971.31804204 Redistribute coefs (2.19118s) stopped
T02 >> 1463114971.31808209 Send coefs to domains (137.62776s) started
T02 << 1463114971.74219704 Send coefs to domains (138.05187s) stopped
T02 << 1463114971.74268889 Blacs Orbital Layouts (25545.92390s) stopped
T02 >> 1463114971.74272799 Calculate projections (1264.16251s) started
T02 << 1463114974.60987806 Calculate projections (1267.02966s) stopped
T02 << 1463114974.61007094 LCAO eigensolver (31046.42138s) stopped
T02 >> 1463114975.70001101 Density (6932.91392s) started
T02 >> 1463114975.70002508 Pseudo density (5726.53291s) started
T02 >> 1463114975.70291400 Calculate density matrix (5227.23643s) started
T02 << 1463114989.95000291 Calculate density matrix (5241.48352s) stopped
T02 >> 1463114989.95005608 Construct density (491.88110s) started
T02 << 1463114991.27934909 Construct density (493.21039s) stopped
T02 >> 1463114991.29328704 Symmetrize density (0.03036s) started
T02 << 1463114991.29334307 Symmetrize density (0.03042s) stopped
T02 << 1463114991.29529595 Pseudo density (5742.12818s) stopped
T02 >> 1463114991.29535103 Atomic density matrices (1056.92030s) started
T02 << 1463114994.26689410 Atomic density matrices (1059.89184s) stopped
T02 >> 1463114994.26694107 Multipole moments (4.53794s) started
T02 << 1463114994.28263998 Multipole moments (4.55364s) stopped
T02 >> 1463114994.28266311 Normalize (2.34593s) started
T02 << 1463114994.28847504 Normalize (2.35174s) stopped
T02 >> 1463114994.28852296 Mix (142.54737s) started
T02 << 1463114994.69539499 Mix (142.95424s) stopped
T02 << 1463114994.69545603 Density (6951.90936s) stopped
T02 >> 1463114994.69548512 Hamiltonian (18593.21498s) started
T02 >> 1463114994.69550109 vbar (8.86193s) started
T02 << 1463114994.71507812 vbar (8.88151s) stopped
T02 >> 1463114994.71516895 XC 3D grid (10197.31304s) started
T02 >> 1463114995.21860003 van der Waals (9865.12808s) started
T02 >> 1463114995.32212591 semilocal (1983.82812s) started
T02 << 1463115000.81593990 semilocal (1989.32194s) stopped
T02 >> 1463115000.88873506 redistribute (1008.05849s) started
T02 << 1463115001.79840112 redistribute (1008.96816s) stopped
T02 >> 1463115001.79850793 libvdwxc nonlocal (6808.23748s) started
T02 << 1463115020.44163799 libvdwxc nonlocal (6826.88061s) stopped
T02 >> 1463115020.44171095 redistribute (1008.96819s) started
T02 << 1463115022.31022906 redistribute (1010.83671s) stopped
T02 << 1463115022.31156111 van der Waals (9892.22104s) stopped
T02 << 1463115022.73548603 XC 3D grid (10225.33336s) stopped
T02 >> 1463115022.73552895 Poisson (1862.33447s) started
T02 << 1463115028.69076800 Poisson (1868.28971s) stopped
T02 >> 1463115028.69083309 Hartree integrate/restrict (139.58137s) started
T02 << 1463115028.73821592 Hartree integrate/restrict (139.62875s) stopped
T02 >> 1463115028.73826790 Hartree integrate/restrict (139.62878s) started
T02 << 1463115029.06194210 Hartree integrate/restrict (139.95246s) stopped
T02 >> 1463115029.06203389 Atomic (3626.99124s) started
T02 >> 1463115029.06529403 XC Correction (0.01347s) started
T02 << 1463115029.06532311 XC Correction (0.01350s) stopped
T02 << 1463115041.41774607 Atomic (3639.34695s) stopped
T02 >> 1463115041.41789508 Communicate (2758.02739s) started
T02 << 1463115053.09192610 Communicate (2769.70142s) stopped
T02 << 1463115053.09196901 Hamiltonian (18651.61147s) stopped
T02 >> 1463115053.09199810 LCAO eigensolver (31046.42140s) started
T02 >> 1463115053.09201097 Potential matrix (654.59949s) started
T02 << 1463115054.53273201 Potential matrix (656.04021s) stopped
T02 >> 1463115054.53283310 DistributedAtomicCorrection (358.23654s) started
T02 << 1463115055.37329602 DistributedAtomicCorrection (359.07701s) stopped
T02 >> 1463115055.37343311 Distribute overlap matrix (3218.43563s) started
T02 >> 1463115055.37345910 blocked summation (2394.78756s) started
T02 << 1463115061.39533710 blocked summation (2400.80944s) stopped
T02 >> 1463115061.40527701 Scalapack redistribute (819.26473s) started
T02 << 1463115062.84724092 Scalapack redistribute (820.70670s) stopped
T02 << 1463115062.84736896 Distribute overlap matrix (3225.90957s) stopped
T02 >> 1463115062.85176396 Blacs Orbital Layouts (25545.92392s) started
T02 >> 1463115062.85993004 General diagonalize (25401.74606s) started
T02 << 1463115121.21324992 General diagonalize (25460.09938s) stopped
T02 >> 1463115121.21330309 Redistribute coefs (2.19121s) started
T02 << 1463115121.21854305 Redistribute coefs (2.19645s) stopped
T02 >> 1463115121.21859002 Send coefs to domains (138.05191s) started
T02 << 1463115121.32151604 Send coefs to domains (138.15483s) stopped
T02 << 1463115121.32190204 Blacs Orbital Layouts (25604.39406s) stopped
T02 >> 1463115121.32194710 Calculate projections (1267.02971s) started
T02 << 1463115124.18425202 Calculate projections (1269.89202s) stopped
T02 << 1463115124.18444610 LCAO eigensolver (31117.51384s) stopped
T02 >> 1463115125.24987197 Density (6951.90938s) started
T02 >> 1463115125.24988794 Pseudo density (5742.12822s) started
T02 >> 1463115125.25293112 Calculate density matrix (5241.48356s) started
T02 << 1463115139.64417696 Calculate density matrix (5255.87480s) stopped
T02 >> 1463115139.64424396 Construct density (493.21044s) started
T02 << 1463115140.98460793 Construct density (494.55080s) stopped
T02 >> 1463115141.00117111 Symmetrize density (0.03043s) started
T02 << 1463115141.00124002 Symmetrize density (0.03050s) stopped
T02 << 1463115141.00352097 Pseudo density (5757.88185s) stopped
T02 >> 1463115141.00358891 Atomic density matrices (1059.89186s) started
T02 << 1463115143.88816500 Atomic density matrices (1062.77644s) stopped
T02 >> 1463115143.88821697 Multipole moments (4.55365s) started
T02 << 1463115143.90518403 Multipole moments (4.57062s) stopped
T02 >> 1463115143.90520811 Normalize (2.35178s) started
T02 << 1463115143.91163397 Normalize (2.35820s) stopped
T02 >> 1463115143.91168499 Mix (142.95430s) started
T02 << 1463115144.34475493 Mix (143.38737s) stopped
T02 << 1463115144.34481311 Density (6971.00432s) stopped
T02 >> 1463115144.34484506 Hamiltonian (18651.61148s) started
T02 >> 1463115144.34486103 vbar (8.88155s) started
T02 << 1463115144.37703991 vbar (8.91373s) stopped
T02 >> 1463115144.37716508 XC 3D grid (10225.33339s) started
T02 >> 1463115144.81170392 van der Waals (9892.22111s) started
T02 >> 1463115144.91800594 semilocal (1989.32200s) started
T02 << 1463115150.29091191 semilocal (1994.69490s) stopped
T02 >> 1463115150.35977602 redistribute (1010.83675s) started
T02 << 1463115151.44309092 redistribute (1011.92007s) stopped
T02 >> 1463115151.44323993 libvdwxc nonlocal (6826.88066s) started
T02 << 1463115170.18063593 libvdwxc nonlocal (6845.61806s) stopped
T02 >> 1463115170.18071008 redistribute (1011.92011s) started
T02 << 1463115171.80527806 redistribute (1013.54467s) stopped
T02 << 1463115171.80659103 van der Waals (9919.21599s) stopped
T02 << 1463115172.22494602 XC 3D grid (10253.18117s) stopped
T02 >> 1463115172.22499800 Poisson (1868.28976s) started
T02 << 1463115176.60136199 Poisson (1872.66612s) stopped
T02 >> 1463115176.60144997 Hartree integrate/restrict (139.95250s) started
T02 << 1463115176.64244795 Hartree integrate/restrict (139.99349s) stopped
T02 >> 1463115176.64249992 Hartree integrate/restrict (139.99353s) started
T02 << 1463115176.97428608 Hartree integrate/restrict (140.32531s) stopped
T02 >> 1463115176.97437310 Atomic (3639.34697s) started
T02 >> 1463115176.97774410 XC Correction (0.01351s) started
T02 << 1463115176.97777510 XC Correction (0.01354s) stopped
T02 << 1463115188.83832192 Atomic (3651.21092s) stopped
T02 >> 1463115188.83846998 Communicate (2769.70145s) started
T02 << 1463115200.40889907 Communicate (2781.27188s) stopped
T02 << 1463115200.40894294 Hamiltonian (18707.67558s) stopped
T02 >> 1463115200.40897107 LCAO eigensolver (31117.51386s) started
T02 >> 1463115200.40898490 Potential matrix (656.04027s) started
T02 << 1463115201.84793091 Potential matrix (657.47922s) stopped
T02 >> 1463115201.84801793 DistributedAtomicCorrection (359.07705s) started
T02 << 1463115202.70196605 DistributedAtomicCorrection (359.93100s) stopped
T02 >> 1463115202.70210505 Distribute overlap matrix (3225.90958s) started
T02 >> 1463115202.70213199 blocked summation (2400.80948s) started
T02 << 1463115208.74550104 blocked summation (2406.85285s) stopped
T02 >> 1463115208.75473690 Scalapack redistribute (820.70677s) started
T02 << 1463115210.13056707 Scalapack redistribute (822.08260s) stopped
T02 << 1463115210.13064694 Distribute overlap matrix (3233.33812s) stopped
T02 >> 1463115210.13525009 Blacs Orbital Layouts (25604.39408s) started
T02 >> 1463115210.14371300 General diagonalize (25460.09942s) started
T02 << 1463115269.40353799 General diagonalize (25519.35925s) stopped
T02 >> 1463115269.40358996 Redistribute coefs (2.19649s) started
T02 << 1463115269.40885401 Redistribute coefs (2.20176s) stopped
T02 >> 1463115269.40890193 Send coefs to domains (138.15487s) started
T02 << 1463115270.06077909 Send coefs to domains (138.80675s) stopped
T02 << 1463115270.06121898 Blacs Orbital Layouts (25664.32004s) stopped
T02 >> 1463115270.06125998 Calculate projections (1269.89208s) started
T02 << 1463115272.92475796 Calculate projections (1272.75557s) stopped
T02 << 1463115272.92496991 LCAO eigensolver (31190.02986s) stopped
T02 << 1463115273.98315692 SCF-cycle (57448.77411s) stopped
T02 >> 1463115278.42543602 Force calculation (7422.45315s) started
T02 >> 1463115278.42548108 LCAO forces (5990.12378s) started
T02 >> 1463115278.42582607 Initial (0.00198s) started
T02 << 1463115278.42583704 Initial (0.00199s) stopped
T02 >> 1463115278.43318009 Get density matrix (3195.96580s) started
T02 << 1463115288.73791790 Get density matrix (3206.27054s) stopped
T02 >> 1463115288.73796201 Potential (837.81245s) started
T02 << 1463115298.46428609 Potential (847.53878s) stopped
T02 >> 1463115298.46434498 Get density matrix (3206.27057s) started
T02 << 1463115327.51559091 Get density matrix (3235.32182s) stopped
T02 >> 1463115327.51565695 Prepare TCI loop (226.28984s) started
T02 >> 1463115327.51616907 Get neighbors (186.32125s) started
T02 << 1463115329.56843400 Get neighbors (188.37351s) stopped
T02 >> 1463115329.56904888 broadcast dH (39.86691s) started
T02 << 1463115330.58949399 broadcast dH (40.88736s) stopped
T02 << 1463115330.58953595 Prepare TCI loop (229.36372s) stopped
T02 >> 1463115330.58955598 Not so complicated loop (554.50988s) started
T02 << 1463115336.87034893 Not so complicated loop (560.79068s) stopped
T02 >> 1463115336.99434090 Complicated loop (1162.28502s) started
T02 << 1463115350.28258610 Complicated loop (1175.57326s) stopped
T02 >> 1463115350.29233003 Wait for sum (0.00941s) started
T02 << 1463115350.29242110 Wait for sum (0.00950s) stopped
T02 << 1463115350.29243588 LCAO forces (6061.99074s) stopped
T02 << 1463115368.44168806 Force calculation (7512.46940s) stopped
T02 >> 1463115368.46021605 Initialization (12091.66900s) started
T02 << 1463115368.46040893 Initialization (12091.66919s) stopped
T02 >> 1463115368.46067309 Initialization (12091.66921s) started
T02 << 1463115368.46081495 Initialization (12091.66935s) stopped
T02 >> 1463115368.46095490 Initialization (12091.66936s) started
T02 << 1463115368.46109295 Initialization (12091.66950s) stopped
T02 >> 1463115388.76005197 Initialization (12091.66952s) started
T02 >> 1463115388.88738108 Basic WFS set positions (11.71964s) started
T02 >> 1463115388.88740611 Redistribute (0.03270s) started
T02 << 1463115388.88754106 Redistribute (0.03284s) stopped
T02 << 1463115389.05202007 Basic WFS set positions (11.88428s) stopped
T02 >> 1463115389.05206895 Basis functions set positions (193.49006s) started
T02 << 1463115391.48084402 Basis functions set positions (195.91883s) stopped
T02 >> 1463115391.48455310 TCI: Calculate S, T, P (1798.81917s) started
T02 << 1463115414.41831589 TCI: Calculate S, T, P (1821.75293s) stopped
T02 >> 1463115414.41843009 blocked summation (3292.37866s) started
T02 << 1463115466.49758291 blocked summation (3344.45781s) stopped
T02 >> 1463115466.50685501 Scalapack redistribute (444.14536s) started
T02 << 1463115470.03477001 Scalapack redistribute (447.67327s) stopped
T02 >> 1463115470.03580999 blocked summation (3344.45785s) started
T02 << 1463115470.96481991 blocked summation (3345.38686s) stopped
T02 >> 1463115470.97419095 Scalapack redistribute (447.67333s) started
T02 << 1463115471.26366091 Scalapack redistribute (447.96280s) stopped
T02 >> 1463115471.26587892 Redistribute (0.12765s) started
T02 << 1463115471.26665998 Redistribute (0.12843s) stopped
T02 >> 1463115473.18678093 Redistribute (0.12847s) started
T02 << 1463115473.18736291 Redistribute (0.12905s) stopped
T02 >> 1463115473.20279598 LCAO WFS Initialize (6176.65170s) started
T02 >> 1463115473.20286703 Density initialize from wavefunctions (1247.77869s) started
T02 >> 1463115473.21059990 Calculate density matrix (856.58282s) started
T02 << 1463115483.10481811 Calculate density matrix (866.47704s) stopped
T02 >> 1463115483.10487390 Construct density (115.19823s) started
T02 << 1463115484.44273210 Construct density (116.53609s) stopped
T02 >> 1463115484.45696402 Symmetrize density (0.00704s) started
T02 << 1463115484.45702004 Symmetrize density (0.00709s) stopped
T02 << 1463115487.64227509 Density initialize from wavefunctions (1262.21810s) stopped
T02 >> 1463115487.64255691 Hamiltonian (4927.86825s) started
T02 >> 1463115487.64257598 vbar (2.07324s) started
T02 << 1463115487.65933204 vbar (2.08999s) stopped
T02 >> 1463115487.65942001 XC 3D grid (2413.61883s) started
T02 >> 1463115488.18330789 van der Waals (2335.44267s) started
T02 >> 1463115488.28666401 semilocal (474.46013s) started
T02 << 1463115493.75919890 semilocal (479.93267s) stopped
T02 >> 1463115493.83386493 redistribute (233.22242s) started
T02 << 1463115494.74934411 redistribute (234.13790s) stopped
T02 >> 1463115494.74938893 libvdwxc nonlocal (1612.40327s) started
T02 << 1463115513.05972600 libvdwxc nonlocal (1630.71361s) stopped
T02 >> 1463115513.05979300 redistribute (234.13794s) started
T02 << 1463115514.88133907 redistribute (235.95948s) stopped
T02 << 1463115514.88246894 van der Waals (2362.14183s) stopped
T02 << 1463115515.32477999 XC 3D grid (2441.28419s) stopped
T02 >> 1463115515.32482290 Poisson (887.66006s) started
T02 << 1463115526.07198811 Poisson (898.40723s) stopped
T02 >> 1463115526.07206511 Hartree integrate/restrict (33.13422s) started
T02 << 1463115526.11806703 Hartree integrate/restrict (33.18022s) stopped
T02 >> 1463115526.11811590 Hartree integrate/restrict (33.18025s) started
T02 << 1463115526.47730708 Hartree integrate/restrict (33.53944s) stopped
T02 >> 1463115526.47739911 Atomic (917.20590s) started
T02 >> 1463115526.48201704 XC Correction (0.00337s) started
T02 << 1463115526.48204899 XC Correction (0.00340s) stopped
T02 << 1463115538.57207990 Atomic (929.30058s) stopped
T02 >> 1463115538.57233596 Communicate (674.12193s) started
T02 << 1463115549.85499191 Communicate (685.40459s) stopped
T02 << 1463115549.85501909 Hamiltonian (4990.08071s) stopped
T02 << 1463115549.85503197 LCAO WFS Initialize (6253.30393s) stopped
T02 << 1463115549.86747193 Initialization (12252.77694s) stopped
T02 >> 1463115549.89750910 SCF-cycle (57448.77413s) started
T02 >> 1463115549.89756989 LCAO eigensolver (31190.02988s) started
T02 >> 1463115549.89758396 Potential matrix (657.47927s) started
T02 << 1463115551.33394408 Potential matrix (658.91563s) stopped
T02 >> 1463115551.33403111 DistributedAtomicCorrection (359.93104s) started
T02 << 1463115552.16270995 DistributedAtomicCorrection (360.75972s) stopped
T02 >> 1463115552.16276312 Distribute overlap matrix (3233.33814s) started
T02 >> 1463115552.16281700 blocked summation (2406.85289s) started
T02 << 1463115558.41982508 blocked summation (2413.10990s) stopped
T02 >> 1463115558.42890596 Scalapack redistribute (822.08264s) started
T02 << 1463115559.55900002 Scalapack redistribute (823.21273s) stopped
T02 << 1463115559.55908203 Distribute overlap matrix (3240.73446s) stopped
T02 >> 1463115559.56379604 Blacs Orbital Layouts (25664.32007s) started
T02 >> 1463115559.57153893 General diagonalize (25519.35929s) started
T02 << 1463115619.55993891 General diagonalize (25579.34769s) stopped
T02 >> 1463115619.55999207 Redistribute coefs (2.20179s) started
T02 << 1463115619.56514812 Redistribute coefs (2.20695s) stopped
T02 >> 1463115619.56519699 Send coefs to domains (138.80680s) started
T02 << 1463115619.82866311 Send coefs to domains (139.07026s) stopped
T02 << 1463115619.82889509 Blacs Orbital Layouts (25724.58516s) stopped
T02 >> 1463115619.82893801 Calculate projections (1272.75563s) started
T02 << 1463115622.69247293 Calculate projections (1275.61916s) stopped
T02 << 1463115622.69267893 LCAO eigensolver (31262.82499s) stopped
T02 >> 1463115623.78307104 Density (6971.00433s) started
T02 >> 1463115623.78308702 Pseudo density (5757.88191s) started
T02 >> 1463115623.78590703 Calculate density matrix (5255.87485s) started
T02 << 1463115638.03394604 Calculate density matrix (5270.12289s) stopped
T02 >> 1463115638.03401804 Construct density (494.55087s) started
T02 << 1463115639.37898302 Construct density (495.89583s) stopped
T02 >> 1463115639.39509892 Symmetrize density (0.03052s) started
T02 << 1463115639.39516997 Symmetrize density (0.03059s) stopped
T02 << 1463115639.39745903 Pseudo density (5773.49628s) stopped
T02 >> 1463115639.39752889 Atomic density matrices (1062.77647s) started
T02 << 1463115642.32452202 Atomic density matrices (1065.70346s) stopped
T02 >> 1463115642.32457399 Multipole moments (4.57064s) started
T02 << 1463115642.34046602 Multipole moments (4.58653s) stopped
T02 >> 1463115642.34049010 Normalize (2.35824s) started
T02 << 1463115642.34679294 Normalize (2.36454s) stopped
T02 >> 1463115642.34685493 Mix (143.38743s) started
T02 << 1463115642.72562003 Mix (143.76619s) stopped
T02 << 1463115642.72569299 Density (6989.94696s) stopped
T02 >> 1463115642.72572494 Hamiltonian (18707.67559s) started
T02 >> 1463115642.72574210 vbar (8.91380s) started
T02 << 1463115642.75600290 vbar (8.94406s) stopped
T02 >> 1463115642.75618196 XC 3D grid (10253.18121s) started
T02 >> 1463115643.18633008 van der Waals (9919.21607s) started
T02 >> 1463115643.29306412 semilocal (1994.69502s) started
T02 << 1463115648.62895012 semilocal (2000.03091s) stopped
T02 >> 1463115648.70266700 redistribute (1013.54474s) started
T02 << 1463115649.76084590 redistribute (1014.60292s) stopped
T02 >> 1463115649.76091909 libvdwxc nonlocal (6845.61811s) started
T02 << 1463115668.99584508 libvdwxc nonlocal (6864.85304s) stopped
T02 >> 1463115668.99590611 redistribute (1014.60298s) started
T02 << 1463115670.59944391 redistribute (1016.20652s) stopped
T02 << 1463115670.60069203 van der Waals (9946.63044s) stopped
T02 << 1463115671.02666211 XC 3D grid (10281.45169s) stopped
T02 >> 1463115671.02671409 Poisson (1872.66619s) started
T02 << 1463115676.94037795 Poisson (1878.57985s) stopped
T02 >> 1463115676.94051003 Hartree integrate/restrict (140.32535s) started
T02 << 1463115676.98868799 Hartree integrate/restrict (140.37353s) stopped
T02 >> 1463115676.98876405 Hartree integrate/restrict (140.37358s) started
T02 << 1463115677.31874895 Hartree integrate/restrict (140.70357s) stopped
T02 >> 1463115677.31885290 Atomic (3651.21095s) started
T02 >> 1463115677.32258606 XC Correction (0.01356s) started
T02 << 1463115677.32261705 XC Correction (0.01359s) stopped
T02 << 1463115689.40525198 Atomic (3663.29735s) stopped
T02 >> 1463115689.40541506 Communicate (2781.27191s) started
T02 << 1463115700.66075301 Communicate (2792.52725s) stopped
T02 << 1463115700.66078591 Hamiltonian (18765.61065s) stopped
T02 >> 1463115700.66081190 LCAO eigensolver (31262.82501s) started
T02 >> 1463115700.66082501 Potential matrix (658.91568s) started
T02 << 1463115702.10289502 Potential matrix (660.35775s) stopped
T02 >> 1463115702.10298300 DistributedAtomicCorrection (360.75976s) started
T02 << 1463115702.94620609 DistributedAtomicCorrection (361.60299s) stopped
T02 >> 1463115702.94634795 Distribute overlap matrix (3240.73447s) started
T02 >> 1463115702.94637394 blocked summation (2413.10993s) started
T02 << 1463115709.22544098 blocked summation (2419.38900s) stopped
T02 >> 1463115709.23510098 Scalapack redistribute (823.21279s) started
T02 << 1463115710.27707911 Scalapack redistribute (824.25477s) stopped
T02 << 1463115710.27715802 Distribute overlap matrix (3248.06528s) stopped
T02 >> 1463115710.28155303 Blacs Orbital Layouts (25724.58518s) started
T02 >> 1463115710.28955102 General diagonalize (25579.34773s) started
T02 << 1463115767.61788106 General diagonalize (25636.67606s) stopped
T02 >> 1463115767.61793303 Redistribute coefs (2.20699s) started
T02 << 1463115767.62300301 Redistribute coefs (2.21206s) stopped
T02 >> 1463115767.62307405 Send coefs to domains (139.07031s) started
T02 << 1463115767.70517492 Send coefs to domains (139.15242s) stopped
T02 << 1463115767.70541096 Blacs Orbital Layouts (25782.00904s) stopped
T02 >> 1463115767.70545793 Calculate projections (1275.61922s) started
T02 << 1463115770.56796408 Calculate projections (1278.48172s) stopped
T02 << 1463115770.56816411 LCAO eigensolver (31332.73236s) stopped
T02 >> 1463115771.65884399 Density (6989.94697s) started
T02 >> 1463115771.65886092 Pseudo density (5773.49634s) started
T02 >> 1463115771.66166091 Calculate density matrix (5270.12293s) started
T02 << 1463115786.59574199 Calculate density matrix (5285.05701s) stopped
T02 >> 1463115786.59581304 Construct density (495.89589s) started
T02 << 1463115787.93989205 Construct density (497.23997s) stopped
T02 >> 1463115787.95603991 Symmetrize density (0.03061s) started
T02 << 1463115787.95610905 Symmetrize density (0.03068s) stopped
T02 << 1463115787.95839190 Pseudo density (5789.79587s) stopped
T02 >> 1463115787.95845795 Atomic density matrices (1065.70349s) started
T02 << 1463115790.87588310 Atomic density matrices (1068.62092s) stopped
T02 >> 1463115790.87593508 Multipole moments (4.58654s) started
T02 << 1463115790.89171410 Multipole moments (4.60232s) stopped
T02 >> 1463115790.89173794 Normalize (2.36459s) started
T02 << 1463115790.90038896 Normalize (2.37324s) stopped
T02 >> 1463115790.90047503 Mix (143.76626s) started
T02 << 1463115791.26116300 Mix (144.12695s) stopped
T02 << 1463115791.26120210 Density (7009.54933s) stopped
T02 >> 1463115791.26123309 Hamiltonian (18765.61066s) started
T02 >> 1463115791.26124907 vbar (8.94418s) started
T02 << 1463115791.29064703 vbar (8.97358s) stopped
T02 >> 1463115791.29080606 XC 3D grid (10281.45173s) started
T02 >> 1463115791.75533700 van der Waals (9946.63046s) started
T02 >> 1463115791.86006093 semilocal (2000.03104s) started
T02 << 1463115797.17129493 semilocal (2005.34228s) stopped
T02 >> 1463115797.24132705 redistribute (1016.20659s) started
T02 << 1463115798.29849911 redistribute (1017.26376s) stopped
T02 >> 1463115798.29865289 libvdwxc nonlocal (6864.85308s) started
T02 << 1463115817.32961297 libvdwxc nonlocal (6883.88404s) stopped
T02 >> 1463115817.32971692 redistribute (1017.26380s) started
T02 << 1463115819.11301494 redistribute (1019.04710s) stopped
T02 << 1463115819.11428308 van der Waals (9973.98941s) stopped
T02 << 1463115819.54168606 XC 3D grid (10309.70261s) stopped
T02 >> 1463115819.54173708 Poisson (1878.57995s) started
T02 << 1463115825.54314494 Poisson (1884.58136s) stopped
T02 >> 1463115825.54326200 Hartree integrate/restrict (140.70361s) started
T02 << 1463115825.58164406 Hartree integrate/restrict (140.74199s) stopped
T02 >> 1463115825.58176208 Hartree integrate/restrict (140.74207s) started
T02 << 1463115825.92329311 Hartree integrate/restrict (141.08360s) stopped
T02 >> 1463115825.92339993 Atomic (3663.29738s) started
T02 >> 1463115825.92624903 XC Correction (0.01360s) started
T02 << 1463115825.92626691 XC Correction (0.01362s) stopped
T02 << 1463115838.04050708 Atomic (3675.41449s) stopped
T02 >> 1463115838.04063702 Communicate (2792.52727s) started
T02 << 1463115849.45623994 Communicate (2803.94287s) stopped
T02 << 1463115849.45626903 Hamiltonian (18823.80570s) stopped
T02 >> 1463115849.45629096 LCAO eigensolver (31332.73238s) started
T02 >> 1463115849.45630407 Potential matrix (660.35780s) started
T02 << 1463115850.90161610 Potential matrix (661.80311s) stopped
T02 >> 1463115850.90168810 DistributedAtomicCorrection (361.60303s) started
T02 << 1463115851.72758794 DistributedAtomicCorrection (362.42893s) stopped
T02 >> 1463115851.72770500 Distribute overlap matrix (3248.06529s) started
T02 >> 1463115851.72772908 blocked summation (2419.38904s) started
T02 << 1463115857.92923594 blocked summation (2425.59055s) stopped
T02 >> 1463115857.93847799 Scalapack redistribute (824.25480s) started
T02 << 1463115859.09244704 Scalapack redistribute (825.40877s) stopped
T02 << 1463115859.09254003 Distribute overlap matrix (3255.43013s) stopped
T02 >> 1463115859.09673405 Blacs Orbital Layouts (25782.00906s) started
T02 >> 1463115859.10447502 General diagonalize (25636.67610s) started
T02 << 1463115915.42692494 General diagonalize (25692.99855s) stopped
T02 >> 1463115915.42696810 Redistribute coefs (2.21212s) started
T02 << 1463115915.43147206 Redistribute coefs (2.21662s) stopped
T02 >> 1463115915.43151212 Send coefs to domains (139.15246s) started
T02 << 1463115915.86238289 Send coefs to domains (139.58333s) stopped
T02 << 1463115915.86258197 Blacs Orbital Layouts (25838.77491s) stopped
T02 >> 1463115915.86263490 Calculate projections (1278.48178s) started
T02 << 1463115918.73125911 Calculate projections (1281.35041s) stopped
T02 << 1463115918.73160601 LCAO eigensolver (31402.00770s) stopped
T02 >> 1463115919.81809092 Density (7009.54934s) started
T02 >> 1463115919.81810594 Pseudo density (5789.79592s) started
T02 >> 1463115919.82038307 Calculate density matrix (5285.05706s) started
T02 << 1463115935.09850407 Calculate density matrix (5300.33518s) stopped
T02 >> 1463115935.09855700 Construct density (497.24003s) started
T02 << 1463115936.43378305 Construct density (498.57526s) stopped
T02 >> 1463115936.44786310 Symmetrize density (0.03070s) started
T02 << 1463115936.44792509 Symmetrize density (0.03076s) stopped
T02 << 1463115936.44987988 Pseudo density (5806.42769s) stopped
T02 >> 1463115936.44993806 Atomic density matrices (1068.62094s) started
T02 << 1463115939.44391704 Atomic density matrices (1071.61492s) stopped
T02 >> 1463115939.44396305 Multipole moments (4.60234s) started
T02 << 1463115939.45989108 Multipole moments (4.61827s) stopped
T02 >> 1463115939.45991397 Normalize (2.37331s) started
T02 << 1463115939.46562600 Normalize (2.37902s) stopped
T02 >> 1463115939.46567702 Mix (144.12699s) started
T02 << 1463115939.82223010 Mix (144.48354s) stopped
T02 << 1463115939.82227612 Density (7029.55353s) stopped
T02 >> 1463115939.82229996 Hamiltonian (18823.80571s) started
T02 >> 1463115939.82231402 vbar (8.97367s) started
T02 << 1463115939.84603095 vbar (8.99738s) stopped
T02 >> 1463115939.84609008 XC 3D grid (10309.70265s) started
T02 >> 1463115940.32485509 van der Waals (9973.98943s) started
T02 >> 1463115940.42870688 semilocal (2005.34241s) started
T02 << 1463115945.88030291 semilocal (2010.79400s) stopped
T02 >> 1463115945.94762897 redistribute (1019.04716s) started
T02 << 1463115946.87854290 redistribute (1019.97807s) stopped
T02 >> 1463115946.87865496 libvdwxc nonlocal (6883.88412s) started
T02 << 1463115965.29372501 libvdwxc nonlocal (6902.29919s) stopped
T02 >> 1463115965.29377198 redistribute (1019.97810s) started
T02 << 1463115967.10018611 redistribute (1021.78452s) stopped
T02 << 1463115967.10204101 van der Waals (10000.76661s) stopped
T02 << 1463115967.51340699 XC 3D grid (10337.36997s) stopped
T02 >> 1463115967.51345110 Poisson (1884.58145s) started
T02 << 1463115973.81309795 Poisson (1890.88110s) stopped
T02 >> 1463115973.81321406 Hartree integrate/restrict (141.08366s) started
T02 << 1463115973.86320496 Hartree integrate/restrict (141.13365s) stopped
T02 >> 1463115973.86328006 Hartree integrate/restrict (141.13370s) started
T02 << 1463115974.26582909 Hartree integrate/restrict (141.53625s) stopped
T02 >> 1463115974.26592588 Atomic (3675.41451s) started
T02 >> 1463115974.26935697 XC Correction (0.01363s) started
T02 << 1463115974.26938391 XC Correction (0.01366s) stopped
T02 << 1463115986.33419299 Atomic (3687.48278s) stopped
T02 >> 1463115986.33434010 Communicate (2803.94289s) started
T02 << 1463115997.96707201 Communicate (2815.57562s) stopped
T02 << 1463115997.96711397 Hamiltonian (18881.95053s) stopped
T02 >> 1463115997.96714211 LCAO eigensolver (31402.00771s) started
T02 >> 1463115997.96715593 Potential matrix (661.80315s) started
T02 << 1463115999.40132499 Potential matrix (663.23732s) stopped
T02 >> 1463115999.40141606 DistributedAtomicCorrection (362.42897s) started
T02 << 1463116000.24181294 DistributedAtomicCorrection (363.26936s) stopped
T02 >> 1463116000.24195600 Distribute overlap matrix (3255.43014s) started
T02 >> 1463116000.24201488 blocked summation (2425.59058s) started
T02 << 1463116006.53016090 blocked summation (2431.87872s) stopped
T02 >> 1463116006.53996491 Scalapack redistribute (825.40883s) started
T02 << 1463116007.59263706 Scalapack redistribute (826.46151s) stopped
T02 << 1463116007.59272790 Distribute overlap matrix (3262.78091s) stopped
T02 >> 1463116007.59802103 Blacs Orbital Layouts (25838.77493s) started
T02 >> 1463116007.60577393 General diagonalize (25692.99859s) started
T02 << 1463116065.28398705 General diagonalize (25750.67680s) stopped
T02 >> 1463116065.28403902 Redistribute coefs (2.21665s) started
T02 << 1463116065.28937197 Redistribute coefs (2.22199s) stopped
T02 >> 1463116065.28941989 Send coefs to domains (139.58337s) started
T02 << 1463116065.39616799 Send coefs to domains (139.69012s) stopped
T02 << 1463116065.39642501 Blacs Orbital Layouts (25896.57333s) stopped
T02 >> 1463116065.39646912 Calculate projections (1281.35046s) started
T02 << 1463116068.26426196 Calculate projections (1284.21825s) stopped
T02 << 1463116068.26462412 LCAO eigensolver (31472.30520s) stopped
T02 >> 1463116069.35268903 Density (7029.55354s) started
T02 >> 1463116069.35270500 Pseudo density (5806.42774s) started
T02 >> 1463116069.35448289 Calculate density matrix (5300.33522s) started
T02 << 1463116084.53143096 Calculate density matrix (5315.51217s) stopped
T02 >> 1463116084.53149605 Construct density (498.57531s) started
T02 << 1463116085.87606192 Construct density (499.91987s) stopped
T02 >> 1463116085.89263797 Symmetrize density (0.03078s) started
T02 << 1463116085.89270902 Symmetrize density (0.03085s) stopped
T02 << 1463116085.89499402 Pseudo density (5822.97003s) stopped
T02 >> 1463116085.89506197 Atomic density matrices (1071.61495s) started
T02 << 1463116088.77114606 Atomic density matrices (1074.49103s) stopped
T02 >> 1463116088.77119708 Multipole moments (4.61828s) started
T02 << 1463116088.78666401 Multipole moments (4.63375s) stopped
T02 >> 1463116088.78668904 Normalize (2.37906s) started
T02 << 1463116088.79289103 Normalize (2.38526s) stopped
T02 >> 1463116088.79294205 Mix (144.48359s) started
T02 << 1463116089.21819210 Mix (144.90884s) stopped
T02 << 1463116089.21825790 Density (7049.41911s) stopped
T02 >> 1463116089.21828699 Hamiltonian (18881.95054s) started
T02 >> 1463116089.21830297 vbar (8.99741s) started
T02 << 1463116089.24966598 vbar (9.02878s) stopped
T02 >> 1463116089.24975896 XC 3D grid (10337.37000s) started
T02 >> 1463116089.73637605 van der Waals (10000.76668s) started
T02 >> 1463116089.84338188 semilocal (2010.79408s) started
T02 << 1463116095.20835996 semilocal (2016.15906s) stopped
T02 >> 1463116095.27702808 redistribute (1021.78462s) started
T02 << 1463116096.29863691 redistribute (1022.80623s) stopped
T02 >> 1463116096.29879308 libvdwxc nonlocal (6902.29922s) started
T02 << 1463116115.07907391 libvdwxc nonlocal (6921.07950s) stopped
T02 >> 1463116115.07914305 redistribute (1022.80627s) started
T02 << 1463116116.64624691 redistribute (1024.37338s) stopped
T02 << 1463116116.64765310 van der Waals (10027.67796s) stopped
T02 << 1463116117.06227207 XC 3D grid (10365.18251s) stopped
T02 >> 1463116117.06233096 Poisson (1890.88119s) started
T02 << 1463116121.46386099 Poisson (1895.28272s) stopped
T02 >> 1463116121.46393108 Hartree integrate/restrict (141.53629s) started
T02 << 1463116121.51405001 Hartree integrate/restrict (141.58641s) stopped
T02 >> 1463116121.51413202 Hartree integrate/restrict (141.58646s) started
T02 << 1463116121.83982491 Hartree integrate/restrict (141.91215s) stopped
T02 >> 1463116121.83993411 Atomic (3687.48281s) started
T02 >> 1463116121.84323192 XC Correction (0.01367s) started
T02 << 1463116121.84326005 XC Correction (0.01370s) stopped
T02 << 1463116133.40973902 Atomic (3699.05261s) stopped
T02 >> 1463116133.40988803 Communicate (2815.57565s) started
T02 << 1463116144.90648890 Communicate (2827.07225s) stopped
T02 << 1463116144.90653110 Hamiltonian (18937.63878s) stopped
T02 >> 1463116144.90655804 LCAO eigensolver (31472.30522s) started
T02 >> 1463116144.90657306 Potential matrix (663.23737s) started
T02 << 1463116146.34213209 Potential matrix (664.67293s) stopped
T02 >> 1463116146.34222007 DistributedAtomicCorrection (363.26941s) started
T02 << 1463116147.17638612 DistributedAtomicCorrection (364.10357s) stopped
T02 >> 1463116147.17652893 Distribute overlap matrix (3262.78093s) started
T02 >> 1463116147.17655492 blocked summation (2431.87876s) started
T02 << 1463116153.33720398 blocked summation (2438.03941s) stopped
T02 >> 1463116153.34676194 Scalapack redistribute (826.46156s) started
T02 << 1463116154.44005394 Scalapack redistribute (827.55485s) stopped
T02 << 1463116154.44015408 Distribute overlap matrix (3270.04455s) stopped
T02 >> 1463116154.44469094 Blacs Orbital Layouts (25896.57335s) started
T02 >> 1463116154.45232201 General diagonalize (25750.67684s) started
T02 << 1463116212.24127889 General diagonalize (25808.46580s) stopped
T02 >> 1463116212.24133110 Redistribute coefs (2.22202s) started
T02 << 1463116212.24659991 Redistribute coefs (2.22729s) stopped
T02 >> 1463116212.24665189 Send coefs to domains (139.69016s) started
T02 << 1463116212.38926506 Send coefs to domains (139.83278s) stopped
T02 << 1463116212.38959289 Blacs Orbital Layouts (25954.51825s) stopped
T02 >> 1463116212.38964510 Calculate projections (1284.21831s) started
T02 << 1463116215.25484705 Calculate projections (1287.08351s) stopped
T02 << 1463116215.25519800 LCAO eigensolver (31542.65386s) stopped
T02 << 1463116216.31748796 SCF-cycle (58115.19411s) stopped
T02 >> 1463116221.64685297 Force calculation (7512.46943s) started
T02 >> 1463116221.64690709 LCAO forces (6061.99075s) started
T02 >> 1463116221.64725208 Initial (0.00200s) started
T02 << 1463116221.64726305 Initial (0.00201s) stopped
T02 >> 1463116221.65454698 Get density matrix (3235.32186s) started
T02 << 1463116230.86860609 Get density matrix (3244.53592s) stopped
T02 >> 1463116230.86868405 Potential (847.53882s) started
T02 << 1463116240.63731098 Potential (857.30745s) stopped
T02 >> 1463116240.63737702 Get density matrix (3244.53598s) started
T02 << 1463116268.61041594 Get density matrix (3272.50902s) stopped
T02 >> 1463116268.61051297 Prepare TCI loop (229.36373s) started
T02 >> 1463116268.61119103 Get neighbors (188.37356s) started
T02 << 1463116270.96409607 Get neighbors (190.72646s) stopped
T02 >> 1463116270.96439695 broadcast dH (40.88739s) started
T02 << 1463116271.73893499 broadcast dH (41.66192s) stopped
T02 << 1463116271.73898411 Prepare TCI loop (232.49220s) stopped
T02 >> 1463116271.73900390 Not so complicated loop (560.79071s) started
T02 << 1463116278.54074907 Not so complicated loop (567.59246s) stopped
T02 >> 1463116278.69238210 Complicated loop (1175.57330s) started
T02 << 1463116292.42003202 Complicated loop (1189.30095s) stopped
T02 >> 1463116292.43324709 Wait for sum (0.00952s) started
T02 << 1463116292.43334508 Wait for sum (0.00962s) stopped
T02 << 1463116292.43335891 LCAO forces (6132.77720s) stopped
T02 << 1463116309.55742002 Force calculation (7600.38000s) stopped
T02 >> 1463116309.57730103 Initialization (12252.77696s) started
T02 << 1463116309.57750106 Initialization (12252.77716s) stopped
T02 >> 1463116309.57777309 Initialization (12252.77718s) started
T02 << 1463116309.57791400 Initialization (12252.77732s) stopped
T02 >> 1463116309.57804990 Initialization (12252.77733s) started
T02 << 1463116309.57818794 Initialization (12252.77747s) stopped
T02 >> 1463116329.94496608 Initialization (12252.77749s) started
T02 >> 1463116330.00864196 Basic WFS set positions (11.88431s) started
T02 >> 1463116330.00866604 Redistribute (0.03285s) started
T02 << 1463116330.00880003 Redistribute (0.03299s) stopped
T02 << 1463116330.17575312 Basic WFS set positions (12.05142s) stopped
T02 >> 1463116330.17581201 Basis functions set positions (195.91886s) started
T02 << 1463116332.56646705 Basis functions set positions (198.30951s) stopped
T02 >> 1463116332.57140493 TCI: Calculate S, T, P (1821.75297s) started
T02 << 1463116355.08596897 TCI: Calculate S, T, P (1844.26753s) stopped
T02 >> 1463116355.08609390 blocked summation (3345.38689s) started
T02 << 1463116403.55730009 blocked summation (3393.85810s) stopped
T02 >> 1463116403.56641102 Scalapack redistribute (447.96285s) started
T02 << 1463116408.07878590 Scalapack redistribute (452.47522s) stopped
T02 >> 1463116408.07980394 blocked summation (3393.85814s) started
T02 << 1463116409.16226411 blocked summation (3394.94060s) stopped
T02 >> 1463116409.17098093 Scalapack redistribute (452.47529s) started
T02 << 1463116409.45611811 Scalapack redistribute (452.76043s) stopped
T02 >> 1463116409.45838499 Redistribute (0.12907s) started
T02 << 1463116409.45922089 Redistribute (0.12991s) stopped
T02 >> 1463116411.26538396 Redistribute (0.12992s) started
T02 << 1463116411.26609111 Redistribute (0.13063s) stopped
T02 >> 1463116411.28525496 LCAO WFS Initialize (6253.30395s) started
T02 >> 1463116411.28535509 Density initialize from wavefunctions (1262.21816s) started
T02 >> 1463116411.29017091 Calculate density matrix (866.47708s) started
T02 << 1463116421.17041898 Calculate density matrix (876.35733s) stopped
T02 >> 1463116421.17050791 Construct density (116.53614s) started
T02 << 1463116422.51184607 Construct density (117.87748s) stopped
T02 >> 1463116422.52600288 Symmetrize density (0.00711s) started
T02 << 1463116422.52607203 Symmetrize density (0.00718s) stopped
T02 << 1463116425.71086097 Density initialize from wavefunctions (1276.64366s) stopped
T02 >> 1463116425.71128702 Hamiltonian (4990.08073s) started
T02 >> 1463116425.71131110 vbar (2.09004s) started
T02 << 1463116425.74204803 vbar (2.12078s) stopped
T02 >> 1463116425.74213600 XC 3D grid (2441.28422s) started
T02 >> 1463116426.18996191 van der Waals (2362.14187s) started
T02 >> 1463116426.29484892 semilocal (479.93274s) started
T02 << 1463116431.76883793 semilocal (485.40673s) stopped
T02 >> 1463116431.83649802 redistribute (235.95952s) started
T02 << 1463116432.72939992 redistribute (236.85242s) stopped
T02 >> 1463116432.72945189 libvdwxc nonlocal (1630.71366s) started
T02 << 1463116451.33065701 libvdwxc nonlocal (1649.31486s) stopped
T02 >> 1463116451.33073401 redistribute (236.85246s) started
T02 << 1463116452.96805000 redistribute (238.48978s) stopped
T02 << 1463116452.96935391 van der Waals (2388.92126s) stopped
T02 << 1463116453.40627098 XC 3D grid (2468.94836s) stopped
T02 >> 1463116453.40632892 Poisson (898.40729s) started
T02 << 1463116464.39970899 Poisson (909.40067s) stopped
T02 >> 1463116464.39980292 Hartree integrate/restrict (33.53948s) started
T02 << 1463116464.44432592 Hartree integrate/restrict (33.58400s) stopped
T02 >> 1463116464.44442296 Hartree integrate/restrict (33.58407s) started
T02 << 1463116464.77189493 Hartree integrate/restrict (33.91154s) stopped
T02 >> 1463116464.77201891 Atomic (929.30060s) started
T02 >> 1463116464.77676702 XC Correction (0.00342s) started
T02 << 1463116464.77679801 XC Correction (0.00345s) stopped
T02 << 1463116477.86964393 Atomic (942.39823s) stopped
T02 >> 1463116477.86991501 Communicate (685.40461s) started
T02 << 1463116488.47016311 Communicate (696.00486s) stopped
T02 << 1463116488.47020698 Hamiltonian (5052.83965s) stopped
T02 << 1463116488.47022200 LCAO WFS Initialize (6330.48892s) stopped
T02 << 1463116488.48336196 Initialization (12411.31589s) stopped
T02 >> 1463116488.51384091 SCF-cycle (58115.19413s) started
T02 >> 1463116488.51390409 LCAO eigensolver (31542.65388s) started
T02 >> 1463116488.51391792 Potential matrix (664.67298s) started
T02 << 1463116489.94433808 Potential matrix (666.10340s) stopped
T02 >> 1463116489.94444203 DistributedAtomicCorrection (364.10362s) started
T02 << 1463116490.80071497 DistributedAtomicCorrection (364.95989s) stopped
T02 >> 1463116490.80076694 Distribute overlap matrix (3270.04457s) started
T02 >> 1463116490.80082512 blocked summation (2438.03945s) started
T02 << 1463116496.90661311 blocked summation (2444.14524s) stopped
T02 >> 1463116496.91583204 Scalapack redistribute (827.55491s) started
T02 << 1463116498.15746188 Scalapack redistribute (828.79654s) stopped
T02 << 1463116498.15755701 Distribute overlap matrix (3277.40136s) stopped
T02 >> 1463116498.16219211 Blacs Orbital Layouts (25954.51828s) started
T02 >> 1463116498.17055106 General diagonalize (25808.46584s) started
T02 << 1463116555.22396493 General diagonalize (25865.51925s) stopped
T02 >> 1463116555.22401810 Redistribute coefs (2.22733s) started
T02 << 1463116555.22920299 Redistribute coefs (2.23252s) stopped
T02 >> 1463116555.22925305 Send coefs to domains (139.83286s) started
T02 << 1463116555.40486693 Send coefs to domains (140.00848s) stopped
T02 << 1463116555.40525889 Blacs Orbital Layouts (26011.76134s) stopped
T02 >> 1463116555.40528989 Calculate projections (1287.08358s) started
T02 << 1463116558.25562501 Calculate projections (1289.93391s) stopped
T02 << 1463116558.25583696 LCAO eigensolver (31612.39581s) stopped
T02 >> 1463116559.35713911 Density (7049.41912s) started
T02 >> 1463116559.35715508 Pseudo density (5822.97008s) started
T02 >> 1463116559.35915804 Calculate density matrix (5315.51221s) started
T02 << 1463116573.98804593 Calculate density matrix (5330.14110s) stopped
T02 >> 1463116573.98810792 Construct density (499.91993s) started
T02 << 1463116575.32952404 Construct density (501.26135s) stopped
T02 >> 1463116575.34363294 Symmetrize density (0.03087s) started
T02 << 1463116575.34370303 Symmetrize density (0.03094s) stopped
T02 << 1463116575.34556389 Pseudo density (5838.95849s) stopped
T02 >> 1463116575.34563088 Atomic density matrices (1074.49106s) started
T02 << 1463116578.22184992 Atomic density matrices (1077.36728s) stopped
T02 >> 1463116578.22190309 Multipole moments (4.63377s) started
T02 << 1463116578.23792505 Multipole moments (4.64979s) stopped
T02 >> 1463116578.23794889 Normalize (2.38529s) started
T02 << 1463116578.24372506 Normalize (2.39107s) stopped
T02 >> 1463116578.24380398 Mix (144.90890s) started
T02 << 1463116578.58934903 Mix (145.25444s) stopped
T02 << 1463116578.58941603 Density (7068.65140s) stopped
T02 >> 1463116578.58944702 Hamiltonian (18937.63880s) started
T02 >> 1463116578.58946204 vbar (9.02882s) started
T02 << 1463116578.61244202 vbar (9.05180s) stopped
T02 >> 1463116578.61256599 XC 3D grid (10365.18256s) started
T02 >> 1463116579.07021189 van der Waals (10027.67805s) started
T02 >> 1463116579.17581391 semilocal (2016.15917s) started
T02 << 1463116584.53400493 semilocal (2021.51736s) stopped
T02 >> 1463116584.60478210 redistribute (1024.37345s) started
T02 << 1463116585.59840298 redistribute (1025.36707s) stopped
T02 >> 1463116585.59844398 libvdwxc nonlocal (6921.07955s) started
T02 << 1463116603.71547008 libvdwxc nonlocal (6939.19658s) stopped
T02 >> 1463116603.71554303 redistribute (1025.36710s) started
T02 << 1463116605.55962205 redistribute (1027.21118s) stopped
T02 << 1463116605.56093001 van der Waals (10054.16877s) stopped
T02 << 1463116605.97742796 XC 3D grid (10392.54742s) stopped
T02 >> 1463116605.97746992 Poisson (1895.28277s) started
T02 << 1463116611.95835209 Poisson (1901.26365s) stopped
T02 >> 1463116611.95852590 Hartree integrate/restrict (141.91221s) started
T02 << 1463116612.00187993 Hartree integrate/restrict (141.95556s) stopped
T02 >> 1463116612.00196600 Hartree integrate/restrict (141.95562s) started
T02 << 1463116612.33808708 Hartree integrate/restrict (142.29174s) stopped
T02 >> 1463116612.33817601 Atomic (3699.05264s) started
T02 >> 1463116612.34176707 XC Correction (0.01372s) started
T02 << 1463116612.34179401 XC Correction (0.01374s) stopped
T02 << 1463116625.42329192 Atomic (3712.13776s) stopped
T02 >> 1463116625.42345691 Communicate (2827.07228s) started
T02 << 1463116635.80383205 Communicate (2837.45265s) stopped
T02 << 1463116635.80386996 Hamiltonian (18994.85322s) stopped
T02 >> 1463116635.80389595 LCAO eigensolver (31612.39583s) started
T02 >> 1463116635.80391002 Potential matrix (666.10346s) started
T02 << 1463116637.24048209 Potential matrix (667.54003s) stopped
T02 >> 1463116637.24058199 DistributedAtomicCorrection (364.95993s) started
T02 << 1463116638.09464407 DistributedAtomicCorrection (365.81400s) stopped
T02 >> 1463116638.09478903 Distribute overlap matrix (3277.40137s) started
T02 >> 1463116638.09481502 blocked summation (2444.14527s) started
T02 << 1463116644.18782592 blocked summation (2450.23829s) stopped
T02 >> 1463116644.19668007 Scalapack redistribute (828.79661s) started
T02 << 1463116645.55927706 Scalapack redistribute (830.15920s) stopped
T02 << 1463116645.55936790 Distribute overlap matrix (3284.86595s) stopped
T02 >> 1463116645.56351304 Blacs Orbital Layouts (26011.76136s) started
T02 >> 1463116645.57204890 General diagonalize (25865.51929s) started
T02 << 1463116703.53154492 General diagonalize (25923.47879s) stopped
T02 >> 1463116703.53159809 Redistribute coefs (2.23256s) started
T02 << 1463116703.53677297 Redistribute coefs (2.23773s) stopped
T02 >> 1463116703.53682208 Send coefs to domains (140.00852s) started
T02 << 1463116704.05565190 Send coefs to domains (140.52735s) stopped
T02 << 1463116704.05614090 Blacs Orbital Layouts (26070.25399s) stopped
T02 >> 1463116704.05618811 Calculate projections (1289.93397s) started
T02 << 1463116706.90638494 Calculate projections (1292.78417s) stopped
T02 << 1463116706.90658808 LCAO eigensolver (31683.49852s) stopped
T02 >> 1463116707.98931289 Density (7068.65142s) started
T02 >> 1463116707.98932910 Pseudo density (5838.95855s) started
T02 >> 1463116707.99115801 Calculate density matrix (5330.14115s) started
T02 << 1463116722.45500898 Calculate density matrix (5344.60500s) stopped
T02 >> 1463116722.45509791 Construct density (501.26141s) started
T02 << 1463116723.79275489 Construct density (502.59907s) stopped
T02 >> 1463116723.80693197 Symmetrize density (0.03096s) started
T02 << 1463116723.80700207 Symmetrize density (0.03103s) stopped
T02 << 1463116723.80887508 Pseudo density (5854.77809s) stopped
T02 >> 1463116723.80894303 Atomic density matrices (1077.36731s) started
T02 << 1463116726.75225401 Atomic density matrices (1080.31062s) stopped
T02 >> 1463116726.75230694 Multipole moments (4.64980s) started
T02 << 1463116726.76782894 Multipole moments (4.66533s) stopped
T02 >> 1463116726.76785302 Normalize (2.39112s) started
T02 << 1463116726.77361798 Normalize (2.39689s) stopped
T02 >> 1463116726.77369499 Mix (145.25451s) started
T02 << 1463116727.11445808 Mix (145.59527s) stopped
T02 << 1463116727.11449409 Density (7087.77660s) stopped
T02 >> 1463116727.11452007 Hamiltonian (18994.85323s) started
T02 >> 1463116727.11453605 vbar (9.05187s) started
T02 << 1463116727.13566208 vbar (9.07300s) stopped
T02 >> 1463116727.13578200 XC 3D grid (10392.54745s) started
T02 >> 1463116727.61270308 van der Waals (10054.16882s) started
T02 >> 1463116727.71760392 semilocal (2021.51744s) started
T02 << 1463116733.17982602 semilocal (2026.97967s) stopped
T02 >> 1463116733.24838996 redistribute (1027.21123s) started
T02 << 1463116734.17962503 redistribute (1028.14247s) stopped
T02 >> 1463116734.17977595 libvdwxc nonlocal (6939.19663s) started
T02 << 1463116752.53671598 libvdwxc nonlocal (6957.55357s) stopped
T02 >> 1463116752.53680110 redistribute (1028.14251s) started
T02 << 1463116754.17851806 redistribute (1029.78423s) stopped
T02 << 1463116754.17974305 van der Waals (10080.73586s) stopped
T02 << 1463116754.59857011 XC 3D grid (10420.01024s) stopped
T02 >> 1463116754.59861803 Poisson (1901.26379s) started
T02 << 1463116760.49692011 Poisson (1907.16209s) stopped
T02 >> 1463116760.49708009 Hartree integrate/restrict (142.29178s) started
T02 << 1463116760.54493403 Hartree integrate/restrict (142.33963s) stopped
T02 >> 1463116760.54501390 Hartree integrate/restrict (142.33968s) started
T02 << 1463116760.86934495 Hartree integrate/restrict (142.66401s) stopped
T02 >> 1463116760.86944795 Atomic (3712.13779s) started
T02 >> 1463116760.87324691 XC Correction (0.01376s) started
T02 << 1463116760.87327504 XC Correction (0.01378s) stopped
T02 << 1463116773.98338199 Atomic (3725.25172s) stopped
T02 >> 1463116773.98352790 Communicate (2837.45268s) started
T02 << 1463116784.53252697 Communicate (2848.00168s) stopped
T02 << 1463116784.53256798 Hamiltonian (19052.27128s) stopped
T02 >> 1463116784.53259611 LCAO eigensolver (31683.49854s) started
T02 >> 1463116784.53260899 Potential matrix (667.54009s) started
T02 << 1463116785.95964098 Potential matrix (668.96712s) stopped
T02 >> 1463116785.95974588 DistributedAtomicCorrection (365.81404s) started
T02 << 1463116786.80591989 DistributedAtomicCorrection (366.66022s) stopped
T02 >> 1463116786.80606008 Distribute overlap matrix (3284.86596s) started
T02 >> 1463116786.80608702 blocked summation (2450.23832s) started
T02 << 1463116792.93687391 blocked summation (2456.36911s) stopped
T02 >> 1463116792.94664598 Scalapack redistribute (830.15925s) started
T02 << 1463116794.33035803 Scalapack redistribute (831.54296s) stopped
T02 << 1463116794.33048105 Distribute overlap matrix (3292.39039s) stopped
T02 >> 1463116794.33465099 Blacs Orbital Layouts (26070.25401s) started
T02 >> 1463116794.34294605 General diagonalize (25923.47883s) started
T02 << 1463116853.99299312 General diagonalize (25983.12888s) stopped
T02 >> 1463116853.99304509 Redistribute coefs (2.23777s) started
T02 << 1463116853.99829698 Redistribute coefs (2.24302s) stopped
T02 >> 1463116853.99834490 Send coefs to domains (140.52743s) started
T02 << 1463116854.24115491 Send coefs to domains (140.77024s) stopped
T02 << 1463116854.24152803 Blacs Orbital Layouts (26130.16089s) stopped
T02 >> 1463116854.24157000 Calculate projections (1292.78423s) started
T02 << 1463116857.09301901 Calculate projections (1295.63568s) stopped
T02 << 1463116857.09337902 LCAO eigensolver (31756.05933s) stopped
T02 >> 1463116858.17328691 Density (7087.77661s) started
T02 >> 1463116858.17330408 Pseudo density (5854.77815s) started
T02 >> 1463116858.17512488 Calculate density matrix (5344.60506s) started
T02 << 1463116874.11473107 Calculate density matrix (5360.54467s) stopped
T02 >> 1463116874.11480689 Construct density (502.59913s) started
T02 << 1463116875.46172500 Construct density (503.94605s) stopped
T02 >> 1463116875.47587609 Symmetrize density (0.03105s) started
T02 << 1463116875.47594500 Symmetrize density (0.03112s) stopped
T02 << 1463116875.47784901 Pseudo density (5872.08269s) stopped
T02 >> 1463116875.47791791 Atomic density matrices (1080.31065s) started
T02 << 1463116878.31187606 Atomic density matrices (1083.14461s) stopped
T02 >> 1463116878.31193805 Multipole moments (4.66534s) started
T02 << 1463116878.32717299 Multipole moments (4.68058s) stopped
T02 >> 1463116878.32719898 Normalize (2.39695s) started
T02 << 1463116878.33300090 Normalize (2.40275s) stopped
T02 >> 1463116878.33308697 Mix (145.59531s) started
T02 << 1463116878.73960209 Mix (146.00182s) stopped
T02 << 1463116878.73967910 Density (7108.34300s) stopped
T02 >> 1463116878.73971391 Hamiltonian (19052.27129s) started
T02 >> 1463116878.73972988 vbar (9.07307s) started
T02 << 1463116878.76448393 vbar (9.09782s) stopped
T02 >> 1463116878.76460600 XC 3D grid (10420.01028s) started
T02 >> 1463116879.25399590 van der Waals (10080.73590s) started
T02 >> 1463116879.35799503 semilocal (2026.97976s) started
T02 << 1463116884.83712196 semilocal (2032.45888s) stopped
T02 >> 1463116884.90847993 redistribute (1029.78427s) started
T02 << 1463116885.83853507 redistribute (1030.71433s) stopped
T02 >> 1463116885.83871889 libvdwxc nonlocal (6957.55363s) started
T02 << 1463116904.37940502 libvdwxc nonlocal (6976.09432s) stopped
T02 >> 1463116904.37948704 redistribute (1030.71440s) started
T02 << 1463116905.95385289 redistribute (1032.28876s) stopped
T02 << 1463116905.95556808 van der Waals (10107.43747s) stopped
T02 << 1463116906.36401701 XC 3D grid (10447.60969s) stopped
T02 >> 1463116906.36407804 Poisson (1907.16223s) started
T02 << 1463116912.16647100 Poisson (1912.96462s) stopped
T02 >> 1463116912.16658497 Hartree integrate/restrict (142.66406s) started
T02 << 1463116912.20584798 Hartree integrate/restrict (142.70333s) stopped
T02 >> 1463116912.20591593 Hartree integrate/restrict (142.70337s) started
T02 << 1463116912.53590989 Hartree integrate/restrict (143.03337s) stopped
T02 >> 1463116912.53604007 Atomic (3725.25175s) started
T02 >> 1463116912.54011106 XC Correction (0.01380s) started
T02 << 1463116912.54013300 XC Correction (0.01382s) stopped
T02 << 1463116925.53178096 Atomic (3738.24749s) stopped
T02 >> 1463116925.53195405 Communicate (2848.00171s) started
T02 << 1463116935.99981689 Communicate (2858.46957s) stopped
T02 << 1463116935.99985790 Hamiltonian (19109.53144s) stopped
T02 >> 1463116935.99988508 LCAO eigensolver (31756.05934s) started
T02 >> 1463116935.99989891 Potential matrix (668.96718s) started
T02 << 1463116937.43523097 Potential matrix (670.40251s) stopped
T02 >> 1463116937.43531704 DistributedAtomicCorrection (366.66026s) started
T02 << 1463116938.29383612 DistributedAtomicCorrection (367.51878s) stopped
T02 >> 1463116938.29397702 Distribute overlap matrix (3292.39040s) started
T02 >> 1463116938.29400301 blocked summation (2456.36915s) started
T02 << 1463116944.39810491 blocked summation (2462.47325s) stopped
T02 >> 1463116944.40763497 Scalapack redistribute (831.54304s) started
T02 << 1463116945.64563298 Scalapack redistribute (832.78103s) stopped
T02 << 1463116945.64575005 Distribute overlap matrix (3299.74217s) stopped
T02 >> 1463116945.64994407 Blacs Orbital Layouts (26130.16090s) started
T02 >> 1463116945.65830112 General diagonalize (25983.12892s) started
T02 << 1463117005.77983308 General diagonalize (26043.25045s) stopped
T02 >> 1463117005.77987599 Redistribute coefs (2.24306s) started
T02 << 1463117005.78516698 Redistribute coefs (2.24835s) stopped
T02 >> 1463117005.78520489 Send coefs to domains (140.77029s) started
T02 << 1463117006.14980292 Send coefs to domains (141.13488s) stopped
T02 << 1463117006.15032911 Blacs Orbital Layouts (26190.66129s) stopped
T02 >> 1463117006.15037107 Calculate projections (1295.63574s) started
T02 << 1463117009.02770901 Calculate projections (1298.51308s) stopped
T02 << 1463117009.02809095 LCAO eigensolver (31829.08755s) stopped
T02 >> 1463117010.10830808 Density (7108.34302s) started
T02 >> 1463117010.10832310 Pseudo density (5872.08275s) started
T02 >> 1463117010.11099911 Calculate density matrix (5360.54472s) started
T02 << 1463117026.59184909 Calculate density matrix (5377.02557s) stopped
T02 >> 1463117026.59190202 Construct density (503.94611s) started
T02 << 1463117027.93360806 Construct density (505.28781s) stopped
T02 >> 1463117027.94994092 Symmetrize density (0.03114s) started
T02 << 1463117027.94999695 Symmetrize density (0.03119s) stopped
T02 << 1463117027.95230508 Pseudo density (5889.92673s) stopped
T02 >> 1463117027.95236111 Atomic density matrices (1083.14463s) started
T02 << 1463117030.90227890 Atomic density matrices (1086.09455s) stopped
T02 >> 1463117030.90232706 Multipole moments (4.68060s) started
T02 << 1463117030.91758204 Multipole moments (4.69585s) stopped
T02 >> 1463117030.91760802 Normalize (2.40282s) started
T02 << 1463117030.92403507 Normalize (2.40924s) stopped
T02 >> 1463117030.92407990 Mix (146.00190s) started
T02 << 1463117031.30913806 Mix (146.38696s) stopped
T02 << 1463117031.30922604 Density (7129.54394s) stopped
T02 >> 1463117031.30926490 Hamiltonian (19109.53145s) started
T02 >> 1463117031.30928493 vbar (9.09789s) started
T02 << 1463117031.33840299 vbar (9.12701s) stopped
T02 >> 1463117031.33853197 XC 3D grid (10447.60974s) started
T02 >> 1463117031.82796097 van der Waals (10107.43751s) started
T02 >> 1463117031.93148494 semilocal (2032.45893s) started
T02 << 1463117037.25992990 semilocal (2037.78738s) stopped
T02 >> 1463117037.33439803 redistribute (1032.28884s) started
T02 << 1463117038.36683393 redistribute (1033.32127s) stopped
T02 >> 1463117038.36698008 libvdwxc nonlocal (6976.09438s) started
T02 << 1463117057.26805401 libvdwxc nonlocal (6994.99545s) stopped
T02 >> 1463117057.26813293 redistribute (1033.32131s) started
T02 << 1463117058.88510704 redistribute (1034.93829s) stopped
T02 << 1463117058.88700795 van der Waals (10134.49656s) stopped
T02 << 1463117059.29499006 XC 3D grid (10475.56620s) stopped
T02 >> 1463117059.29504299 Poisson (1912.96471s) started
T02 << 1463117063.71371889 Poisson (1917.38338s) stopped
T02 >> 1463117063.71378899 Hartree integrate/restrict (143.03344s) started
T02 << 1463117063.75994802 Hartree integrate/restrict (143.07960s) stopped
T02 >> 1463117063.75999808 Hartree integrate/restrict (143.07963s) started
T02 << 1463117064.14737010 Hartree integrate/restrict (143.46700s) stopped
T02 >> 1463117064.14749408 Atomic (3738.24754s) started
T02 >> 1463117064.15101695 XC Correction (0.01384s) started
T02 << 1463117064.15104604 XC Correction (0.01386s) stopped
T02 << 1463117076.59986591 Atomic (3750.69992s) stopped
T02 >> 1463117076.60001397 Communicate (2858.46960s) started
T02 << 1463117087.57190800 Communicate (2869.44149s) stopped
T02 << 1463117087.57194090 Hamiltonian (19165.79413s) stopped
T02 >> 1463117087.57196593 LCAO eigensolver (31829.08757s) started
T02 >> 1463117087.57198000 Potential matrix (670.40256s) started
T02 << 1463117089.00368404 Potential matrix (671.83427s) stopped
T02 >> 1463117089.00377107 DistributedAtomicCorrection (367.51882s) started
T02 << 1463117089.90267205 DistributedAtomicCorrection (368.41772s) stopped
T02 >> 1463117089.90280294 Distribute overlap matrix (3299.74219s) started
T02 >> 1463117089.90282893 blocked summation (2462.47329s) started
T02 << 1463117096.13356590 blocked summation (2468.70403s) stopped
T02 >> 1463117096.14288402 Scalapack redistribute (832.78111s) started
T02 << 1463117097.37362003 Scalapack redistribute (834.01184s) stopped
T02 << 1463117097.37370300 Distribute overlap matrix (3307.21309s) stopped
T02 >> 1463117097.37857509 Blacs Orbital Layouts (26190.66131s) started
T02 >> 1463117097.38705301 General diagonalize (26043.25049s) started
T02 << 1463117157.04200196 General diagonalize (26102.90544s) stopped
T02 >> 1463117157.04204702 Redistribute coefs (2.24838s) started
T02 << 1463117157.04712892 Redistribute coefs (2.25346s) stopped
T02 >> 1463117157.04716706 Send coefs to domains (141.13494s) started
T02 << 1463117157.36466002 Send coefs to domains (141.45243s) stopped
T02 << 1463117157.36524606 Blacs Orbital Layouts (26250.64798s) stopped
T02 >> 1463117157.36528897 Calculate projections (1298.51313s) started
T02 << 1463117160.24291492 Calculate projections (1301.39075s) stopped
T02 << 1463117160.24329996 LCAO eigensolver (31901.75890s) stopped
T02 << 1463117161.31744504 SCF-cycle (58787.99774s) stopped
T02 >> 1463117165.75070405 Force calculation (7600.38003s) started
T02 >> 1463117165.75074601 LCAO forces (6132.77721s) started
T02 >> 1463117165.75108290 Initial (0.00202s) started
T02 << 1463117165.75109410 Initial (0.00203s) stopped
T02 >> 1463117165.75837898 Get density matrix (3272.50908s) started
T02 << 1463117174.94675493 Get density matrix (3281.69745s) stopped
T02 >> 1463117174.94681811 Potential (857.30749s) started
T02 << 1463117184.67679811 Potential (867.03747s) stopped
T02 >> 1463117184.67685390 Get density matrix (3281.69750s) started
T02 << 1463117212.66221690 Get density matrix (3309.68287s) stopped
T02 >> 1463117212.66237712 Prepare TCI loop (232.49221s) started
T02 >> 1463117212.66286707 Get neighbors (190.72652s) started
T02 << 1463117214.68332291 Get neighbors (192.74698s) stopped
T02 >> 1463117214.68423295 broadcast dH (41.66195s) started
T02 << 1463117215.75131297 broadcast dH (42.72903s) stopped
T02 << 1463117215.75135493 Prepare TCI loop (235.58119s) stopped
T02 >> 1463117215.75137496 Not so complicated loop (567.59250s) started
T02 << 1463117222.10540605 Not so complicated loop (573.94653s) stopped
T02 >> 1463117222.22883391 Complicated loop (1189.30099s) started
T02 << 1463117235.53245497 Complicated loop (1202.60461s) stopped
T02 >> 1463117235.54224396 Wait for sum (0.00963s) started
T02 << 1463117235.54232907 Wait for sum (0.00972s) stopped
T02 << 1463117235.54234409 LCAO forces (6202.56881s) stopped
T02 << 1463117253.74908590 Force calculation (7688.37841s) stopped
T02 >> 1463117253.76808405 Initialization (12411.31591s) started
T02 << 1463117253.76827502 Initialization (12411.31610s) stopped
T02 >> 1463117253.76860499 Initialization (12411.31612s) started
T02 << 1463117253.76874804 Initialization (12411.31626s) stopped
T02 >> 1463117253.76888299 Initialization (12411.31627s) started
T02 << 1463117253.76901793 Initialization (12411.31641s) stopped
T02 >> 1463117274.13804007 Initialization (12411.31643s) started
T02 >> 1463117274.34144306 Basic WFS set positions (12.05146s) started
T02 >> 1463117274.34146905 Redistribute (0.03300s) started
T02 << 1463117274.34160399 Redistribute (0.03313s) stopped
T02 << 1463117274.50954700 Basic WFS set positions (12.21956s) stopped
T02 >> 1463117274.50959110 Basis functions set positions (198.30955s) started
T02 << 1463117276.86654592 Basis functions set positions (200.66650s) stopped
T02 >> 1463117276.87115693 TCI: Calculate S, T, P (1844.26757s) started
T02 << 1463117299.74584508 TCI: Calculate S, T, P (1867.14226s) stopped
T02 >> 1463117299.74595809 blocked summation (3394.94064s) started
T02 << 1463117349.19624496 blocked summation (3444.39093s) stopped
T02 >> 1463117349.20555711 Scalapack redistribute (452.76048s) started
T02 << 1463117353.73467493 Scalapack redistribute (457.28960s) stopped
T02 >> 1463117353.73572993 blocked summation (3444.39096s) started
T02 << 1463117354.75375795 blocked summation (3445.40899s) stopped
T02 >> 1463117354.76357198 Scalapack redistribute (457.28966s) started
T02 << 1463117355.03810191 Scalapack redistribute (457.56419s) stopped
T02 >> 1463117355.04011202 Redistribute (0.13065s) started
T02 << 1463117355.04090095 Redistribute (0.13144s) stopped
T02 >> 1463117356.95467806 Redistribute (0.13145s) started
T02 << 1463117356.95530391 Redistribute (0.13208s) stopped
T02 >> 1463117356.96959591 LCAO WFS Initialize (6330.48893s) started
T02 >> 1463117356.96966004 Density initialize from wavefunctions (1276.64374s) started
T02 >> 1463117356.97707391 Calculate density matrix (876.35739s) started
T02 << 1463117366.92125297 Calculate density matrix (886.30157s) stopped
T02 >> 1463117366.92135596 Construct density (117.87754s) started
T02 << 1463117368.25771809 Construct density (119.21390s) stopped
T02 >> 1463117368.27135491 Symmetrize density (0.00720s) started
T02 << 1463117368.27140999 Symmetrize density (0.00725s) stopped
T02 << 1463117371.51306891 Density initialize from wavefunctions (1291.18715s) stopped
T02 >> 1463117371.51335597 Hamiltonian (5052.83966s) started
T02 >> 1463117371.51337504 vbar (2.12082s) started
T02 << 1463117371.54250693 vbar (2.14996s) stopped
T02 >> 1463117371.54265499 XC 3D grid (2468.94841s) started
T02 >> 1463117372.00096393 van der Waals (2388.92131s) started
T02 >> 1463117372.10696602 semilocal (485.40678s) started
T02 << 1463117377.61099195 semilocal (490.91081s) stopped
T02 >> 1463117377.68062901 redistribute (238.48982s) started
T02 << 1463117378.56955600 redistribute (239.37875s) stopped
T02 >> 1463117378.56960893 libvdwxc nonlocal (1649.31492s) started
T02 << 1463117397.24647093 libvdwxc nonlocal (1667.99178s) stopped
T02 >> 1463117397.24652004 redistribute (239.37879s) started
T02 << 1463117398.83540606 redistribute (240.96767s) stopped
T02 << 1463117398.83649611 van der Waals (2415.75684s) stopped
T02 << 1463117399.25922489 XC 3D grid (2496.66498s) stopped
T02 >> 1463117399.25929594 Poisson (909.40074s) started
T02 << 1463117408.91587591 Poisson (919.05732s) stopped
T02 >> 1463117408.91603208 Hartree integrate/restrict (33.91160s) started
T02 << 1463117408.95916390 Hartree integrate/restrict (33.95473s) stopped
T02 >> 1463117408.95925212 Hartree integrate/restrict (33.95479s) started
T02 << 1463117409.30425000 Hartree integrate/restrict (34.29979s) stopped
T02 >> 1463117409.30434608 Atomic (942.39826s) started
T02 >> 1463117409.30890012 XC Correction (0.00346s) started
T02 << 1463117409.30892205 XC Correction (0.00348s) stopped
T02 << 1463117421.97246289 Atomic (955.06638s) stopped
T02 >> 1463117421.97272110 Communicate (696.00489s) started
T02 << 1463117432.70168400 Communicate (706.73385s) stopped
T02 << 1463117432.70172095 Hamiltonian (5114.02802s) stopped
T02 << 1463117432.70173502 LCAO WFS Initialize (6406.22107s) stopped
T02 << 1463117432.71476698 Initialization (12569.89316s) stopped
T02 >> 1463117432.74479508 SCF-cycle (58787.99776s) started
T02 >> 1463117432.74485493 LCAO eigensolver (31901.75892s) started
T02 >> 1463117432.74486899 Potential matrix (671.83432s) started
T02 << 1463117434.17376304 Potential matrix (673.26321s) stopped
T02 >> 1463117434.17385101 DistributedAtomicCorrection (368.41776s) started
T02 << 1463117435.02576995 DistributedAtomicCorrection (369.26968s) stopped
T02 >> 1463117435.02582312 Distribute overlap matrix (3307.21310s) started
T02 >> 1463117435.02587795 blocked summation (2468.70407s) started
T02 << 1463117441.17553306 blocked summation (2474.85372s) stopped
T02 >> 1463117441.18517590 Scalapack redistribute (834.01189s) started
T02 << 1463117442.38267207 Scalapack redistribute (835.20938s) stopped
T02 << 1463117442.38276291 Distribute overlap matrix (3314.57004s) stopped
T02 >> 1463117442.38747907 Blacs Orbital Layouts (26250.64800s) started
T02 >> 1463117442.39588904 General diagonalize (26102.90548s) started
T02 << 1463117498.66211009 General diagonalize (26159.17170s) stopped
T02 >> 1463117498.66216207 Redistribute coefs (2.25349s) started
T02 << 1463117498.66747189 Redistribute coefs (2.25880s) stopped
T02 >> 1463117498.66752005 Send coefs to domains (141.45250s) started
T02 << 1463117499.11310506 Send coefs to domains (141.89809s) stopped
T02 << 1463117499.11348200 Blacs Orbital Layouts (26307.37400s) stopped
T02 >> 1463117499.11351395 Calculate projections (1301.39081s) started
T02 << 1463117501.97722602 Calculate projections (1304.25452s) stopped
T02 << 1463117501.97760606 LCAO eigensolver (31970.99167s) stopped
T02 >> 1463117503.04866600 Density (7129.54395s) started
T02 >> 1463117503.04868293 Pseudo density (5889.92677s) started
T02 >> 1463117503.05111098 Calculate density matrix (5377.02560s) started
T02 << 1463117517.42782998 Calculate density matrix (5391.40232s) stopped
T02 >> 1463117517.42790294 Construct density (505.28787s) started
T02 << 1463117518.77777791 Construct density (506.63774s) stopped
T02 >> 1463117518.79415298 Symmetrize density (0.03121s) started
T02 << 1463117518.79422092 Symmetrize density (0.03128s) stopped
T02 << 1463117518.79651499 Pseudo density (5905.67461s) stopped
T02 >> 1463117518.79658198 Atomic density matrices (1086.09458s) started
T02 << 1463117521.67474103 Atomic density matrices (1088.97274s) stopped
T02 >> 1463117521.67479205 Multipole moments (4.69587s) started
T02 << 1463117521.69036007 Multipole moments (4.71144s) stopped
T02 >> 1463117521.69038510 Normalize (2.40928s) started
T02 << 1463117521.69678593 Normalize (2.41568s) stopped
T02 >> 1463117521.69683194 Mix (146.38704s) started
T02 << 1463117522.11524796 Mix (146.80545s) stopped
T02 << 1463117522.11529589 Density (7148.61058s) stopped
T02 >> 1463117522.11532211 Hamiltonian (19165.79414s) started
T02 >> 1463117522.11533594 vbar (9.12708s) started
T02 << 1463117522.13137698 vbar (9.14312s) stopped
T02 >> 1463117522.13146400 XC 3D grid (10475.56624s) started
T02 >> 1463117522.61748791 van der Waals (10134.49661s) started
T02 >> 1463117522.72185302 semilocal (2037.78747s) started
T02 << 1463117528.16109490 semilocal (2043.22672s) stopped
T02 >> 1463117528.22971010 redistribute (1034.93835s) started
T02 << 1463117529.17073989 redistribute (1035.87938s) stopped
T02 >> 1463117529.17078090 libvdwxc nonlocal (6994.99550s) started
T02 << 1463117547.53438091 libvdwxc nonlocal (7013.35910s) stopped
T02 >> 1463117547.53444910 redistribute (1035.87941s) started
T02 << 1463117549.44496894 redistribute (1037.78993s) stopped
T02 << 1463117549.44613695 van der Waals (10161.32526s) stopped
T02 << 1463117549.87526608 XC 3D grid (10503.31004s) stopped
T02 >> 1463117549.87530494 Poisson (1917.38343s) started
T02 << 1463117554.24399710 Poisson (1921.75213s) stopped
T02 >> 1463117554.24408293 Hartree integrate/restrict (143.46706s) started
T02 << 1463117554.28102899 Hartree integrate/restrict (143.50401s) stopped
T02 >> 1463117554.28110290 Hartree integrate/restrict (143.50405s) started
T02 << 1463117554.64406490 Hartree integrate/restrict (143.86701s) stopped
T02 >> 1463117554.64417791 Atomic (3750.69994s) started
T02 >> 1463117554.64883304 XC Correction (0.01388s) started
T02 << 1463117554.64886808 XC Correction (0.01391s) stopped
T02 << 1463117567.27405405 Atomic (3763.32982s) stopped
T02 >> 1463117567.27418208 Communicate (2869.44151s) started
T02 << 1463117578.07672095 Communicate (2880.24405s) stopped
T02 << 1463117578.07675600 Hamiltonian (19221.75558s) stopped
T02 >> 1463117578.07678103 LCAO eigensolver (31970.99169s) started
T02 >> 1463117578.07679391 Potential matrix (673.26326s) started
T02 << 1463117579.50105691 Potential matrix (674.68753s) stopped
T02 >> 1463117579.50114107 DistributedAtomicCorrection (369.26973s) started
T02 << 1463117580.32159996 DistributedAtomicCorrection (370.09019s) stopped
T02 >> 1463117580.32171202 Distribute overlap matrix (3314.57005s) started
T02 >> 1463117580.32173610 blocked summation (2474.85376s) started
T02 << 1463117586.49612904 blocked summation (2481.02815s) stopped
T02 >> 1463117586.50599003 Scalapack redistribute (835.20945s) started
T02 << 1463117587.76082397 Scalapack redistribute (836.46428s) stopped
T02 << 1463117587.76092291 Distribute overlap matrix (3322.00926s) stopped
T02 >> 1463117587.76494598 Blacs Orbital Layouts (26307.37402s) started
T02 >> 1463117587.77311110 General diagonalize (26159.17174s) started
T02 << 1463117646.47186995 General diagonalize (26217.87050s) stopped
T02 >> 1463117646.47192192 Redistribute coefs (2.25884s) started
T02 << 1463117646.47744298 Redistribute coefs (2.26436s) stopped
T02 >> 1463117646.47749305 Send coefs to domains (141.89814s) started
T02 << 1463117646.83806205 Send coefs to domains (142.25871s) stopped
T02 << 1463117646.83857989 Blacs Orbital Layouts (26366.44765s) stopped
T02 >> 1463117646.83862805 Calculate projections (1304.25458s) started
T02 << 1463117649.70109606 Calculate projections (1307.11705s) stopped
T02 << 1463117649.70133209 LCAO eigensolver (32042.61624s) stopped
T02 >> 1463117650.76898098 Density (7148.61060s) started
T02 >> 1463117650.76899695 Pseudo density (5905.67466s) started
T02 >> 1463117650.77264905 Calculate density matrix (5391.40237s) started
T02 << 1463117665.14397693 Calculate density matrix (5405.77370s) stopped
T02 >> 1463117665.14407492 Construct density (506.63780s) started
T02 << 1463117666.48956394 Construct density (507.98329s) stopped
T02 >> 1463117666.50587702 Symmetrize density (0.03130s) started
T02 << 1463117666.50594497 Symmetrize density (0.03137s) stopped
T02 << 1463117666.50823092 Pseudo density (5921.41389s) stopped
T02 >> 1463117666.50829697 Atomic density matrices (1088.97277s) started
T02 << 1463117669.36032391 Atomic density matrices (1091.82479s) stopped
T02 >> 1463117669.36037707 Multipole moments (4.71145s) started
T02 << 1463117669.37871003 Multipole moments (4.72979s) stopped
T02 >> 1463117669.37873507 Normalize (2.41571s) started
T02 << 1463117669.38746500 Normalize (2.42444s) stopped
T02 >> 1463117669.38751292 Mix (146.80550s) started
T02 << 1463117669.77242708 Mix (147.19042s) stopped
T02 << 1463117669.77247095 Density (7167.61409s) stopped
T02 >> 1463117669.77250195 Hamiltonian (19221.75559s) started
T02 >> 1463117669.77251911 vbar (9.14317s) started
T02 << 1463117669.80296898 vbar (9.17362s) stopped
T02 >> 1463117669.80314398 XC 3D grid (10503.31007s) started
T02 >> 1463117670.26688290 van der Waals (10161.32530s) started
T02 >> 1463117670.37174296 semilocal (2043.22684s) started
T02 << 1463117675.80803704 semilocal (2048.66313s) stopped
T02 >> 1463117675.87954307 redistribute (1037.78998s) started
T02 << 1463117676.79906011 redistribute (1038.70950s) stopped
T02 >> 1463117676.79921198 libvdwxc nonlocal (7013.35915s) started
T02 << 1463117695.78868604 libvdwxc nonlocal (7032.34863s) stopped
T02 >> 1463117695.78874612 redistribute (1038.70954s) started
T02 << 1463117697.33646393 redistribute (1040.25726s) stopped
T02 << 1463117697.33787394 van der Waals (10188.39629s) stopped
T02 << 1463117697.75740004 XC 3D grid (10531.26432s) stopped
T02 >> 1463117697.75744605 Poisson (1921.75218s) started
T02 << 1463117702.15928888 Poisson (1926.15403s) stopped
T02 >> 1463117702.15936494 Hartree integrate/restrict (143.86707s) started
T02 << 1463117702.20808911 Hartree integrate/restrict (143.91579s) stopped
T02 >> 1463117702.20816207 Hartree integrate/restrict (143.91584s) started
T02 << 1463117702.53099489 Hartree integrate/restrict (144.23867s) stopped
T02 >> 1463117702.53108191 Atomic (3763.32984s) started
T02 >> 1463117702.53448892 XC Correction (0.01393s) started
T02 << 1463117702.53451991 XC Correction (0.01396s) stopped
T02 << 1463117715.13081193 Atomic (3775.92957s) stopped
T02 >> 1463117715.13095498 Communicate (2880.24407s) started
T02 << 1463117726.16159296 Communicate (2891.27471s) stopped
T02 << 1463117726.16162610 Hamiltonian (19278.14471s) stopped
T02 >> 1463117726.16165400 LCAO eigensolver (32042.61626s) started
T02 >> 1463117726.16166806 Potential matrix (674.68757s) started
T02 << 1463117727.59829998 Potential matrix (676.12421s) stopped
T02 >> 1463117727.59838700 DistributedAtomicCorrection (370.09023s) started
T02 << 1463117728.45355010 DistributedAtomicCorrection (370.94539s) stopped
T02 >> 1463117728.45369101 Distribute overlap matrix (3322.00928s) started
T02 >> 1463117728.45371699 blocked summation (2481.02818s) started
T02 << 1463117734.59560704 blocked summation (2487.17007s) stopped
T02 >> 1463117734.60482311 Scalapack redistribute (836.46435s) started
T02 << 1463117735.93421507 Scalapack redistribute (837.79374s) stopped
T02 << 1463117735.93433690 Distribute overlap matrix (3329.48992s) stopped
T02 >> 1463117735.93882895 Blacs Orbital Layouts (26366.44767s) started
T02 >> 1463117735.94716311 General diagonalize (26217.87054s) started
T02 << 1463117792.63452506 General diagonalize (26274.55790s) stopped
T02 >> 1463117792.63456988 Redistribute coefs (2.26440s) started
T02 << 1463117792.63968611 Redistribute coefs (2.26951s) stopped
T02 >> 1463117792.63972402 Send coefs to domains (142.25879s) started
T02 << 1463117792.93751097 Send coefs to domains (142.55658s) stopped
T02 << 1463117792.93799710 Blacs Orbital Layouts (26423.44684s) stopped
T02 >> 1463117792.93803501 Calculate projections (1307.11711s) started
T02 << 1463117795.80160093 Calculate projections (1309.98068s) stopped
T02 << 1463117795.80181694 LCAO eigensolver (32112.25642s) stopped
T02 >> 1463117796.87120199 Density (7167.61410s) started
T02 >> 1463117796.87121701 Pseudo density (5921.41395s) started
T02 >> 1463117796.87348008 Calculate density matrix (5405.77377s) started
T02 << 1463117811.24149609 Calculate density matrix (5420.14178s) stopped
T02 >> 1463117811.24155092 Construct density (507.98336s) started
T02 << 1463117812.58359408 Construct density (509.32540s) stopped
T02 >> 1463117812.59773588 Symmetrize density (0.03139s) started
T02 << 1463117812.59779191 Symmetrize density (0.03144s) stopped
T02 << 1463117812.59974289 Pseudo density (5937.14247s) stopped
T02 >> 1463117812.59979701 Atomic density matrices (1091.82482s) started
T02 << 1463117815.52071905 Atomic density matrices (1094.74574s) stopped
T02 >> 1463117815.52076507 Multipole moments (4.72980s) started
T02 << 1463117815.53659797 Multipole moments (4.74563s) stopped
T02 >> 1463117815.53662395 Normalize (2.42447s) started
T02 << 1463117815.54257107 Normalize (2.43042s) stopped
T02 >> 1463117815.54264593 Mix (147.19046s) started
T02 << 1463117815.91159606 Mix (147.55941s) stopped
T02 << 1463117815.91164398 Density (7186.65454s) stopped
T02 >> 1463117815.91166711 Hamiltonian (19278.14473s) started
T02 >> 1463117815.91168094 vbar (9.17372s) started
T02 << 1463117815.93546605 vbar (9.19751s) stopped
T02 >> 1463117815.93563890 XC 3D grid (10531.26436s) started
T02 >> 1463117816.40276408 van der Waals (10188.39636s) started
T02 >> 1463117816.50890493 semilocal (2048.66319s) started
T02 << 1463117821.84699392 semilocal (2054.00128s) stopped
T02 >> 1463117821.91493607 redistribute (1040.25730s) started
T02 << 1463117822.93988895 redistribute (1041.28226s) stopped
T02 >> 1463117822.94000101 libvdwxc nonlocal (7032.34867s) started
T02 << 1463117841.17314601 libvdwxc nonlocal (7050.58181s) stopped
T02 >> 1463117841.17321992 redistribute (1041.28229s) started
T02 << 1463117843.00899911 redistribute (1043.11807s) stopped
T02 << 1463117843.01033497 van der Waals (10215.00393s) stopped
T02 << 1463117843.43653488 XC 3D grid (10558.76526s) stopped
T02 >> 1463117843.43658996 Poisson (1926.15408s) started
T02 << 1463117847.84208012 Poisson (1930.55957s) stopped
T02 >> 1463117847.84215903 Hartree integrate/restrict (144.23871s) started
T02 << 1463117847.88397002 Hartree integrate/restrict (144.28052s) stopped
T02 >> 1463117847.88402200 Hartree integrate/restrict (144.28055s) started
T02 << 1463117848.21170497 Hartree integrate/restrict (144.60824s) stopped
T02 >> 1463117848.21180391 Atomic (3775.92960s) started
T02 >> 1463117848.21534109 XC Correction (0.01397s) started
T02 << 1463117848.21536708 XC Correction (0.01400s) stopped
T02 << 1463117860.74978399 Atomic (3788.46758s) stopped
T02 >> 1463117860.74992990 Communicate (2891.27473s) started
T02 << 1463117871.67124200 Communicate (2902.19605s) stopped
T02 << 1463117871.67128205 Hamiltonian (19333.90434s) stopped
T02 >> 1463117871.67130899 LCAO eigensolver (32112.25644s) started
T02 >> 1463117871.67132306 Potential matrix (676.12426s) started
T02 << 1463117873.10688591 Potential matrix (677.55982s) stopped
T02 >> 1463117873.10697508 DistributedAtomicCorrection (370.94543s) started
T02 << 1463117873.96658301 DistributedAtomicCorrection (371.80504s) stopped
T02 >> 1463117873.96672606 Distribute overlap matrix (3329.48993s) started
T02 >> 1463117873.96675301 blocked summation (2487.17011s) started
T02 << 1463117880.24746895 blocked summation (2493.45083s) stopped
T02 >> 1463117880.25706100 Scalapack redistribute (837.79381s) started
T02 << 1463117881.38176703 Scalapack redistribute (838.91852s) stopped
T02 << 1463117881.38186908 Distribute overlap matrix (3336.90508s) stopped
T02 >> 1463117881.38641000 Blacs Orbital Layouts (26423.44686s) started
T02 >> 1463117881.39466000 General diagonalize (26274.55794s) started
T02 << 1463117935.99059892 General diagonalize (26329.15388s) stopped
T02 >> 1463117935.99065399 Redistribute coefs (2.26954s) started
T02 << 1463117935.99580598 Redistribute coefs (2.27469s) stopped
T02 >> 1463117935.99586892 Send coefs to domains (142.55661s) started
T02 << 1463117936.24063206 Send coefs to domains (142.80138s) stopped
T02 << 1463117936.24103999 Blacs Orbital Layouts (26478.30149s) stopped
T02 >> 1463117936.24108911 Calculate projections (1309.98073s) started
T02 << 1463117939.10402894 Calculate projections (1312.84367s) stopped
T02 << 1463117939.10439396 LCAO eigensolver (32179.68953s) stopped
T02 >> 1463117940.16962004 Density (7186.65456s) started
T02 >> 1463117940.16963696 Pseudo density (5937.14252s) started
T02 >> 1463117940.17231107 Calculate density matrix (5420.14182s) started
T02 << 1463117954.55672193 Calculate density matrix (5434.52623s) stopped
T02 >> 1463117954.55678892 Construct density (509.32545s) started
T02 << 1463117955.90405393 Construct density (510.67272s) stopped
T02 >> 1463117955.92040706 Symmetrize density (0.03146s) started
T02 << 1463117955.92047596 Symmetrize density (0.03153s) stopped
T02 << 1463117955.92276597 Pseudo density (5952.89564s) stopped
T02 >> 1463117955.92283201 Atomic density matrices (1094.74577s) started
T02 << 1463117958.85762095 Atomic density matrices (1097.68056s) stopped
T02 >> 1463117958.85767698 Multipole moments (4.74565s) started
T02 << 1463117958.87449789 Multipole moments (4.76247s) stopped
T02 >> 1463117958.87452197 Normalize (2.43048s) started
T02 << 1463117958.88091612 Normalize (2.43687s) stopped
T02 >> 1463117958.88096189 Mix (147.55945s) started
T02 << 1463117959.26180506 Mix (147.94030s) stopped
T02 << 1463117959.26184201 Density (7205.74678s) stopped
T02 >> 1463117959.26187205 Hamiltonian (19333.90436s) started
T02 >> 1463117959.26188803 vbar (9.19761s) started
T02 << 1463117959.28440309 vbar (9.22012s) stopped
T02 >> 1463117959.28449392 XC 3D grid (10558.76530s) started
T02 >> 1463117959.75802493 van der Waals (10215.00396s) started
T02 >> 1463117959.86262894 semilocal (2054.00137s) started
T02 << 1463117965.35497999 semilocal (2059.49372s) stopped
T02 >> 1463117965.42442608 redistribute (1043.11813s) started
T02 << 1463117966.32178903 redistribute (1044.01549s) stopped
T02 >> 1463117966.32193899 libvdwxc nonlocal (7050.58187s) started
T02 << 1463117985.42732501 libvdwxc nonlocal (7069.68725s) stopped
T02 >> 1463117985.42739201 redistribute (1044.01553s) started
T02 << 1463117986.99760890 redistribute (1045.58574s) stopped
T02 << 1463117986.99990606 van der Waals (10242.24584s) stopped
T02 << 1463117987.41203690 XC 3D grid (10586.89284s) stopped
T02 >> 1463117987.41208792 Poisson (1930.55963s) started
T02 << 1463117991.84154797 Poisson (1934.98909s) stopped
T02 >> 1463117991.84162498 Hartree integrate/restrict (144.60828s) started
T02 << 1463117991.88898301 Hartree integrate/restrict (144.65564s) stopped
T02 >> 1463117991.88903594 Hartree integrate/restrict (144.65567s) started
T02 << 1463117992.21246696 Hartree integrate/restrict (144.97910s) stopped
T02 >> 1463117992.21254611 Atomic (3788.46761s) started
T02 >> 1463117992.21537089 XC Correction (0.01401s) started
T02 << 1463117992.21539307 XC Correction (0.01404s) stopped
T02 << 1463118004.24212599 Atomic (3800.49719s) stopped
T02 >> 1463118004.24224901 Communicate (2902.19607s) started
T02 << 1463118015.39562297 Communicate (2913.34945s) stopped
T02 << 1463118015.39565206 Hamiltonian (19390.03814s) stopped
T02 >> 1463118015.39567399 LCAO eigensolver (32179.68954s) started
T02 >> 1463118015.39568591 Potential matrix (677.55987s) started
T02 << 1463118016.82986808 Potential matrix (678.99405s) stopped
T02 >> 1463118016.82993889 DistributedAtomicCorrection (371.80509s) started
T02 << 1463118017.67731309 DistributedAtomicCorrection (372.65246s) stopped
T02 >> 1463118017.67741990 Distribute overlap matrix (3336.90509s) started
T02 >> 1463118017.67744398 blocked summation (2493.45087s) started
T02 << 1463118023.92643189 blocked summation (2499.69986s) stopped
T02 >> 1463118023.93600297 Scalapack redistribute (838.91858s) started
T02 << 1463118025.17235589 Scalapack redistribute (840.15493s) stopped
T02 << 1463118025.17245197 Distribute overlap matrix (3344.40012s) stopped
T02 >> 1463118025.17767692 Blacs Orbital Layouts (26478.30151s) started
T02 >> 1463118025.18625402 General diagonalize (26329.15392s) started
T02 << 1463118080.62781310 General diagonalize (26384.59548s) stopped
T02 >> 1463118080.62786508 Redistribute coefs (2.27474s) started
T02 << 1463118080.63369489 Redistribute coefs (2.28057s) stopped
T02 >> 1463118080.63375592 Send coefs to domains (142.80143s) started
T02 << 1463118080.72712398 Send coefs to domains (142.89479s) stopped
T02 << 1463118080.72759199 Blacs Orbital Layouts (26533.85143s) stopped
T02 >> 1463118080.72763109 Calculate projections (1312.84373s) started
T02 << 1463118083.58949709 Calculate projections (1315.70559s) stopped
T02 << 1463118083.58991098 LCAO eigensolver (32247.88378s) stopped
T02 << 1463118084.66425395 SCF-cycle (59439.91722s) stopped
T02 >> 1463118089.19567609 Force calculation (7688.37843s) started
T02 >> 1463118089.19572592 LCAO forces (6202.56882s) started
T02 >> 1463118089.19607091 Initial (0.00204s) started
T02 << 1463118089.19608307 Initial (0.00206s) stopped
T02 >> 1463118089.20323801 Get density matrix (3309.68293s) started
T02 << 1463118098.41975498 Get density matrix (3318.89944s) stopped
T02 >> 1463118098.41983294 Potential (867.03752s) started
T02 << 1463118108.07012606 Potential (876.68781s) stopped
T02 >> 1463118108.07019496 Get density matrix (3318.89951s) started
T02 << 1463118136.10101891 Get density matrix (3346.93033s) stopped
T02 >> 1463118136.10109711 Prepare TCI loop (235.58120s) started
T02 >> 1463118136.10169601 Get neighbors (192.74703s) started
T02 << 1463118138.41252708 Get neighbors (195.05786s) stopped
T02 >> 1463118138.41285706 broadcast dH (42.72906s) started
T02 << 1463118138.99493003 broadcast dH (43.31113s) stopped
T02 << 1463118138.99498200 Prepare TCI loop (238.47509s) stopped
T02 >> 1463118138.99500203 Not so complicated loop (573.94656s) started
T02 << 1463118145.79199195 Not so complicated loop (580.74355s) stopped
T02 >> 1463118145.94536996 Complicated loop (1202.60465s) started
T02 << 1463118159.89614105 Complicated loop (1216.55542s) stopped
T02 >> 1463118159.90648603 Wait for sum (0.00973s) started
T02 << 1463118159.90658212 Wait for sum (0.00983s) stopped
T02 << 1463118159.90662909 LCAO forces (6273.27972s) stopped
T02 << 1463118177.15634704 Force calculation (7776.33910s) stopped
T02 >> 1463118177.17621589 Initialization (12569.89318s) started
T02 << 1463118177.17641997 Initialization (12569.89338s) stopped
T02 >> 1463118177.17694712 Initialization (12569.89340s) started
T02 << 1463118177.17708898 Initialization (12569.89354s) stopped
T02 >> 1463118177.17722702 Initialization (12569.89356s) started
T02 << 1463118177.17736602 Initialization (12569.89370s) stopped
T02 >> 1463118197.53059006 Initialization (12569.89372s) started
T02 >> 1463118197.61379004 Basic WFS set positions (12.21959s) started
T02 >> 1463118197.61381793 Redistribute (0.03315s) started
T02 << 1463118197.61395502 Redistribute (0.03329s) stopped
T02 << 1463118197.78246307 Basic WFS set positions (12.38826s) stopped
T02 >> 1463118197.78251696 Basis functions set positions (200.66653s) started
T02 << 1463118200.12511706 Basis functions set positions (203.00913s) stopped
T02 >> 1463118200.13002396 TCI: Calculate S, T, P (1867.14229s) started
T02 << 1463118223.06485891 TCI: Calculate S, T, P (1890.07713s) stopped
T02 >> 1463118223.06499910 blocked summation (3445.40902s) started
T02 << 1463118270.26089907 blocked summation (3492.60492s) stopped
T02 >> 1463118270.27064896 Scalapack redistribute (457.56423s) started
T02 << 1463118277.20343304 Scalapack redistribute (464.49702s) stopped
T02 >> 1463118277.20448899 blocked summation (3492.60496s) started
T02 << 1463118278.12885904 blocked summation (3493.52933s) stopped
T02 >> 1463118278.13815999 Scalapack redistribute (464.49706s) started
T02 << 1463118278.41811991 Scalapack redistribute (464.77702s) stopped
T02 >> 1463118278.42053008 Redistribute (0.13210s) started
T02 << 1463118278.42138195 Redistribute (0.13295s) stopped
T02 >> 1463118280.36447692 Redistribute (0.13297s) started
T02 << 1463118280.36519408 Redistribute (0.13368s) stopped
T02 >> 1463118280.38514304 LCAO WFS Initialize (6406.22109s) started
T02 >> 1463118280.38518906 Density initialize from wavefunctions (1291.18719s) started
T02 >> 1463118280.38941097 Calculate density matrix (886.30164s) started
T02 << 1463118290.23086190 Calculate density matrix (896.14310s) stopped
T02 >> 1463118290.23092699 Construct density (119.21395s) started
T02 << 1463118291.56212592 Construct density (120.54515s) stopped
T02 >> 1463118291.57593799 Symmetrize density (0.00727s) started
T02 << 1463118291.57600498 Symmetrize density (0.00734s) stopped
T02 << 1463118294.77480006 Density initialize from wavefunctions (1305.57680s) stopped
T02 >> 1463118294.77511907 Hamiltonian (5114.02804s) started
T02 >> 1463118294.77513790 vbar (2.15004s) started
T02 << 1463118294.79819202 vbar (2.17309s) stopped
T02 >> 1463118294.79828811 XC 3D grid (2496.66504s) started
T02 >> 1463118295.26603508 van der Waals (2415.75689s) started
T02 >> 1463118295.37338710 semilocal (490.91086s) started
T02 << 1463118300.84529400 semilocal (496.38277s) stopped
T02 >> 1463118300.91311002 redistribute (240.96771s) started
T02 << 1463118301.79854393 redistribute (241.85315s) stopped
T02 >> 1463118301.79860997 libvdwxc nonlocal (1667.99182s) started
T02 << 1463118321.11912799 libvdwxc nonlocal (1687.31233s) stopped
T02 >> 1463118321.11918402 redistribute (241.85320s) started
T02 << 1463118322.70929790 redistribute (243.44331s) stopped
T02 << 1463118322.71113801 van der Waals (2443.20200s) stopped
T02 << 1463118323.12557697 XC 3D grid (2524.99232s) stopped
T02 >> 1463118323.12562799 Poisson (919.05744s) started
T02 << 1463118332.80381703 Poisson (928.73563s) stopped
T02 >> 1463118332.80386996 Hartree integrate/restrict (34.29983s) started
T02 << 1463118332.84286809 Hartree integrate/restrict (34.33883s) stopped
T02 >> 1463118332.84298301 Hartree integrate/restrict (34.33891s) started
T02 << 1463118333.18092489 Hartree integrate/restrict (34.67685s) stopped
T02 >> 1463118333.18100190 Atomic (955.06640s) started
T02 >> 1463118333.18473291 XC Correction (0.00350s) started
T02 << 1463118333.18475604 XC Correction (0.00352s) stopped
T02 << 1463118346.03389692 Atomic (967.91930s) stopped
T02 >> 1463118346.03408504 Communicate (706.73387s) started
T02 << 1463118356.21803689 Communicate (716.91782s) stopped
T02 << 1463118356.21806502 Hamiltonian (5175.47098s) stopped
T02 << 1463118356.21807790 LCAO WFS Initialize (6482.05402s) stopped
T02 << 1463118356.23020291 Initialization (12728.59333s) stopped
T02 >> 1463118356.25805211 SCF-cycle (59439.91724s) started
T02 >> 1463118356.25810599 LCAO eigensolver (32247.88380s) started
T02 >> 1463118356.25812006 Potential matrix (678.99409s) started
T02 << 1463118357.69179797 Potential matrix (680.42777s) stopped
T02 >> 1463118357.69186902 DistributedAtomicCorrection (372.65250s) started
T02 << 1463118358.52124691 DistributedAtomicCorrection (373.48187s) stopped
T02 >> 1463118358.52128601 Distribute overlap matrix (3344.40014s) started
T02 >> 1463118358.52132797 blocked summation (2499.69989s) started
T02 << 1463118364.84327292 blocked summation (2506.02184s) stopped
T02 >> 1463118364.85296607 Scalapack redistribute (840.15499s) started
T02 << 1463118365.82839394 Scalapack redistribute (841.13041s) stopped
T02 << 1463118365.82847905 Distribute overlap matrix (3351.70733s) stopped
T02 >> 1463118365.83380008 Blacs Orbital Layouts (26533.85145s) started
T02 >> 1463118365.84213090 General diagonalize (26384.59552s) started
T02 << 1463118422.25054908 General diagonalize (26441.00394s) stopped
T02 >> 1463118422.25059295 Redistribute coefs (2.28062s) started
T02 << 1463118422.25557804 Redistribute coefs (2.28561s) stopped
T02 >> 1463118422.25562191 Send coefs to domains (142.89484s) started
T02 << 1463118422.58255291 Send coefs to domains (143.22177s) stopped
T02 << 1463118422.58299398 Blacs Orbital Layouts (26590.60064s) stopped
T02 >> 1463118422.58302593 Calculate projections (1315.70565s) started
T02 << 1463118425.45334506 Calculate projections (1318.57597s) stopped
T02 << 1463118425.45369792 LCAO eigensolver (32317.07939s) stopped
T02 >> 1463118426.53472090 Density (7205.74679s) started
T02 >> 1463118426.53473592 Pseudo density (5952.89570s) started
T02 >> 1463118426.53781700 Calculate density matrix (5434.52627s) started
T02 << 1463118440.86941695 Calculate density matrix (5448.85787s) stopped
T02 >> 1463118440.86952209 Construct density (510.67278s) started
T02 << 1463118442.20140100 Construct density (512.00466s) stopped
T02 >> 1463118442.21752191 Symmetrize density (0.03155s) started
T02 << 1463118442.21757507 Symmetrize density (0.03160s) stopped
T02 << 1463118442.21985507 Pseudo density (5968.58082s) stopped
T02 >> 1463118442.21990895 Atomic density matrices (1097.68059s) started
T02 << 1463118445.13064289 Atomic density matrices (1100.59133s) stopped
T02 >> 1463118445.13069105 Multipole moments (4.76249s) started
T02 << 1463118445.14566994 Multipole moments (4.77747s) stopped
T02 >> 1463118445.14569306 Normalize (2.43690s) started
T02 << 1463118445.15184212 Normalize (2.44305s) stopped
T02 >> 1463118445.15187812 Mix (147.94034s) started
T02 << 1463118445.52689505 Mix (148.31535s) stopped
T02 << 1463118445.52692294 Density (7224.73899s) stopped
T02 >> 1463118445.52694511 Hamiltonian (19390.03815s) started
T02 >> 1463118445.52695799 vbar (9.22017s) started
T02 << 1463118445.54673791 vbar (9.23995s) stopped
T02 >> 1463118445.54688692 XC 3D grid (10586.89288s) started
T02 >> 1463118446.02099109 van der Waals (10242.24597s) started
T02 >> 1463118446.12643409 semilocal (2059.49379s) started
T02 << 1463118451.60346198 semilocal (2064.97082s) stopped
T02 >> 1463118451.67187595 redistribute (1045.58584s) started
T02 << 1463118452.59292197 redistribute (1046.50688s) stopped
T02 >> 1463118452.59296393 libvdwxc nonlocal (7069.68730s) started
T02 << 1463118471.07906199 libvdwxc nonlocal (7088.17340s) stopped
T02 >> 1463118471.07912803 redistribute (1046.50692s) started
T02 << 1463118473.01312304 redistribute (1048.44091s) stopped
T02 << 1463118473.01511908 van der Waals (10269.24010s) stopped
T02 << 1463118473.42641497 XC 3D grid (10614.77241s) stopped
T02 >> 1463118473.42645693 Poisson (1934.98914s) started
T02 << 1463118479.27965307 Poisson (1940.84234s) stopped
T02 >> 1463118479.27978706 Hartree integrate/restrict (144.97914s) started
T02 << 1463118479.31524301 Hartree integrate/restrict (145.01459s) stopped
T02 >> 1463118479.31529808 Hartree integrate/restrict (145.01463s) started
T02 << 1463118479.68220901 Hartree integrate/restrict (145.38154s) stopped
T02 >> 1463118479.68228602 Atomic (3800.49721s) started
T02 >> 1463118479.68523788 XC Correction (0.01405s) started
T02 << 1463118479.68526006 XC Correction (0.01407s) stopped
T02 << 1463118492.52700901 Atomic (3813.34194s) stopped
T02 >> 1463118492.52714109 Communicate (2913.34947s) started
T02 << 1463118502.78456497 Communicate (2923.60689s) stopped
T02 << 1463118502.78460407 Hamiltonian (19447.29581s) stopped
T02 >> 1463118502.78463197 LCAO eigensolver (32317.07941s) started
T02 >> 1463118502.78464508 Potential matrix (680.42781s) started
T02 << 1463118504.22337294 Potential matrix (681.86654s) stopped
T02 >> 1463118504.22345591 DistributedAtomicCorrection (373.48191s) started
T02 << 1463118505.07005000 DistributedAtomicCorrection (374.32850s) stopped
T02 >> 1463118505.07015705 Distribute overlap matrix (3351.70734s) started
T02 >> 1463118505.07018089 blocked summation (2506.02187s) started
T02 << 1463118511.24917102 blocked summation (2512.20086s) stopped
T02 >> 1463118511.25849009 Scalapack redistribute (841.13048s) started
T02 << 1463118512.39089108 Scalapack redistribute (842.26288s) stopped
T02 << 1463118512.39098597 Distribute overlap matrix (3359.02817s) stopped
T02 >> 1463118512.39641094 Blacs Orbital Layouts (26590.60066s) started
T02 >> 1463118512.40460896 General diagonalize (26441.00397s) started
T02 << 1463118572.11403203 General diagonalize (26500.71339s) stopped
T02 >> 1463118572.11407590 Redistribute coefs (2.28564s) started
T02 << 1463118572.11892009 Redistribute coefs (2.29048s) stopped
T02 >> 1463118572.11896110 Send coefs to domains (143.22184s) started
T02 << 1463118572.27299309 Send coefs to domains (143.37587s) stopped
T02 << 1463118572.27335501 Blacs Orbital Layouts (26650.47761s) stopped
T02 >> 1463118572.27339506 Calculate projections (1318.57602s) started
T02 << 1463118575.14354110 Calculate projections (1321.44617s) stopped
T02 << 1463118575.14388108 LCAO eigensolver (32389.43866s) stopped
T02 >> 1463118576.20171189 Density (7224.73900s) started
T02 >> 1463118576.20172596 Pseudo density (5968.58086s) started
T02 >> 1463118576.20421100 Calculate density matrix (5448.85794s) started
T02 << 1463118590.62657905 Calculate density matrix (5463.28031s) stopped
T02 >> 1463118590.62663507 Construct density (512.00471s) started
T02 << 1463118591.96270394 Construct density (513.34077s) stopped
T02 >> 1463118591.97927690 Symmetrize density (0.03162s) started
T02 << 1463118591.97933292 Symmetrize density (0.03167s) stopped
T02 << 1463118591.98161292 Pseudo density (5984.36074s) stopped
T02 >> 1463118591.98166895 Atomic density matrices (1100.59135s) started
T02 << 1463118594.87573600 Atomic density matrices (1103.48542s) stopped
T02 >> 1463118594.87578511 Multipole moments (4.77749s) started
T02 << 1463118594.89091110 Multipole moments (4.79261s) stopped
T02 >> 1463118594.89093399 Normalize (2.44308s) started
T02 << 1463118594.89700103 Normalize (2.44914s) stopped
T02 >> 1463118594.89703703 Mix (148.31538s) started
T02 << 1463118595.26082706 Mix (148.67917s) stopped
T02 << 1463118595.26087904 Density (7243.79817s) stopped
T02 >> 1463118595.26090503 Hamiltonian (19447.29582s) started
T02 >> 1463118595.26092005 vbar (9.24003s) started
T02 << 1463118595.27975607 vbar (9.25887s) stopped
T02 >> 1463118595.27983403 XC 3D grid (10614.77244s) started
T02 >> 1463118595.77850795 van der Waals (10269.24015s) started
T02 >> 1463118595.88578606 semilocal (2064.97090s) started
T02 << 1463118601.24824810 semilocal (2070.33336s) stopped
T02 >> 1463118601.31718993 redistribute (1048.44099s) started
T02 << 1463118602.32294893 redistribute (1049.44675s) stopped
T02 >> 1463118602.32305694 libvdwxc nonlocal (7088.17344s) started
T02 << 1463118620.27857590 libvdwxc nonlocal (7106.12896s) stopped
T02 >> 1463118620.27866602 redistribute (1049.44678s) started
T02 << 1463118622.19215989 redistribute (1051.36028s) stopped
T02 << 1463118622.19359493 van der Waals (10295.65524s) stopped
T02 << 1463118622.61051297 XC 3D grid (10642.10312s) stopped
T02 >> 1463118622.61055493 Poisson (1940.84246s) started
T02 << 1463118628.35454702 Poisson (1946.58645s) stopped
T02 >> 1463118628.35462594 Hartree integrate/restrict (145.38157s) started
T02 << 1463118628.39067507 Hartree integrate/restrict (145.41762s) stopped
T02 >> 1463118628.39072609 Hartree integrate/restrict (145.41765s) started
T02 << 1463118628.73198390 Hartree integrate/restrict (145.75891s) stopped
T02 >> 1463118628.73206997 Atomic (3813.34196s) started
T02 >> 1463118628.73482394 XC Correction (0.01408s) started
T02 << 1463118628.73483992 XC Correction (0.01410s) stopped
T02 << 1463118641.55566311 Atomic (3826.16556s) stopped
T02 >> 1463118641.55578399 Communicate (2923.60692s) started
T02 << 1463118651.96358609 Communicate (2934.01472s) stopped
T02 << 1463118651.96362591 Hamiltonian (19503.99855s) stopped
T02 >> 1463118651.96364999 LCAO eigensolver (32389.43868s) started
T02 >> 1463118651.96366310 Potential matrix (681.86659s) started
T02 << 1463118653.40409899 Potential matrix (683.30702s) stopped
T02 >> 1463118653.40417004 DistributedAtomicCorrection (374.32854s) started
T02 << 1463118654.25413895 DistributedAtomicCorrection (375.17850s) stopped
T02 >> 1463118654.25424790 Distribute overlap matrix (3359.02818s) started
T02 >> 1463118654.25427198 blocked summation (2512.20089s) started
T02 << 1463118660.47700906 blocked summation (2518.42363s) stopped
T02 >> 1463118660.48636889 Scalapack redistribute (842.26294s) started
T02 << 1463118661.56972599 Scalapack redistribute (843.34630s) stopped
T02 << 1463118661.56983209 Distribute overlap matrix (3366.34377s) stopped
T02 >> 1463118661.57476592 Blacs Orbital Layouts (26650.47762s) started
T02 >> 1463118661.58327603 General diagonalize (26500.71343s) started
T02 << 1463118719.14521098 General diagonalize (26558.27537s) stopped
T02 >> 1463118719.14525604 Redistribute coefs (2.29051s) started
T02 << 1463118719.15018606 Redistribute coefs (2.29544s) stopped
T02 >> 1463118719.15022492 Send coefs to domains (143.37591s) started
T02 << 1463118719.36396503 Send coefs to domains (143.58965s) stopped
T02 << 1463118719.36436296 Blacs Orbital Layouts (26708.26722s) stopped
T02 >> 1463118719.36439991 Calculate projections (1321.44621s) started
T02 << 1463118722.23466206 Calculate projections (1324.31648s) stopped
T02 << 1463118722.23501110 LCAO eigensolver (32459.71004s) stopped
T02 >> 1463118723.29401112 Density (7243.79818s) started
T02 >> 1463118723.29402590 Pseudo density (5984.36079s) started
T02 >> 1463118723.29649806 Calculate density matrix (5463.28035s) started
T02 << 1463118737.61890292 Calculate density matrix (5477.60276s) stopped
T02 >> 1463118737.61896992 Construct density (513.34082s) started
T02 << 1463118738.95315194 Construct density (514.67501s) stopped
T02 >> 1463118738.96981692 Symmetrize density (0.03169s) started
T02 << 1463118738.96987295 Symmetrize density (0.03175s) stopped
T02 << 1463118738.97214198 Pseudo density (6000.03891s) stopped
T02 >> 1463118738.97219706 Atomic density matrices (1103.48544s) started
T02 << 1463118741.89484906 Atomic density matrices (1106.40809s) stopped
T02 >> 1463118741.89489794 Multipole moments (4.79263s) started
T02 << 1463118741.91176701 Multipole moments (4.80950s) stopped
T02 >> 1463118741.91179109 Normalize (2.44917s) started
T02 << 1463118741.91815495 Normalize (2.45553s) stopped
T02 >> 1463118741.91819596 Mix (148.67922s) started
T02 << 1463118742.28202796 Mix (149.04305s) stopped
T02 << 1463118742.28209305 Density (7262.78627s) stopped
T02 >> 1463118742.28212190 Hamiltonian (19503.99856s) started
T02 >> 1463118742.28213692 vbar (9.25891s) started
T02 << 1463118742.30272102 vbar (9.27949s) stopped
T02 >> 1463118742.30283403 XC 3D grid (10642.10315s) started
T02 >> 1463118742.77321506 van der Waals (10295.65532s) started
T02 >> 1463118742.88177109 semilocal (2070.33346s) started
T02 << 1463118748.24794102 semilocal (2075.69963s) stopped
T02 >> 1463118748.31523299 redistribute (1051.36031s) started
T02 << 1463118749.38229489 redistribute (1052.42737s) stopped
T02 >> 1463118749.38240099 libvdwxc nonlocal (7106.12903s) started
T02 << 1463118767.76226306 libvdwxc nonlocal (7124.50890s) stopped
T02 >> 1463118767.76232791 redistribute (1052.42740s) started
T02 << 1463118769.57195497 redistribute (1054.23703s) stopped
T02 << 1463118769.57328391 van der Waals (10322.45539s) stopped
T02 << 1463118769.98771906 XC 3D grid (10669.78804s) stopped
T02 >> 1463118769.98776388 Poisson (1946.58651s) started
T02 << 1463118775.75556803 Poisson (1952.35432s) stopped
T02 >> 1463118775.75565195 Hartree integrate/restrict (145.75895s) started
T02 << 1463118775.79199791 Hartree integrate/restrict (145.79529s) stopped
T02 >> 1463118775.79205298 Hartree integrate/restrict (145.79533s) started
T02 << 1463118776.12788296 Hartree integrate/restrict (146.13116s) stopped
T02 >> 1463118776.12798405 Atomic (3826.16558s) started
T02 >> 1463118776.13070107 XC Correction (0.01411s) started
T02 << 1463118776.13071704 XC Correction (0.01413s) stopped
T02 << 1463118788.70895505 Atomic (3838.74655s) stopped
T02 >> 1463118788.70907688 Communicate (2934.01475s) started
T02 << 1463118799.09672189 Communicate (2944.40239s) stopped
T02 << 1463118799.09675407 Hamiltonian (19560.81319s) stopped
T02 >> 1463118799.09677696 LCAO eigensolver (32459.71006s) started
T02 >> 1463118799.09678888 Potential matrix (683.30706s) started
T02 << 1463118800.53827596 Potential matrix (684.74855s) stopped
T02 >> 1463118800.53834605 DistributedAtomicCorrection (375.17854s) started
T02 << 1463118801.38688493 DistributedAtomicCorrection (376.02708s) stopped
T02 >> 1463118801.38699007 Distribute overlap matrix (3366.34378s) started
T02 >> 1463118801.38701296 blocked summation (2518.42366s) started
T02 << 1463118807.67036295 blocked summation (2524.70701s) stopped
T02 >> 1463118807.67956090 Scalapack redistribute (843.34636s) started
T02 << 1463118808.71383500 Scalapack redistribute (844.38063s) stopped
T02 << 1463118808.71392989 Distribute overlap matrix (3373.67072s) stopped
T02 >> 1463118808.71839499 Blacs Orbital Layouts (26708.26724s) started
T02 >> 1463118808.72681499 General diagonalize (26558.27540s) started
T02 << 1463118864.60358500 General diagonalize (26614.15217s) stopped
T02 >> 1463118864.60363698 Redistribute coefs (2.29547s) started
T02 << 1463118864.60948610 Redistribute coefs (2.30132s) stopped
T02 >> 1463118864.60954499 Send coefs to domains (143.58969s) started
T02 << 1463118864.73669195 Send coefs to domains (143.71684s) stopped
T02 << 1463118864.73725700 Blacs Orbital Layouts (26764.28610s) stopped
T02 >> 1463118864.73730111 Calculate projections (1324.31653s) started
T02 << 1463118867.59128904 Calculate projections (1327.17052s) stopped
T02 << 1463118867.59172392 LCAO eigensolver (32528.20500s) stopped
T02 >> 1463118868.67465806 Density (7262.78628s) started
T02 >> 1463118868.67467499 Pseudo density (6000.03895s) started
T02 >> 1463118868.67688298 Calculate density matrix (5477.60280s) started
T02 << 1463118883.28668308 Calculate density matrix (5492.21260s) stopped
T02 >> 1463118883.28675008 Construct density (514.67506s) started
T02 << 1463118884.61388397 Construct density (516.00219s) stopped
T02 >> 1463118884.62839389 Symmetrize density (0.03177s) started
T02 << 1463118884.62846208 Symmetrize density (0.03183s) stopped
T02 << 1463118884.63045502 Pseudo density (6015.99473s) stopped
T02 >> 1463118884.63052297 Atomic density matrices (1106.40812s) started
T02 << 1463118887.48871994 Atomic density matrices (1109.26632s) stopped
T02 >> 1463118887.48877406 Multipole moments (4.80951s) started
T02 << 1463118887.50425601 Multipole moments (4.82500s) stopped
T02 >> 1463118887.50428009 Normalize (2.45556s) started
T02 << 1463118887.51009202 Normalize (2.46137s) stopped
T02 >> 1463118887.51015306 Mix (149.04311s) started
T02 << 1463118887.92715693 Mix (149.46012s) stopped
T02 << 1463118887.92722702 Density (7282.03885s) stopped
T02 >> 1463118887.92725897 Hamiltonian (19560.81320s) started
T02 >> 1463118887.92727590 vbar (9.27956s) started
T02 << 1463118887.95385289 vbar (9.30613s) stopped
T02 >> 1463118887.95394111 XC 3D grid (10669.78807s) started
T02 >> 1463118888.43723607 van der Waals (10322.45543s) started
T02 >> 1463118888.54538393 semilocal (2075.69974s) started
T02 << 1463118894.03594589 semilocal (2081.19030s) stopped
T02 >> 1463118894.10674191 redistribute (1054.23707s) started
T02 << 1463118894.99461889 redistribute (1055.12495s) stopped
T02 >> 1463118894.99477100 libvdwxc nonlocal (7124.50894s) started
T02 << 1463118913.41052198 libvdwxc nonlocal (7142.92469s) stopped
T02 >> 1463118913.41060495 redistribute (1055.12499s) started
T02 << 1463118915.05485892 redistribute (1056.76925s) stopped
T02 << 1463118915.05660391 van der Waals (10349.07480s) stopped
T02 << 1463118915.47379303 XC 3D grid (10697.30792s) stopped
T02 >> 1463118915.47384405 Poisson (1952.35438s) started
T02 << 1463118919.85102606 Poisson (1956.73156s) stopped
T02 >> 1463118919.85112095 Hartree integrate/restrict (146.13121s) started
T02 << 1463118919.89155102 Hartree integrate/restrict (146.17164s) stopped
T02 >> 1463118919.89161110 Hartree integrate/restrict (146.17168s) started
T02 << 1463118920.22250605 Hartree integrate/restrict (146.50257s) stopped
T02 >> 1463118920.22259212 Atomic (3838.74657s) started
T02 >> 1463118920.22595501 XC Correction (0.01414s) started
T02 << 1463118920.22598290 XC Correction (0.01417s) stopped
T02 << 1463118932.30325007 Atomic (3850.82723s) stopped
T02 >> 1463118932.30339503 Communicate (2944.40241s) started
T02 << 1463118942.67241597 Communicate (2954.77143s) stopped
T02 << 1463118942.67244506 Hamiltonian (19615.55839s) stopped
T02 >> 1463118942.67246795 LCAO eigensolver (32528.20502s) started
T02 >> 1463118942.67248106 Potential matrix (684.74859s) started
T02 << 1463118944.11295509 Potential matrix (686.18906s) stopped
T02 >> 1463118944.11304092 DistributedAtomicCorrection (376.02711s) started
T02 << 1463118944.96393299 DistributedAtomicCorrection (376.87801s) stopped
T02 >> 1463118944.96406507 Distribute overlap matrix (3373.67073s) started
T02 >> 1463118944.96409106 blocked summation (2524.70704s) started
T02 << 1463118951.21311307 blocked summation (2530.95606s) stopped
T02 >> 1463118951.22275805 Scalapack redistribute (844.38069s) started
T02 << 1463118952.28561807 Scalapack redistribute (845.44355s) stopped
T02 << 1463118952.28572011 Distribute overlap matrix (3380.99239s) stopped
T02 >> 1463118952.29000711 Blacs Orbital Layouts (26764.28612s) started
T02 >> 1463118952.29830289 General diagonalize (26614.15222s) started
T02 << 1463119006.69076991 General diagonalize (26668.54468s) stopped
T02 >> 1463119006.69082093 Redistribute coefs (2.30137s) started
T02 << 1463119006.69601488 Redistribute coefs (2.30657s) stopped
T02 >> 1463119006.69606209 Send coefs to domains (143.71689s) started
T02 << 1463119006.85714507 Send coefs to domains (143.87797s) stopped
T02 << 1463119006.85754108 Blacs Orbital Layouts (26818.85366s) stopped
T02 >> 1463119006.85758710 Calculate projections (1327.17058s) started
T02 << 1463119009.71525693 Calculate projections (1330.02825s) stopped
T02 << 1463119009.71560097 LCAO eigensolver (32595.24815s) stopped
T02 >> 1463119015.32401109 Density (7282.03886s) started
T02 >> 1463119015.32402802 Pseudo density (6015.99478s) started
T02 >> 1463119015.32790709 Calculate density matrix (5492.21265s) started
T02 << 1463119025.25571108 Calculate density matrix (5502.14045s) stopped
T02 >> 1463119025.25583696 Construct density (516.00225s) started
T02 << 1463119026.58630800 Construct density (517.33273s) stopped
T02 >> 1463119026.60087204 Symmetrize density (0.03185s) started
T02 << 1463119026.60093999 Symmetrize density (0.03192s) stopped
T02 << 1463119026.60293603 Pseudo density (6027.27369s) stopped
T02 >> 1463119026.60299993 Atomic density matrices (1109.26635s) started
T02 << 1463119029.51701903 Atomic density matrices (1112.18036s) stopped
T02 >> 1463119029.51707292 Multipole moments (4.82501s) started
T02 << 1463119029.53177810 Multipole moments (4.83972s) stopped
T02 >> 1463119029.53183293 Normalize (2.46142s) started
T02 << 1463119029.53768802 Normalize (2.46727s) stopped
T02 >> 1463119029.53774095 Mix (149.46018s) started
T02 << 1463119029.95985103 Mix (149.88229s) stopped
T02 << 1463119029.95991802 Density (7296.67477s) stopped
T02 >> 1463119029.95994806 Hamiltonian (19615.55840s) started
T02 >> 1463119029.95996308 vbar (9.30618s) started
T02 << 1463119029.98204088 vbar (9.32826s) stopped
T02 >> 1463119029.98215008 XC 3D grid (10697.30796s) started
T02 >> 1463119030.44759107 van der Waals (10349.07488s) started
T02 >> 1463119030.55415297 semilocal (2081.19038s) started
T02 << 1463119036.00631094 semilocal (2086.64253s) stopped
T02 >> 1463119036.07636499 redistribute (1056.76932s) started
T02 << 1463119037.02903008 redistribute (1057.72198s) stopped
T02 >> 1463119037.02917790 libvdwxc nonlocal (7142.92475s) started
T02 << 1463119055.47325993 libvdwxc nonlocal (7161.36883s) stopped
T02 >> 1463119055.47333503 redistribute (1057.72202s) started
T02 << 1463119057.08955193 redistribute (1059.33824s) stopped
T02 << 1463119057.09127808 van der Waals (10375.71857s) stopped
T02 << 1463119057.50075507 XC 3D grid (10724.82657s) stopped
T02 >> 1463119057.50080490 Poisson (1956.73163s) started
T02 << 1463119061.85156989 Poisson (1961.08240s) stopped
T02 >> 1463119061.85168910 Hartree integrate/restrict (146.50261s) started
T02 << 1463119061.89093804 Hartree integrate/restrict (146.54186s) stopped
T02 >> 1463119061.89099193 Hartree integrate/restrict (146.54189s) started
T02 << 1463119062.21635699 Hartree integrate/restrict (146.86726s) stopped
T02 >> 1463119062.21644211 Atomic (3850.82726s) started
T02 >> 1463119062.21980405 XC Correction (0.01418s) started
T02 << 1463119062.21982408 XC Correction (0.01420s) stopped
T02 << 1463119074.11128211 Atomic (3862.72210s) stopped
T02 >> 1463119074.11142802 Communicate (2954.77145s) started
T02 << 1463119084.01287699 Communicate (2964.67290s) stopped
T02 << 1463119084.01291108 Hamiltonian (19669.61136s) stopped
T02 >> 1463119084.01293397 LCAO eigensolver (32595.24817s) started
T02 >> 1463119084.01294708 Potential matrix (686.18911s) started
T02 << 1463119085.45923209 Potential matrix (687.63540s) stopped
T02 >> 1463119085.45931911 DistributedAtomicCorrection (376.87805s) started
T02 << 1463119086.33010197 DistributedAtomicCorrection (377.74883s) stopped
T02 >> 1463119086.33023810 Distribute overlap matrix (3380.99240s) started
T02 >> 1463119086.33026505 blocked summation (2530.95610s) started
T02 << 1463119092.66335011 blocked summation (2537.28919s) stopped
T02 >> 1463119092.67363811 Scalapack redistribute (845.44361s) started
T02 << 1463119093.71101093 Scalapack redistribute (846.48099s) stopped
T02 << 1463119093.71109009 Distribute overlap matrix (3388.37325s) stopped
T02 >> 1463119093.71534395 Blacs Orbital Layouts (26818.85367s) started
T02 >> 1463119093.72377992 General diagonalize (26668.54473s) started
T02 << 1463119150.63615704 General diagonalize (26725.45710s) stopped
T02 >> 1463119150.63620996 Redistribute coefs (2.30660s) started
T02 << 1463119150.64151311 Redistribute coefs (2.31191s) stopped
T02 >> 1463119150.64157701 Send coefs to domains (143.87802s) started
T02 << 1463119150.97989798 Send coefs to domains (144.21634s) stopped
T02 << 1463119150.98037100 Blacs Orbital Layouts (26876.11870s) stopped
T02 >> 1463119150.98042107 Calculate projections (1330.02830s) started
T02 << 1463119153.83640599 Calculate projections (1332.88429s) stopped
T02 << 1463119153.83676600 LCAO eigensolver (32665.07201s) stopped
T02 << 1463119154.90833402 SCF-cycle (60238.56752s) stopped
T02 >> 1463119159.39283705 Force calculation (7776.33913s) started
T02 >> 1463119159.39288998 LCAO forces (6273.27973s) started
T02 >> 1463119159.39323807 Initial (0.00207s) started
T02 << 1463119159.39324903 Initial (0.00208s) stopped
T02 >> 1463119159.40034199 Get density matrix (3346.93037s) started
T02 << 1463119168.60960197 Get density matrix (3356.13963s) stopped
T02 >> 1463119168.60968089 Potential (876.68786s) started
T02 << 1463119178.38566208 Potential (886.46384s) stopped
T02 >> 1463119178.38573098 Get density matrix (3356.13970s) started
T02 << 1463119206.40120196 Get density matrix (3384.15517s) stopped
T02 >> 1463119206.40129590 Prepare TCI loop (238.47510s) started
T02 >> 1463119206.40205097 Get neighbors (195.05792s) started
T02 << 1463119208.80877590 Get neighbors (197.46465s) stopped
T02 >> 1463119208.80910397 broadcast dH (43.31116s) started
T02 << 1463119209.24183202 broadcast dH (43.74389s) stopped
T02 << 1463119209.24187994 Prepare TCI loop (241.31568s) stopped
T02 >> 1463119209.24190092 Not so complicated loop (580.74359s) started
T02 << 1463119215.93424106 Not so complicated loop (587.43593s) stopped
T02 >> 1463119216.08665395 Complicated loop (1216.55547s) started
T02 << 1463119229.97822309 Complicated loop (1230.44704s) stopped
T02 >> 1463119229.99136209 Wait for sum (0.00988s) started
T02 << 1463119229.99145794 Wait for sum (0.00997s) stopped
T02 << 1463119229.99147296 LCAO forces (6343.87832s) stopped
T02 << 1463119246.27036095 Force calculation (7863.21666s) stopped
T02 >> 1463119246.29021096 Initialization (12728.59335s) started
T02 << 1463119246.29041195 Initialization (12728.59355s) stopped
T02 >> 1463119246.29088497 Initialization (12728.59357s) started
T02 << 1463119246.29102612 Initialization (12728.59371s) stopped
T02 >> 1463119246.29116607 Initialization (12728.59372s) started
T02 << 1463119246.29130507 Initialization (12728.59386s) stopped
T02 >> 1463119266.62569404 Initialization (12728.59388s) started
T02 >> 1463119266.76936793 Basic WFS set positions (12.38829s) started
T02 >> 1463119266.76939702 Redistribute (0.03330s) started
T02 << 1463119266.76953506 Redistribute (0.03344s) stopped
T02 << 1463119266.93510795 Basic WFS set positions (12.55403s) stopped
T02 >> 1463119266.93515611 Basis functions set positions (203.00916s) started
T02 << 1463119269.25253797 Basis functions set positions (205.32655s) stopped
T02 >> 1463119269.25727510 TCI: Calculate S, T, P (1890.07717s) started
T02 << 1463119292.58320403 TCI: Calculate S, T, P (1913.40310s) stopped
T02 >> 1463119292.58334994 blocked summation (3493.52937s) started
T02 << 1463119339.23815489 blocked summation (3540.18417s) stopped
T02 >> 1463119339.24869990 Scalapack redistribute (464.77706s) started
T02 << 1463119345.50350094 Scalapack redistribute (471.03186s) stopped
T02 >> 1463119345.50460410 blocked summation (3540.18422s) started
T02 << 1463119346.61821508 blocked summation (3541.29783s) stopped
T02 >> 1463119346.62736797 Scalapack redistribute (471.03192s) started
T02 << 1463119346.89573693 Scalapack redistribute (471.30029s) stopped
T02 >> 1463119346.89806008 Redistribute (0.13370s) started
T02 << 1463119346.89891195 Redistribute (0.13455s) stopped
T02 >> 1463119348.68256497 Redistribute (0.13457s) started
T02 << 1463119348.68330789 Redistribute (0.13531s) stopped
T02 >> 1463119348.70488310 LCAO WFS Initialize (6482.05404s) started
T02 >> 1463119348.70494103 Density initialize from wavefunctions (1305.57685s) started
T02 >> 1463119348.70906305 Calculate density matrix (896.14314s) started
T02 << 1463119358.66511393 Calculate density matrix (906.09919s) stopped
T02 >> 1463119358.66521096 Construct density (120.54521s) started
T02 << 1463119360.00607800 Construct density (121.88608s) stopped
T02 >> 1463119360.02072501 Symmetrize density (0.00736s) started
T02 << 1463119360.02079201 Symmetrize density (0.00743s) stopped
T02 << 1463119363.17419004 Density initialize from wavefunctions (1320.04610s) stopped
T02 >> 1463119363.17454100 Hamiltonian (5175.47099s) started
T02 >> 1463119363.17456007 vbar (2.17315s) started
T02 << 1463119363.20199299 vbar (2.20058s) stopped
T02 >> 1463119363.20218611 XC 3D grid (2524.99237s) started
T02 >> 1463119363.66064906 van der Waals (2443.20210s) started
T02 >> 1463119363.76645207 semilocal (496.38282s) started
T02 << 1463119369.22842097 semilocal (501.84479s) stopped
T02 >> 1463119369.29925299 redistribute (243.44339s) started
T02 << 1463119370.20922399 redistribute (244.35336s) stopped
T02 >> 1463119370.20927691 libvdwxc nonlocal (1687.31238s) started
T02 << 1463119388.99852705 libvdwxc nonlocal (1706.10163s) stopped
T02 >> 1463119388.99857593 redistribute (244.35340s) started
T02 << 1463119390.62311912 redistribute (245.97794s) stopped
T02 << 1463119390.62507510 van der Waals (2470.16653s) stopped
T02 << 1463119391.03587604 XC 3D grid (2552.82606s) stopped
T02 >> 1463119391.03592706 Poisson (928.73567s) started
T02 << 1463119400.62327409 Poisson (938.32302s) stopped
T02 >> 1463119400.62339902 Hartree integrate/restrict (34.67689s) started
T02 << 1463119400.66629601 Hartree integrate/restrict (34.71978s) stopped
T02 >> 1463119400.66636109 Hartree integrate/restrict (34.71982s) started
T02 << 1463119401.08088708 Hartree integrate/restrict (35.13435s) stopped
T02 >> 1463119401.08100200 Atomic (967.91932s) started
T02 >> 1463119401.08579397 XC Correction (0.00353s) started
T02 << 1463119401.08582211 XC Correction (0.00356s) stopped
T02 << 1463119414.00913310 Atomic (980.84745s) stopped
T02 >> 1463119414.00939298 Communicate (716.91784s) started
T02 << 1463119425.22289705 Communicate (728.13135s) stopped
T02 << 1463119425.22293806 Hamiltonian (5237.51939s) stopped
T02 << 1463119425.22295308 LCAO WFS Initialize (6558.57211s) stopped
T02 << 1463119425.23613000 Initialization (12887.20432s) stopped
T02 >> 1463119425.26682901 SCF-cycle (60238.56755s) started
T02 >> 1463119425.26689291 LCAO eigensolver (32665.07202s) started
T02 >> 1463119425.26690698 Potential matrix (687.63545s) started
T02 << 1463119426.70702291 Potential matrix (689.07556s) stopped
T02 >> 1463119426.70711303 DistributedAtomicCorrection (377.74888s) started
T02 << 1463119427.57490993 DistributedAtomicCorrection (378.61668s) stopped
T02 >> 1463119427.57496309 Distribute overlap matrix (3388.37327s) started
T02 >> 1463119427.57502103 blocked summation (2537.28923s) started
T02 << 1463119433.77339911 blocked summation (2543.48761s) stopped
T02 >> 1463119433.78295112 Scalapack redistribute (846.48103s) started
T02 << 1463119435.00900006 Scalapack redistribute (847.70708s) stopped
T02 << 1463119435.00908303 Distribute overlap matrix (3395.80739s) stopped
T02 >> 1463119435.01324606 Blacs Orbital Layouts (26876.11872s) started
T02 >> 1463119435.02164888 General diagonalize (26725.45715s) started
T02 << 1463119492.09821200 General diagonalize (26782.53371s) stopped
T02 >> 1463119492.09826493 Redistribute coefs (2.31196s) started
T02 << 1463119492.10329890 Redistribute coefs (2.31699s) stopped
T02 >> 1463119492.10335398 Send coefs to domains (144.21642s) started
T02 << 1463119492.23965001 Send coefs to domains (144.35271s) stopped
T02 << 1463119492.24013805 Blacs Orbital Layouts (26933.34561s) stopped
T02 >> 1463119492.24017811 Calculate projections (1332.88435s) started
T02 << 1463119495.09408903 Calculate projections (1335.73826s) stopped
T02 << 1463119495.09445810 LCAO eigensolver (32734.89959s) stopped
T02 >> 1463119496.15369511 Density (7296.67479s) started
T02 >> 1463119496.15371203 Pseudo density (6027.27374s) started
T02 >> 1463119496.15573311 Calculate density matrix (5502.14052s) started
T02 << 1463119510.55631590 Calculate density matrix (5516.54110s) stopped
T02 >> 1463119510.55642295 Construct density (517.33279s) started
T02 << 1463119511.89358902 Construct density (518.66995s) stopped
T02 >> 1463119511.90797210 Symmetrize density (0.03194s) started
T02 << 1463119511.90804291 Symmetrize density (0.03201s) stopped
T02 << 1463119511.90993905 Pseudo density (6043.02997s) stopped
T02 >> 1463119511.91000605 Atomic density matrices (1112.18039s) started
T02 << 1463119514.79703212 Atomic density matrices (1115.06742s) stopped
T02 >> 1463119514.79708695 Multipole moments (4.83977s) started
T02 << 1463119514.81307602 Multipole moments (4.85575s) stopped
T02 >> 1463119514.81310010 Normalize (2.46731s) started
T02 << 1463119514.81891799 Normalize (2.47313s) stopped
T02 >> 1463119514.81902003 Mix (149.88236s) started
T02 << 1463119515.13022494 Mix (150.19356s) stopped
T02 << 1463119515.13028312 Density (7315.65137s) stopped
T02 >> 1463119515.13031197 Hamiltonian (19669.61138s) started
T02 >> 1463119515.13032889 vbar (9.32832s) started
T02 << 1463119515.15717101 vbar (9.35516s) stopped
T02 >> 1463119515.15731406 XC 3D grid (10724.82660s) started
T02 >> 1463119515.70732808 van der Waals (10375.71867s) started
T02 >> 1463119515.81211495 semilocal (2086.64262s) started
T02 << 1463119521.25377989 semilocal (2092.08429s) stopped
T02 >> 1463119521.32170200 redistribute (1059.33831s) started
T02 << 1463119522.25530100 redistribute (1060.27191s) stopped
T02 >> 1463119522.25535107 libvdwxc nonlocal (7161.36888s) started
T02 << 1463119540.80926991 libvdwxc nonlocal (7179.92280s) stopped
T02 >> 1463119540.80931902 redistribute (1060.27195s) started
T02 << 1463119542.38077497 redistribute (1061.84340s) stopped
T02 << 1463119542.38289094 van der Waals (10402.39423s) stopped
T02 << 1463119542.79402709 XC 3D grid (10752.46332s) stopped
T02 >> 1463119542.79407811 Poisson (1961.08249s) started
T02 << 1463119547.14060903 Poisson (1965.42903s) stopped
T02 >> 1463119547.14070010 Hartree integrate/restrict (146.86729s) started
T02 << 1463119547.18003106 Hartree integrate/restrict (146.90663s) stopped
T02 >> 1463119547.18008304 Hartree integrate/restrict (146.90666s) started
T02 << 1463119547.50262904 Hartree integrate/restrict (147.22920s) stopped
T02 >> 1463119547.50272298 Atomic (3862.72212s) started
T02 >> 1463119547.50638199 XC Correction (0.01422s) started
T02 << 1463119547.50641489 XC Correction (0.01425s) stopped
T02 << 1463119560.42635012 Atomic (3875.64575s) stopped
T02 >> 1463119560.42650604 Communicate (2964.67292s) started
T02 << 1463119571.48505092 Communicate (2975.73147s) stopped
T02 << 1463119571.48507810 Hamiltonian (19725.96614s) stopped
T02 >> 1463119571.48510098 LCAO eigensolver (32734.89961s) started
T02 >> 1463119571.48511505 Potential matrix (689.07561s) started
T02 << 1463119572.91578507 Potential matrix (690.50628s) stopped
T02 >> 1463119572.91587090 DistributedAtomicCorrection (378.61672s) started
T02 << 1463119573.76495695 DistributedAtomicCorrection (379.46580s) stopped
T02 >> 1463119573.76508999 Distribute overlap matrix (3395.80740s) started
T02 >> 1463119573.76511598 blocked summation (2543.48764s) started
T02 << 1463119580.01017499 blocked summation (2549.73270s) stopped
T02 >> 1463119580.01985097 Scalapack redistribute (847.70713s) started
T02 << 1463119581.31068611 Scalapack redistribute (848.99797s) stopped
T02 << 1463119581.31079006 Distribute overlap matrix (3403.35310s) stopped
T02 >> 1463119581.31459188 Blacs Orbital Layouts (26933.34564s) started
T02 >> 1463119581.32288098 General diagonalize (26782.53375s) started
T02 << 1463119635.87067890 General diagonalize (26837.08155s) stopped
T02 >> 1463119635.87072206 Redistribute coefs (2.31704s) started
T02 << 1463119635.87582588 Redistribute coefs (2.32214s) stopped
T02 >> 1463119635.87586498 Send coefs to domains (144.35279s) started
T02 << 1463119635.97963595 Send coefs to domains (144.45656s) stopped
T02 << 1463119635.98011994 Blacs Orbital Layouts (26988.01116s) stopped
T02 >> 1463119635.98015404 Calculate projections (1335.73832s) started
T02 << 1463119638.85106397 Calculate projections (1338.60923s) stopped
T02 << 1463119638.85147905 LCAO eigensolver (32802.26599s) stopped
T02 >> 1463119639.93429208 Density (7315.65139s) started
T02 >> 1463119639.93430901 Pseudo density (6043.03002s) started
T02 >> 1463119639.93711710 Calculate density matrix (5516.54118s) started
T02 << 1463119654.79263711 Calculate density matrix (5531.39670s) stopped
T02 >> 1463119654.79269290 Construct density (518.67001s) started
T02 << 1463119656.13954592 Construct density (520.01687s) stopped
T02 >> 1463119656.15656996 Symmetrize density (0.03203s) started
T02 << 1463119656.15662909 Symmetrize density (0.03209s) stopped
T02 << 1463119656.15895009 Pseudo density (6059.25467s) stopped
T02 >> 1463119656.15900302 Atomic density matrices (1115.06745s) started
T02 << 1463119659.03104711 Atomic density matrices (1117.93949s) stopped
T02 >> 1463119659.03109694 Multipole moments (4.85577s) started
T02 << 1463119659.04696202 Multipole moments (4.87164s) stopped
T02 >> 1463119659.04700398 Normalize (2.47321s) started
T02 << 1463119659.05307198 Normalize (2.47928s) stopped
T02 >> 1463119659.05311108 Mix (150.19362s) started
T02 << 1463119659.44224000 Mix (150.58275s) stopped
T02 << 1463119659.44229698 Density (7335.15939s) stopped
T02 >> 1463119659.44232512 Hamiltonian (19725.96616s) started
T02 >> 1463119659.44234109 vbar (9.35525s) started
T02 << 1463119659.46414709 vbar (9.37705s) stopped
T02 >> 1463119659.46426892 XC 3D grid (10752.46336s) started
T02 >> 1463119659.92202306 van der Waals (10402.39435s) started
T02 >> 1463119660.03233194 semilocal (2092.08437s) started
T02 << 1463119665.50232291 semilocal (2097.55436s) stopped
T02 >> 1463119665.56855202 redistribute (1061.84350s) started
T02 << 1463119666.47041798 redistribute (1062.74536s) stopped
T02 >> 1463119666.47052789 libvdwxc nonlocal (7179.92284s) started
T02 << 1463119684.97444510 libvdwxc nonlocal (7198.42676s) stopped
T02 >> 1463119684.97451806 redistribute (1062.74540s) started
T02 << 1463119686.82977891 redistribute (1064.60066s) stopped
T02 << 1463119686.83134794 van der Waals (10429.30368s) stopped
T02 << 1463119687.25216794 XC 3D grid (10780.25125s) stopped
T02 >> 1463119687.25221109 Poisson (1965.42909s) started
T02 << 1463119691.65343595 Poisson (1969.83032s) stopped
T02 >> 1463119691.65352798 Hartree integrate/restrict (147.22925s) started
T02 << 1463119691.69144797 Hartree integrate/restrict (147.26717s) stopped
T02 >> 1463119691.69150996 Hartree integrate/restrict (147.26721s) started
T02 << 1463119692.00886297 Hartree integrate/restrict (147.58456s) stopped
T02 >> 1463119692.00893092 Atomic (3875.64577s) started
T02 >> 1463119692.01155996 XC Correction (0.01427s) started
T02 << 1463119692.01157403 XC Correction (0.01428s) stopped
T02 << 1463119704.94497609 Atomic (3888.58182s) stopped
T02 >> 1463119704.94509506 Communicate (2975.73148s) started
T02 << 1463119716.15869498 Communicate (2986.94508s) stopped
T02 << 1463119716.15873289 Hamiltonian (19782.68256s) stopped
T02 >> 1463119716.15875793 LCAO eigensolver (32802.26601s) started
T02 >> 1463119716.15877104 Potential matrix (690.50633s) started
T02 << 1463119717.60072207 Potential matrix (691.94829s) stopped
T02 >> 1463119717.60078907 DistributedAtomicCorrection (379.46585s) started
T02 << 1463119718.45262790 DistributedAtomicCorrection (380.31769s) stopped
T02 >> 1463119718.45273995 Distribute overlap matrix (3403.35311s) started
T02 >> 1463119718.45276403 blocked summation (2549.73274s) started
T02 << 1463119724.66743112 blocked summation (2555.94741s) stopped
T02 >> 1463119724.67788911 Scalapack redistribute (848.99803s) started
T02 << 1463119725.98332906 Scalapack redistribute (850.30347s) stopped
T02 << 1463119725.98342896 Distribute overlap matrix (3410.88380s) stopped
T02 >> 1463119725.98794103 Blacs Orbital Layouts (26988.01118s) started
T02 >> 1463119725.99642301 General diagonalize (26837.08159s) started
T02 << 1463119780.32601595 General diagonalize (26891.41118s) stopped
T02 >> 1463119780.32605910 Redistribute coefs (2.32217s) started
T02 << 1463119780.33057499 Redistribute coefs (2.32669s) stopped
T02 >> 1463119780.33063889 Send coefs to domains (144.45659s) started
T02 << 1463119780.98972988 Send coefs to domains (145.11568s) stopped
T02 << 1463119780.99007106 Blacs Orbital Layouts (27043.01331s) stopped
T02 >> 1463119780.99010992 Calculate projections (1338.60928s) started
T02 << 1463119783.86181307 Calculate projections (1341.48099s) stopped
T02 << 1463119783.86215210 LCAO eigensolver (32869.96940s) stopped
T02 >> 1463119784.94582295 Density (7335.15940s) started
T02 >> 1463119784.94583797 Pseudo density (6059.25471s) started
T02 >> 1463119784.94831800 Calculate density matrix (5531.39673s) started
T02 << 1463119799.25214791 Calculate density matrix (5545.70056s) stopped
T02 >> 1463119799.25220299 Construct density (520.01692s) started
T02 << 1463119800.59097409 Construct density (521.35569s) stopped
T02 >> 1463119800.60753298 Symmetrize density (0.03211s) started
T02 << 1463119800.60758901 Symmetrize density (0.03216s) stopped
T02 << 1463119800.60985708 Pseudo density (6074.91873s) stopped
T02 >> 1463119800.60991311 Atomic density matrices (1117.93952s) started
T02 << 1463119803.45352507 Atomic density matrices (1120.78313s) stopped
T02 >> 1463119803.45357490 Multipole moments (4.87167s) started
T02 << 1463119803.46957898 Multipole moments (4.88767s) stopped
T02 >> 1463119803.46960211 Normalize (2.47931s) started
T02 << 1463119803.47610092 Normalize (2.48581s) stopped
T02 >> 1463119803.47614598 Mix (150.58280s) started
T02 << 1463119803.87126899 Mix (150.97793s) stopped
T02 << 1463119803.87133098 Density (7354.08491s) stopped
T02 >> 1463119803.87136102 Hamiltonian (19782.68258s) started
T02 >> 1463119803.87137699 vbar (9.37712s) started
T02 << 1463119803.88824701 vbar (9.39399s) stopped
T02 >> 1463119803.88832593 XC 3D grid (10780.25129s) started
T02 >> 1463119804.36237502 van der Waals (10429.30377s) started
T02 >> 1463119804.46962905 semilocal (2097.55442s) started
T02 << 1463119809.96104598 semilocal (2103.04584s) stopped
T02 >> 1463119810.02823400 redistribute (1064.60071s) started
T02 << 1463119810.94062591 redistribute (1065.51310s) stopped
T02 >> 1463119810.94073701 libvdwxc nonlocal (7198.42681s) started
T02 << 1463119829.19693995 libvdwxc nonlocal (7216.68301s) stopped
T02 >> 1463119829.19700503 redistribute (1065.51314s) started
T02 << 1463119830.96849108 redistribute (1067.28463s) stopped
T02 << 1463119830.97043300 van der Waals (10455.91183s) stopped
T02 << 1463119831.38331294 XC 3D grid (10807.74627s) stopped
T02 >> 1463119831.38335490 Poisson (1969.83039s) started
T02 << 1463119837.15475202 Poisson (1975.60179s) stopped
T02 >> 1463119837.15485311 Hartree integrate/restrict (147.58459s) started
T02 << 1463119837.19047308 Hartree integrate/restrict (147.62021s) stopped
T02 >> 1463119837.19058895 Hartree integrate/restrict (147.62029s) started
T02 << 1463119837.52536607 Hartree integrate/restrict (147.95507s) stopped
T02 >> 1463119837.52543998 Atomic (3888.58184s) started
T02 >> 1463119837.52821207 XC Correction (0.01429s) started
T02 << 1463119837.52823806 XC Correction (0.01432s) stopped
T02 << 1463119850.29294491 Atomic (3901.34935s) stopped
T02 >> 1463119850.29306602 Communicate (2986.94511s) started
T02 << 1463119861.44474101 Communicate (2998.09679s) stopped
T02 << 1463119861.44477510 Hamiltonian (19840.25599s) stopped
T02 >> 1463119861.44479895 LCAO eigensolver (32869.96942s) started
T02 >> 1463119861.44481206 Potential matrix (691.94832s) started
T02 << 1463119862.88828611 Potential matrix (693.39180s) stopped
T02 >> 1463119862.88835597 DistributedAtomicCorrection (380.31772s) started
T02 << 1463119863.72461390 DistributedAtomicCorrection (381.15398s) stopped
T02 >> 1463119863.72472000 Distribute overlap matrix (3410.88381s) started
T02 >> 1463119863.72474289 blocked summation (2555.94744s) started
T02 << 1463119869.96607494 blocked summation (2562.18877s) stopped
T02 >> 1463119869.97547102 Scalapack redistribute (850.30352s) started
T02 << 1463119871.20839500 Scalapack redistribute (851.53645s) stopped
T02 << 1463119871.20846510 Distribute overlap matrix (3418.36756s) stopped
T02 >> 1463119871.21286106 Blacs Orbital Layouts (27043.01333s) started
T02 >> 1463119871.22155595 General diagonalize (26891.41122s) started
T02 << 1463119929.33085108 General diagonalize (26949.52051s) stopped
T02 >> 1463119929.33090305 Redistribute coefs (2.32674s) started
T02 << 1463119929.33665800 Redistribute coefs (2.33249s) stopped
T02 >> 1463119929.33671308 Send coefs to domains (145.11572s) started
T02 << 1463119929.46957994 Send coefs to domains (145.24858s) stopped
T02 << 1463119929.47015500 Blacs Orbital Layouts (27101.27063s) stopped
T02 >> 1463119929.47020197 Calculate projections (1341.48104s) started
T02 << 1463119932.32607198 Calculate projections (1344.33691s) stopped
T02 << 1463119932.32630491 LCAO eigensolver (32940.85092s) stopped
T02 >> 1463119933.39734197 Density (7354.08493s) started
T02 >> 1463119933.39735889 Pseudo density (6074.91877s) started
T02 >> 1463119933.39942288 Calculate density matrix (5545.70060s) started
T02 << 1463119947.89406300 Calculate density matrix (5560.19524s) stopped
T02 >> 1463119947.89421296 Construct density (521.35574s) started
T02 << 1463119949.23684502 Construct density (522.69837s) stopped
T02 >> 1463119949.25115800 Symmetrize density (0.03218s) started
T02 << 1463119949.25122809 Symmetrize density (0.03225s) stopped
T02 << 1463119949.25322199 Pseudo density (6090.77463s) stopped
T02 >> 1463119949.25328994 Atomic density matrices (1120.78315s) started
T02 << 1463119952.19914103 Atomic density matrices (1123.72901s) stopped
T02 >> 1463119952.19919610 Multipole moments (4.88769s) started
T02 << 1463119952.21411991 Multipole moments (4.90261s) stopped
T02 >> 1463119952.21414495 Normalize (2.48584s) started
T02 << 1463119952.21988893 Normalize (2.49158s) stopped
T02 >> 1463119952.21997499 Mix (150.97799s) started
T02 << 1463119952.67423010 Mix (151.43224s) stopped
T02 << 1463119952.67426705 Density (7373.36185s) stopped
T02 >> 1463119952.67429495 Hamiltonian (19840.25600s) started
T02 >> 1463119952.67430997 vbar (9.39403s) started
T02 << 1463119952.69538307 vbar (9.41511s) stopped
T02 >> 1463119952.69549608 XC 3D grid (10807.74631s) started
T02 >> 1463119953.17258406 van der Waals (10455.91188s) started
T02 >> 1463119953.27594090 semilocal (2103.04594s) started
T02 << 1463119958.71245694 semilocal (2108.48245s) stopped
T02 >> 1463119958.77970600 redistribute (1067.28469s) started
T02 << 1463119959.74928093 redistribute (1068.25427s) stopped
T02 >> 1463119959.74943089 libvdwxc nonlocal (7216.68306s) started
T02 << 1463119978.33380198 libvdwxc nonlocal (7235.26743s) stopped
T02 >> 1463119978.33387399 redistribute (1068.25430s) started
T02 << 1463119979.90375996 redistribute (1069.82419s) stopped
T02 << 1463119979.90484691 van der Waals (10482.64414s) stopped
T02 << 1463119980.32572699 XC 3D grid (10835.37654s) stopped
T02 >> 1463119980.32577705 Poisson (1975.60186s) started
T02 << 1463119984.76876998 Poisson (1980.04486s) stopped
T02 >> 1463119984.76889706 Hartree integrate/restrict (147.95510s) started
T02 << 1463119984.81442690 Hartree integrate/restrict (148.00063s) stopped
T02 >> 1463119984.81447506 Hartree integrate/restrict (148.00066s) started
T02 << 1463119985.15997195 Hartree integrate/restrict (148.34616s) stopped
T02 >> 1463119985.16005611 Atomic (3901.34937s) started
T02 >> 1463119985.16338205 XC Correction (0.01433s) started
T02 << 1463119985.16340995 XC Correction (0.01436s) stopped
T02 << 1463119997.38787603 Atomic (3913.57719s) stopped
T02 >> 1463119997.38801599 Communicate (2998.09681s) started
T02 << 1463120008.66753888 Communicate (3009.37633s) stopped
T02 << 1463120008.66756511 Hamiltonian (19896.24927s) stopped
T02 >> 1463120008.66758800 LCAO eigensolver (32940.85094s) started
T02 >> 1463120008.66760111 Potential matrix (693.39184s) started
T02 << 1463120010.10452199 Potential matrix (694.82876s) stopped
T02 >> 1463120010.10460901 DistributedAtomicCorrection (381.15402s) started
T02 << 1463120010.94297504 DistributedAtomicCorrection (381.99239s) stopped
T02 >> 1463120010.94310904 Distribute overlap matrix (3418.36757s) started
T02 >> 1463120010.94313502 blocked summation (2562.18880s) started
T02 << 1463120017.11478090 blocked summation (2568.36045s) stopped
T02 >> 1463120017.12432003 Scalapack redistribute (851.53649s) started
T02 << 1463120018.48472095 Scalapack redistribute (852.89689s) stopped
T02 << 1463120018.48485398 Distribute overlap matrix (3425.90932s) stopped
T02 >> 1463120018.48912501 Blacs Orbital Layouts (27101.27065s) started
T02 >> 1463120018.49739695 General diagonalize (26949.52055s) started
T02 << 1463120073.14289403 General diagonalize (27004.16605s) stopped
T02 >> 1463120073.14293790 Redistribute coefs (2.33253s) started
T02 << 1463120073.14796591 Redistribute coefs (2.33756s) stopped
T02 >> 1463120073.14800501 Send coefs to domains (145.24867s) started
T02 << 1463120073.25806403 Send coefs to domains (145.35872s) stopped
T02 << 1463120073.25863504 Blacs Orbital Layouts (27156.04016s) stopped
T02 >> 1463120073.25867200 Calculate projections (1344.33697s) started
T02 << 1463120076.13599801 Calculate projections (1347.21429s) stopped
T02 << 1463120076.13620210 LCAO eigensolver (33008.31956s) stopped
T02 << 1463120077.18280602 SCF-cycle (60890.48352s) stopped
T02 >> 1463120081.66603994 Force calculation (7863.21669s) started
T02 >> 1463120081.66608310 LCAO forces (6343.87833s) started
T02 >> 1463120081.66641903 Initial (0.00209s) started
T02 << 1463120081.66643000 Initial (0.00210s) stopped
T02 >> 1463120081.67355204 Get density matrix (3384.15523s) started
T02 << 1463120090.88085389 Get density matrix (3393.36253s) stopped
T02 >> 1463120090.88092589 Potential (886.46389s) started
T02 << 1463120100.59250998 Potential (896.17547s) stopped
T02 >> 1463120100.59258008 Get density matrix (3393.36259s) started
T02 << 1463120128.79586411 Get density matrix (3421.56587s) stopped
T02 >> 1463120128.79596210 Prepare TCI loop (241.31570s) started
T02 >> 1463120128.79668689 Get neighbors (197.46471s) started
T02 << 1463120131.19337392 Get neighbors (199.86139s) stopped
T02 >> 1463120131.19376993 broadcast dH (43.74392s) started
T02 << 1463120131.70977807 broadcast dH (44.25993s) stopped
T02 << 1463120131.70982909 Prepare TCI loop (244.22956s) stopped
T02 >> 1463120131.70985007 Not so complicated loop (587.43598s) started
T02 << 1463120138.40065408 Not so complicated loop (594.12678s) stopped
T02 >> 1463120138.55347705 Complicated loop (1230.44708s) started
T02 << 1463120152.51856089 Complicated loop (1244.41216s) stopped
T02 >> 1463120152.53187490 Wait for sum (0.00999s) started
T02 << 1463120152.53196406 Wait for sum (0.01008s) stopped
T02 << 1463120152.53197789 LCAO forces (6414.74422s) stopped
T02 << 1463120168.72928905 Force calculation (7950.27994s) stopped
T02 >> 1463120168.74916792 Initialization (12887.20434s) started
T02 << 1463120168.74936509 Initialization (12887.20453s) stopped
T02 >> 1463120168.74963903 Initialization (12887.20455s) started
T02 << 1463120168.74978304 Initialization (12887.20470s) stopped
T02 >> 1463120168.74991894 Initialization (12887.20471s) started
T02 << 1463120168.75005507 Initialization (12887.20485s) stopped
T02 >> 1463120189.08570600 Initialization (12887.20487s) started
T02 >> 1463120189.17191911 Basic WFS set positions (12.55406s) started
T02 >> 1463120189.17194700 Redistribute (0.03345s) started
T02 << 1463120189.17208290 Redistribute (0.03359s) stopped
T02 << 1463120189.33834004 Basic WFS set positions (12.72048s) stopped
T02 >> 1463120189.33839607 Basis functions set positions (205.32658s) started
T02 << 1463120191.68787408 Basis functions set positions (207.67606s) stopped
T02 >> 1463120191.69250703 TCI: Calculate S, T, P (1913.40314s) started
T02 << 1463120215.52998495 TCI: Calculate S, T, P (1937.24061s) stopped
T02 >> 1463120215.53013301 blocked summation (3541.29787s) started
T02 << 1463120261.81414104 blocked summation (3587.58187s) stopped
T02 >> 1463120261.82367611 Scalapack redistribute (471.30035s) started
T02 << 1463120268.79832792 Scalapack redistribute (478.27500s) stopped
T02 >> 1463120268.79934001 blocked summation (3587.58192s) started
T02 << 1463120269.82723904 blocked summation (3588.60981s) stopped
T02 >> 1463120269.83600497 Scalapack redistribute (478.27505s) started
T02 << 1463120270.12664890 Scalapack redistribute (478.56569s) stopped
T02 >> 1463120270.12920594 Redistribute (0.13533s) started
T02 << 1463120270.13004994 Redistribute (0.13618s) stopped
T02 >> 1463120272.04138899 Redistribute (0.13619s) started
T02 << 1463120272.04209399 Redistribute (0.13690s) stopped
T02 >> 1463120272.06043506 LCAO WFS Initialize (6558.57212s) started
T02 >> 1463120272.06048012 Density initialize from wavefunctions (1320.04615s) started
T02 >> 1463120272.06407309 Calculate density matrix (906.09925s) started
T02 << 1463120281.98674393 Calculate density matrix (916.02192s) stopped
T02 >> 1463120281.98685098 Construct density (121.88614s) started
T02 << 1463120283.31132698 Construct density (123.21062s) stopped
T02 >> 1463120283.32679296 Symmetrize density (0.00744s) started
T02 << 1463120283.32686090 Symmetrize density (0.00751s) stopped
T02 << 1463120286.57176590 Density initialize from wavefunctions (1334.55743s) stopped
T02 >> 1463120286.57235003 Hamiltonian (5237.51941s) started
T02 >> 1463120286.57238412 vbar (2.20069s) started
T02 << 1463120286.59979701 vbar (2.22811s) stopped
T02 >> 1463120286.59989810 XC 3D grid (2552.82609s) started
T02 >> 1463120287.09564400 van der Waals (2470.16664s) started
T02 >> 1463120287.20072508 semilocal (501.84488s) started
T02 << 1463120292.64988899 semilocal (507.29405s) stopped
T02 >> 1463120292.71772504 redistribute (245.97803s) started
T02 << 1463120293.63871288 redistribute (246.89902s) stopped
T02 >> 1463120293.63876295 libvdwxc nonlocal (1706.10166s) started
T02 << 1463120312.43132210 libvdwxc nonlocal (1724.89422s) stopped
T02 >> 1463120312.43138194 redistribute (246.89906s) started
T02 << 1463120314.03771806 redistribute (248.50539s) stopped
T02 << 1463120314.03930402 van der Waals (2497.11030s) stopped
T02 << 1463120314.44904709 XC 3D grid (2580.67524s) stopped
T02 >> 1463120314.44909811 Poisson (938.32312s) started
T02 << 1463120325.47562194 Poisson (949.34964s) stopped
T02 >> 1463120325.47569108 Hartree integrate/restrict (35.13441s) started
T02 << 1463120325.52467203 Hartree integrate/restrict (35.18339s) stopped
T02 >> 1463120325.52473593 Hartree integrate/restrict (35.18343s) started
T02 << 1463120325.92871404 Hartree integrate/restrict (35.58740s) stopped
T02 >> 1463120325.92878699 Atomic (980.84748s) started
T02 >> 1463120325.93271494 XC Correction (0.00357s) started
T02 << 1463120325.93274212 XC Correction (0.00360s) stopped
T02 << 1463120338.86142612 Atomic (993.78012s) stopped
T02 >> 1463120338.86161900 Communicate (728.13138s) started
T02 << 1463120349.76491308 Communicate (739.03467s) stopped
T02 << 1463120349.76495194 Hamiltonian (5300.71201s) stopped
T02 << 1463120349.76496601 LCAO WFS Initialize (6636.27665s) stopped
T02 << 1463120349.77764702 Initialization (13047.89681s) stopped
T02 >> 1463120349.80555010 SCF-cycle (60890.48354s) started
T02 >> 1463120349.80560589 LCAO eigensolver (33008.31958s) started
T02 >> 1463120349.80562401 Potential matrix (694.82881s) started
T02 << 1463120351.23025894 Potential matrix (696.25344s) stopped
T02 >> 1463120351.23032999 DistributedAtomicCorrection (381.99243s) started
T02 << 1463120352.08151793 DistributedAtomicCorrection (382.84362s) stopped
T02 >> 1463120352.08156300 Distribute overlap matrix (3425.90933s) started
T02 >> 1463120352.08161497 blocked summation (2568.36048s) started
T02 << 1463120358.68003201 blocked summation (2574.95890s) stopped
T02 >> 1463120358.68955207 Scalapack redistribute (852.89696s) started
T02 << 1463120359.48770094 Scalapack redistribute (853.69511s) stopped
T02 << 1463120359.48777509 Distribute overlap matrix (3433.31554s) stopped
T02 >> 1463120359.49224210 Blacs Orbital Layouts (27156.04018s) started
T02 >> 1463120359.50063896 General diagonalize (27004.16608s) started
T02 << 1463120415.94863510 General diagonalize (27060.61408s) stopped
T02 >> 1463120415.94867802 Redistribute coefs (2.33759s) started
T02 << 1463120415.95326710 Redistribute coefs (2.34218s) stopped
T02 >> 1463120415.95330596 Send coefs to domains (145.35876s) started
T02 << 1463120416.24020910 Send coefs to domains (145.64566s) stopped
T02 << 1463120416.24058199 Blacs Orbital Layouts (27212.78852s) stopped
T02 >> 1463120416.24061489 Calculate projections (1347.21434s) started
T02 << 1463120419.11210704 Calculate projections (1350.08583s) stopped
T02 << 1463120419.11244702 LCAO eigensolver (33077.62642s) stopped
T02 >> 1463120420.15871811 Density (7373.36187s) started
T02 >> 1463120420.15873194 Pseudo density (6090.77469s) started
T02 >> 1463120420.16143203 Calculate density matrix (5560.19536s) started
T02 << 1463120434.49374604 Calculate density matrix (5574.52767s) stopped
T02 >> 1463120434.49381089 Construct density (522.69843s) started
T02 << 1463120435.83181500 Construct density (524.03644s) stopped
T02 >> 1463120435.84995103 Symmetrize density (0.03227s) started
T02 << 1463120435.85000801 Symmetrize density (0.03233s) stopped
T02 << 1463120435.85228395 Pseudo density (6106.46824s) stopped
T02 >> 1463120435.85233903 Atomic density matrices (1123.72903s) started
T02 << 1463120438.70458388 Atomic density matrices (1126.58128s) stopped
T02 >> 1463120438.70463705 Multipole moments (4.90263s) started
T02 << 1463120438.72055602 Multipole moments (4.91855s) stopped
T02 >> 1463120438.72058010 Normalize (2.49165s) started
T02 << 1463120438.72689795 Normalize (2.49797s) stopped
T02 >> 1463120438.72693992 Mix (151.43228s) started
T02 << 1463120439.10317802 Mix (151.80851s) stopped
T02 << 1463120439.10323191 Density (7392.30638s) stopped
T02 >> 1463120439.10326004 Hamiltonian (19896.24928s) started
T02 >> 1463120439.10327506 vbar (9.41517s) started
T02 << 1463120439.12179899 vbar (9.43369s) stopped
T02 >> 1463120439.12190890 XC 3D grid (10835.37658s) started
T02 >> 1463120439.60394907 van der Waals (10482.64418s) started
T02 >> 1463120439.71324706 semilocal (2108.48253s) started
T02 << 1463120445.08977199 semilocal (2113.85906s) stopped
T02 >> 1463120445.16017795 redistribute (1069.82423s) started
T02 << 1463120446.16740394 redistribute (1070.83146s) stopped
T02 >> 1463120446.16744590 libvdwxc nonlocal (7235.26748s) started
T02 << 1463120464.49899912 libvdwxc nonlocal (7253.59903s) stopped
T02 >> 1463120464.49906111 redistribute (1070.83149s) started
T02 << 1463120466.29687309 redistribute (1072.62930s) stopped
T02 << 1463120466.29847097 van der Waals (10509.33871s) stopped
T02 << 1463120466.71210098 XC 3D grid (10862.96677s) stopped
T02 >> 1463120466.71214199 Poisson (1980.04496s) started
T02 << 1463120472.50462389 Poisson (1985.83744s) stopped
T02 >> 1463120472.50468612 Hartree integrate/restrict (148.34619s) started
T02 << 1463120472.54296899 Hartree integrate/restrict (148.38448s) stopped
T02 >> 1463120472.54303408 Hartree integrate/restrict (148.38452s) started
T02 << 1463120472.88816810 Hartree integrate/restrict (148.72965s) stopped
T02 >> 1463120472.88825297 Atomic (3913.57722s) started
T02 >> 1463120472.89104700 XC Correction (0.01437s) started
T02 << 1463120472.89106393 XC Correction (0.01439s) stopped
T02 << 1463120485.89339590 Atomic (3926.58236s) stopped
T02 >> 1463120485.89353204 Communicate (3009.37635s) started
T02 << 1463120496.63675308 Communicate (3020.11957s) stopped
T02 << 1463120496.63679004 Hamiltonian (19953.78281s) stopped
T02 >> 1463120496.63681507 LCAO eigensolver (33077.62644s) started
T02 >> 1463120496.63682795 Potential matrix (696.25348s) started
T02 << 1463120498.07876492 Potential matrix (697.69542s) stopped
T02 >> 1463120498.07883406 DistributedAtomicCorrection (382.84365s) started
T02 << 1463120498.93489790 DistributedAtomicCorrection (383.69972s) stopped
T02 >> 1463120498.93500996 Distribute overlap matrix (3433.31556s) started
T02 >> 1463120498.93503404 blocked summation (2574.95893s) started
T02 << 1463120505.53291512 blocked summation (2581.55681s) stopped
T02 >> 1463120505.54246497 Scalapack redistribute (853.69517s) started
T02 << 1463120506.38603306 Scalapack redistribute (854.53873s) stopped
T02 << 1463120506.38612103 Distribute overlap matrix (3440.76667s) stopped
T02 >> 1463120506.39050388 Blacs Orbital Layouts (27212.78854s) started
T02 >> 1463120506.39896488 General diagonalize (27060.61411s) started
T02 << 1463120561.55360794 General diagonalize (27115.76876s) stopped
T02 >> 1463120561.55366397 Redistribute coefs (2.34221s) started
T02 << 1463120561.55928302 Redistribute coefs (2.34783s) stopped
T02 >> 1463120561.55933404 Send coefs to domains (145.64570s) started
T02 << 1463120561.67948389 Send coefs to domains (145.76585s) stopped
T02 << 1463120561.68002105 Blacs Orbital Layouts (27268.07805s) stopped
T02 >> 1463120561.68006492 Calculate projections (1350.08588s) started
T02 << 1463120564.53811407 Calculate projections (1352.94393s) stopped
T02 << 1463120564.53853893 LCAO eigensolver (33145.52816s) stopped
T02 >> 1463120565.60243702 Density (7392.30639s) started
T02 >> 1463120565.60245299 Pseudo density (6106.46828s) started
T02 >> 1463120565.60492992 Calculate density matrix (5574.52771s) started
T02 << 1463120580.69184804 Calculate density matrix (5589.61463s) stopped
T02 >> 1463120580.69198108 Construct density (524.03649s) started
T02 << 1463120582.01571608 Construct density (525.36022s) stopped
T02 >> 1463120582.03147411 Symmetrize density (0.03234s) started
T02 << 1463120582.03154206 Symmetrize density (0.03241s) stopped
T02 << 1463120582.03353190 Pseudo density (6122.89936s) stopped
T02 >> 1463120582.03360105 Atomic density matrices (1126.58130s) started
T02 << 1463120585.02950811 Atomic density matrices (1129.57721s) stopped
T02 >> 1463120585.02956295 Multipole moments (4.91857s) started
T02 << 1463120585.04511690 Multipole moments (4.93412s) stopped
T02 >> 1463120585.04514194 Normalize (2.49800s) started
T02 << 1463120585.05091596 Normalize (2.50377s) stopped
T02 >> 1463120585.05097699 Mix (151.80857s) started
T02 << 1463120585.41329002 Mix (152.17088s) stopped
T02 << 1463120585.41334295 Density (7412.11730s) stopped
T02 >> 1463120585.41336989 Hamiltonian (19953.78283s) started
T02 >> 1463120585.41338491 vbar (9.43375s) started
T02 << 1463120585.43432093 vbar (9.45469s) stopped
T02 >> 1463120585.43445206 XC 3D grid (10862.96680s) started
T02 >> 1463120585.89685011 van der Waals (10509.33874s) started
T02 >> 1463120586.00188208 semilocal (2113.85913s) started
T02 << 1463120591.45483804 semilocal (2119.31209s) stopped
T02 >> 1463120591.52253604 redistribute (1072.62934s) started
T02 << 1463120592.46388888 redistribute (1073.57069s) stopped
T02 >> 1463120592.46404004 libvdwxc nonlocal (7253.59908s) started
T02 << 1463120611.36877799 libvdwxc nonlocal (7272.50382s) stopped
T02 >> 1463120611.36886096 redistribute (1073.57073s) started
T02 << 1463120613.00258994 redistribute (1075.20446s) stopped
T02 << 1463120613.00492191 van der Waals (10536.44682s) stopped
T02 << 1463120613.42135811 XC 3D grid (10890.95371s) stopped
T02 >> 1463120613.42141008 Poisson (1985.83748s) started
T02 << 1463120619.32501888 Poisson (1991.74109s) stopped
T02 >> 1463120619.32510495 Hartree integrate/restrict (148.72970s) started
T02 << 1463120619.37161398 Hartree integrate/restrict (148.77620s) stopped
T02 >> 1463120619.37170696 Hartree integrate/restrict (148.77627s) started
T02 << 1463120619.71263099 Hartree integrate/restrict (149.11719s) stopped
T02 >> 1463120619.71272302 Atomic (3926.58239s) started
T02 >> 1463120619.71597600 XC Correction (0.01440s) started
T02 << 1463120619.71600389 XC Correction (0.01443s) stopped
T02 << 1463120632.66638088 Atomic (3939.53605s) stopped
T02 >> 1463120632.66653109 Communicate (3020.11959s) started
T02 << 1463120643.44048905 Communicate (3030.89355s) stopped
T02 << 1463120643.44053102 Hamiltonian (20011.80999s) stopped
T02 >> 1463120643.44055796 LCAO eigensolver (33145.52818s) started
T02 >> 1463120643.44057202 Potential matrix (697.69546s) started
T02 << 1463120644.88040400 Potential matrix (699.13529s) stopped
T02 >> 1463120644.88049412 DistributedAtomicCorrection (383.69975s) started
T02 << 1463120645.73434901 DistributedAtomicCorrection (384.55361s) stopped
T02 >> 1463120645.73449111 Distribute overlap matrix (3440.76668s) started
T02 >> 1463120645.73451710 blocked summation (2581.55685s) started
T02 << 1463120652.28991699 blocked summation (2588.11225s) stopped
T02 >> 1463120652.29949903 Scalapack redistribute (854.53879s) started
T02 << 1463120653.18146610 Scalapack redistribute (855.42076s) stopped
T02 << 1463120653.18157196 Distribute overlap matrix (3448.21376s) stopped
T02 >> 1463120653.18586802 Blacs Orbital Layouts (27268.07808s) started
T02 >> 1463120653.19428897 General diagonalize (27115.76880s) started
T02 << 1463120710.05027199 General diagonalize (27172.62479s) stopped
T02 >> 1463120710.05032396 Redistribute coefs (2.34787s) started
T02 << 1463120710.05558991 Redistribute coefs (2.35314s) stopped
T02 >> 1463120710.05565906 Send coefs to domains (145.76593s) started
T02 << 1463120710.24423409 Send coefs to domains (145.95451s) stopped
T02 << 1463120710.24464107 Blacs Orbital Layouts (27325.13685s) stopped
T02 >> 1463120710.24469209 Calculate projections (1352.94399s) started
T02 << 1463120713.10053802 Calculate projections (1355.79983s) stopped
T02 << 1463120713.10090303 LCAO eigensolver (33215.18852s) stopped
T02 >> 1463120714.16615891 Density (7412.11731s) started
T02 >> 1463120714.16617608 Pseudo density (6122.89942s) started
T02 >> 1463120714.16843104 Calculate density matrix (5589.61474s) started
T02 << 1463120728.66669106 Calculate density matrix (5604.11300s) stopped
T02 >> 1463120728.66676402 Construct density (525.36028s) started
T02 << 1463120729.99741793 Construct density (526.69093s) stopped
T02 >> 1463120730.01198196 Symmetrize density (0.03243s) started
T02 << 1463120730.01205301 Symmetrize density (0.03250s) stopped
T02 << 1463120730.01405406 Pseudo density (6138.74730s) stopped
T02 >> 1463120730.01412201 Atomic density matrices (1129.57724s) started
T02 << 1463120732.86154795 Atomic density matrices (1132.42467s) stopped
T02 >> 1463120732.86160398 Multipole moments (4.93414s) started
T02 << 1463120732.87669706 Multipole moments (4.94923s) stopped
T02 >> 1463120732.87672210 Normalize (2.50382s) started
T02 << 1463120732.88256407 Normalize (2.50966s) stopped
T02 >> 1463120732.88262606 Mix (152.17093s) started
T02 << 1463120733.26303506 Mix (152.55134s) stopped
T02 << 1463120733.26309204 Density (7431.21425s) stopped
T02 >> 1463120733.26311994 Hamiltonian (20011.81000s) started
T02 >> 1463120733.26313496 vbar (9.45476s) started
T02 << 1463120733.28400707 vbar (9.47564s) stopped
T02 >> 1463120733.28412199 XC 3D grid (10890.95375s) started
T02 >> 1463120733.78057098 van der Waals (10536.44695s) started
T02 >> 1463120733.88461709 semilocal (2119.31216s) started
T02 << 1463120739.21879506 semilocal (2124.64633s) stopped
T02 >> 1463120739.28644705 redistribute (1075.20457s) started
T02 << 1463120740.32734108 redistribute (1076.24546s) stopped
T02 >> 1463120740.32749510 libvdwxc nonlocal (7272.50388s) started
T02 << 1463120759.06445289 libvdwxc nonlocal (7291.24083s) stopped
T02 >> 1463120759.06453109 redistribute (1076.24550s) started
T02 << 1463120760.63443708 redistribute (1077.81541s) stopped
T02 << 1463120760.63562202 van der Waals (10563.30200s) stopped
T02 << 1463120761.05746388 XC 3D grid (10918.72709s) stopped
T02 >> 1463120761.05751610 Poisson (1991.74116s) started
T02 << 1463120766.97270894 Poisson (1997.65635s) stopped
T02 >> 1463120766.97278595 Hartree integrate/restrict (149.11724s) started
T02 << 1463120767.01671505 Hartree integrate/restrict (149.16116s) stopped
T02 >> 1463120767.01677489 Hartree integrate/restrict (149.16120s) started
T02 << 1463120767.34081507 Hartree integrate/restrict (149.48524s) stopped
T02 >> 1463120767.34090090 Atomic (3939.53608s) started
T02 >> 1463120767.34431005 XC Correction (0.01445s) started
T02 << 1463120767.34434199 XC Correction (0.01448s) stopped
T02 << 1463120780.26192689 Atomic (3952.45710s) stopped
T02 >> 1463120780.26207995 Communicate (3030.89358s) started
T02 << 1463120790.94535804 Communicate (3041.57686s) stopped
T02 << 1463120790.94540000 Hamiltonian (20069.49228s) stopped
T02 >> 1463120790.94542789 LCAO eigensolver (33215.18854s) started
T02 >> 1463120790.94544196 Potential matrix (699.13534s) started
T02 << 1463120792.36871409 Potential matrix (700.55862s) stopped
T02 >> 1463120792.36881399 DistributedAtomicCorrection (384.55365s) started
T02 << 1463120793.24171400 DistributedAtomicCorrection (385.42655s) stopped
T02 >> 1463120793.24185705 Distribute overlap matrix (3448.21378s) started
T02 >> 1463120793.24188304 blocked summation (2588.11229s) started
T02 << 1463120799.94414496 blocked summation (2594.81455s) stopped
T02 >> 1463120799.95305300 Scalapack redistribute (855.42082s) started
T02 << 1463120800.64028907 Scalapack redistribute (856.10805s) stopped
T02 << 1463120800.64038801 Distribute overlap matrix (3455.61231s) stopped
T02 >> 1463120800.64476490 Blacs Orbital Layouts (27325.13687s) started
T02 >> 1463120800.65314388 General diagonalize (27172.62483s) started
T02 << 1463120860.15418601 General diagonalize (27232.12587s) stopped
T02 >> 1463120860.15423203 Redistribute coefs (2.35319s) started
T02 << 1463120860.15948296 Redistribute coefs (2.35844s) stopped
T02 >> 1463120860.15952206 Send coefs to domains (145.95455s) started
T02 << 1463120860.26417494 Send coefs to domains (146.05921s) stopped
T02 << 1463120860.26462603 Blacs Orbital Layouts (27384.75673s) stopped
T02 >> 1463120860.26466393 Calculate projections (1355.79990s) started
T02 << 1463120863.13454390 Calculate projections (1358.66978s) stopped
T02 << 1463120863.13477302 LCAO eigensolver (33287.37789s) stopped
T02 >> 1463120864.18787789 Density (7431.21426s) started
T02 >> 1463120864.18789291 Pseudo density (6138.74735s) started
T02 >> 1463120864.19057798 Calculate density matrix (5604.11305s) started
T02 << 1463120878.48090506 Calculate density matrix (5618.40338s) stopped
T02 >> 1463120878.48096204 Construct density (526.69100s) started
T02 << 1463120879.81559396 Construct density (528.02563s) stopped
T02 >> 1463120879.83176494 Symmetrize density (0.03252s) started
T02 << 1463120879.83182096 Symmetrize density (0.03258s) stopped
T02 << 1463120879.83408499 Pseudo density (6154.39354s) stopped
T02 >> 1463120879.83414006 Atomic density matrices (1132.42470s) started
T02 << 1463120882.78698492 Atomic density matrices (1135.37754s) stopped
T02 >> 1463120882.78703308 Multipole moments (4.94924s) started
T02 << 1463120882.80204296 Multipole moments (4.96425s) stopped
T02 >> 1463120882.80206704 Normalize (2.50970s) started
T02 << 1463120882.80943799 Normalize (2.51708s) stopped
T02 >> 1463120882.80949092 Mix (152.55139s) started
T02 << 1463120883.27841401 Mix (153.02031s) stopped
T02 << 1463120883.27847099 Density (7450.30485s) stopped
T02 >> 1463120883.27850008 Hamiltonian (20069.49229s) started
T02 >> 1463120883.27851701 vbar (9.47570s) started
T02 << 1463120883.30767989 vbar (9.50486s) stopped
T02 >> 1463120883.30780602 XC 3D grid (10918.72713s) started
T02 >> 1463120883.77773690 van der Waals (10563.30204s) started
T02 >> 1463120883.88317704 semilocal (2124.64646s) started
T02 << 1463120889.29066110 semilocal (2130.05395s) stopped
T02 >> 1463120889.36163306 redistribute (1077.81545s) started
T02 << 1463120890.35159397 redistribute (1078.80541s) stopped
T02 >> 1463120890.35170603 libvdwxc nonlocal (7291.24089s) started
T02 << 1463120909.21813893 libvdwxc nonlocal (7310.10732s) stopped
T02 >> 1463120909.21821690 redistribute (1078.80545s) started
T02 << 1463120911.18249798 redistribute (1080.76973s) stopped
T02 << 1463120911.18358397 van der Waals (10590.70789s) stopped
T02 << 1463120911.60514402 XC 3D grid (10947.02447s) stopped
T02 >> 1463120911.60518694 Poisson (1997.65641s) started
T02 << 1463120916.04372311 Poisson (2002.09494s) stopped
T02 >> 1463120916.04383397 Hartree integrate/restrict (149.48528s) started
T02 << 1463120916.07911801 Hartree integrate/restrict (149.52057s) stopped
T02 >> 1463120916.07920408 Hartree integrate/restrict (149.52063s) started
T02 << 1463120916.43302894 Hartree integrate/restrict (149.87445s) stopped
T02 >> 1463120916.43310189 Atomic (3952.45713s) started
T02 >> 1463120916.43583798 XC Correction (0.01449s) started
T02 << 1463120916.43585706 XC Correction (0.01451s) stopped
T02 << 1463120928.81896996 Atomic (3964.84300s) stopped
T02 >> 1463120928.81909108 Communicate (3041.57689s) started
T02 << 1463120939.40677309 Communicate (3052.16457s) stopped
T02 << 1463120939.40680599 Hamiltonian (20125.62060s) stopped
T02 >> 1463120939.40682912 LCAO eigensolver (33287.37791s) started
T02 >> 1463120939.40684199 Potential matrix (700.55867s) started
T02 << 1463120940.82854390 Potential matrix (701.98037s) stopped
T02 >> 1463120940.82861209 DistributedAtomicCorrection (385.42659s) started
T02 << 1463120941.68075609 DistributedAtomicCorrection (386.27874s) stopped
T02 >> 1463120941.68086791 Distribute overlap matrix (3455.61232s) started
T02 >> 1463120941.68089104 blocked summation (2594.81459s) started
T02 << 1463120948.33759809 blocked summation (2601.47129s) stopped
T02 >> 1463120948.34705305 Scalapack redistribute (856.10811s) started
T02 << 1463120949.22266197 Scalapack redistribute (856.98372s) stopped
T02 << 1463120949.22273302 Distribute overlap matrix (3463.15419s) stopped
T02 >> 1463120949.22717094 Blacs Orbital Layouts (27384.75675s) started
T02 >> 1463120949.23568010 General diagonalize (27232.12591s) started
T02 << 1463121006.49561691 General diagonalize (27289.38584s) stopped
T02 >> 1463121006.49566102 Redistribute coefs (2.35847s) started
T02 << 1463121006.50032592 Redistribute coefs (2.36314s) stopped
T02 >> 1463121006.50036597 Send coefs to domains (146.05924s) started
T02 << 1463121006.64874411 Send coefs to domains (146.20762s) stopped
T02 << 1463121006.64923406 Blacs Orbital Layouts (27442.17881s) stopped
T02 >> 1463121006.64927602 Calculate projections (1358.66983s) started
T02 << 1463121009.52031898 Calculate projections (1361.54087s) stopped
T02 << 1463121009.52049708 LCAO eigensolver (33357.49158s) stopped
T02 << 1463121010.59955692 SCF-cycle (61551.27755s) stopped
T02 >> 1463121015.59778905 Force calculation (7950.27996s) started
T02 >> 1463121015.59782910 LCAO forces (6414.74423s) started
T02 >> 1463121015.59816694 Initial (0.00211s) started
T02 << 1463121015.59817791 Initial (0.00212s) stopped
T02 >> 1463121015.60534096 Get density matrix (3421.56593s) started
T02 << 1463121025.78537798 Get density matrix (3431.74597s) stopped
T02 >> 1463121025.78545904 Potential (896.17552s) started
T02 << 1463121035.56700706 Potential (905.95707s) stopped
T02 >> 1463121035.56707597 Get density matrix (3431.74603s) started
T02 << 1463121064.79147410 Get density matrix (3460.97043s) stopped
T02 >> 1463121064.79155898 Prepare TCI loop (244.22958s) started
T02 >> 1463121064.79223800 Get neighbors (199.86145s) started
T02 << 1463121066.86981201 Get neighbors (201.93903s) stopped
T02 >> 1463121066.87021899 broadcast dH (44.25996s) started
T02 << 1463121067.71420288 broadcast dH (45.10394s) stopped
T02 << 1463121067.71424699 Prepare TCI loop (247.15226s) stopped
T02 >> 1463121067.71426606 Not so complicated loop (594.12682s) started
T02 << 1463121073.99669790 Not so complicated loop (600.40925s) stopped
T02 >> 1463121074.12131190 Complicated loop (1244.41220s) started
T02 << 1463121087.40017200 Complicated loop (1257.69107s) stopped
T02 >> 1463121087.41243410 Wait for sum (0.01009s) started
T02 << 1463121087.41252494 Wait for sum (0.01018s) stopped
T02 << 1463121087.41254091 LCAO forces (6486.55895s) stopped
T02 << 1463121104.81365490 Force calculation (8039.49583s) stopped
T02 >> 1463121104.83215904 Initialization (13047.89682s) started
T02 << 1463121104.83234096 Initialization (13047.89701s) stopped
T02 >> 1463121104.83258390 Initialization (13047.89702s) started
T02 << 1463121104.83272600 Initialization (13047.89717s) stopped
T02 >> 1463121104.83286095 Initialization (13047.89718s) started
T02 << 1463121104.83299398 Initialization (13047.89731s) stopped
T02 >> 1463121125.21679711 Initialization (13047.89733s) started
T02 >> 1463121125.30921698 Basic WFS set positions (12.72050s) started
T02 >> 1463121125.30924201 Redistribute (0.03360s) started
T02 << 1463121125.30937910 Redistribute (0.03374s) stopped
T02 << 1463121125.47814107 Basic WFS set positions (12.88943s) stopped
T02 >> 1463121125.47819209 Basis functions set positions (207.67609s) started
T02 << 1463121127.84237504 Basis functions set positions (210.04027s) stopped
T02 >> 1463121127.84663892 TCI: Calculate S, T, P (1937.24065s) started
T02 << 1463121150.34308696 TCI: Calculate S, T, P (1959.73710s) stopped
T02 >> 1463121150.34320211 blocked summation (3588.60986s) started
T02 << 1463121200.07970905 blocked summation (3638.34636s) stopped
T02 >> 1463121200.08858109 Scalapack redistribute (478.56573s) started
T02 << 1463121205.39662910 Scalapack redistribute (483.87378s) stopped
T02 >> 1463121205.39764190 blocked summation (3638.34640s) started
T02 << 1463121206.47926211 blocked summation (3639.42802s) stopped
T02 >> 1463121206.48879600 Scalapack redistribute (483.87384s) started
T02 << 1463121206.76048398 Scalapack redistribute (484.14553s) stopped
T02 >> 1463121206.76272202 Redistribute (0.13692s) started
T02 << 1463121206.76350498 Redistribute (0.13770s) stopped
T02 >> 1463121208.51861310 Redistribute (0.13772s) started
T02 << 1463121208.51922393 Redistribute (0.13833s) stopped
T02 >> 1463121208.53287101 LCAO WFS Initialize (6636.27667s) started
T02 >> 1463121208.53293705 Density initialize from wavefunctions (1334.55758s) started
T02 >> 1463121208.53923106 Calculate density matrix (916.02200s) started
T02 << 1463121218.44585609 Calculate density matrix (925.92863s) stopped
T02 >> 1463121218.44594407 Construct density (123.21068s) started
T02 << 1463121219.77854800 Construct density (124.54328s) stopped
T02 >> 1463121219.79451299 Symmetrize density (0.00753s) started
T02 << 1463121219.79456997 Symmetrize density (0.00759s) stopped
T02 << 1463121223.02166510 Density initialize from wavefunctions (1349.04630s) stopped
T02 >> 1463121223.02189898 Hamiltonian (5300.71202s) started
T02 >> 1463121223.02191710 vbar (2.22816s) started
T02 << 1463121223.03807998 vbar (2.24432s) stopped
T02 >> 1463121223.03817892 XC 3D grid (2580.67528s) started
T02 >> 1463121223.62763095 van der Waals (2497.11035s) started
T02 >> 1463121223.73437810 semilocal (507.29416s) started
T02 << 1463121229.19878197 semilocal (512.75857s) stopped
T02 >> 1463121229.26612091 redistribute (248.50548s) started
T02 << 1463121230.19213104 redistribute (249.43149s) stopped
T02 >> 1463121230.19217396 libvdwxc nonlocal (1724.89426s) started
T02 << 1463121248.77986908 libvdwxc nonlocal (1743.48196s) stopped
T02 >> 1463121248.77993894 redistribute (249.43152s) started
T02 << 1463121250.76660204 redistribute (251.41818s) stopped
T02 << 1463121250.76805997 van der Waals (2524.25078s) stopped
T02 << 1463121251.18587089 XC 3D grid (2608.82297s) stopped
T02 >> 1463121251.18591905 Poisson (949.34969s) started
T02 << 1463121262.70010209 Poisson (960.86387s) stopped
T02 >> 1463121262.70022011 Hartree integrate/restrict (35.58744s) started
T02 << 1463121262.73977900 Hartree integrate/restrict (35.62700s) stopped
T02 >> 1463121262.73992705 Hartree integrate/restrict (35.62710s) started
T02 << 1463121263.09527397 Hartree integrate/restrict (35.98245s) stopped
T02 >> 1463121263.09535909 Atomic (993.78014s) started
T02 >> 1463121263.09887791 XC Correction (0.00361s) started
T02 << 1463121263.09890008 XC Correction (0.00363s) stopped
T02 << 1463121275.93210506 Atomic (1006.61689s) stopped
T02 >> 1463121275.93229389 Communicate (739.03470s) started
T02 << 1463121286.88077998 Communicate (749.98318s) stopped
T02 << 1463121286.88081098 Hamiltonian (5364.57093s) stopped
T02 << 1463121286.88082409 LCAO WFS Initialize (6714.62462s) stopped
T02 << 1463121286.89313197 Initialization (13209.57367s) stopped
T02 >> 1463121286.92108607 SCF-cycle (61551.27757s) started
T02 >> 1463121286.92114091 LCAO eigensolver (33357.49159s) started
T02 >> 1463121286.92115498 Potential matrix (701.98041s) started
T02 << 1463121288.34792304 Potential matrix (703.40718s) stopped
T02 >> 1463121288.34799290 DistributedAtomicCorrection (386.27877s) started
T02 << 1463121289.19712996 DistributedAtomicCorrection (387.12791s) stopped
T02 >> 1463121289.19717503 Distribute overlap matrix (3463.15420s) started
T02 >> 1463121289.19722605 blocked summation (2601.47133s) started
T02 << 1463121295.40809107 blocked summation (2607.68219s) stopped
T02 >> 1463121295.41855097 Scalapack redistribute (856.98376s) started
T02 << 1463121296.76687288 Scalapack redistribute (858.33208s) stopped
T02 << 1463121296.76692009 Distribute overlap matrix (3470.72394s) stopped
T02 >> 1463121296.77177191 Blacs Orbital Layouts (27442.17883s) started
T02 >> 1463121296.77981210 General diagonalize (27289.38588s) started
T02 << 1463121350.89750504 General diagonalize (27343.50357s) stopped
T02 >> 1463121350.89755702 Redistribute coefs (2.36317s) started
T02 << 1463121350.90331411 Redistribute coefs (2.36893s) stopped
T02 >> 1463121350.90336108 Send coefs to domains (146.20769s) started
T02 << 1463121351.00556707 Send coefs to domains (146.30990s) stopped
T02 << 1463121351.00584793 Blacs Orbital Layouts (27496.41291s) stopped
T02 >> 1463121351.00588012 Calculate projections (1361.54092s) started
T02 << 1463121353.87155199 Calculate projections (1364.40659s) stopped
T02 << 1463121353.87197995 LCAO eigensolver (33424.44243s) stopped
T02 >> 1463121354.94524908 Density (7450.30487s) started
T02 >> 1463121354.94526505 Pseudo density (6154.39359s) started
T02 >> 1463121354.94765711 Calculate density matrix (5618.40342s) started
T02 << 1463121369.29026008 Calculate density matrix (5632.74602s) stopped
T02 >> 1463121369.29034591 Construct density (528.02568s) started
T02 << 1463121370.62508798 Construct density (529.36042s) stopped
T02 >> 1463121370.64182711 Symmetrize density (0.03259s) started
T02 << 1463121370.64189601 Symmetrize density (0.03266s) stopped
T02 << 1463121370.64421797 Pseudo density (6170.09254s) stopped
T02 >> 1463121370.64428401 Atomic density matrices (1135.37757s) started
T02 << 1463121373.57608700 Atomic density matrices (1138.30937s) stopped
T02 >> 1463121373.57614207 Multipole moments (4.96427s) started
T02 << 1463121373.59139609 Multipole moments (4.97953s) stopped
T02 >> 1463121373.59141994 Normalize (2.51711s) started
T02 << 1463121373.59748197 Normalize (2.52318s) stopped
T02 >> 1463121373.59752703 Mix (153.02037s) started
T02 << 1463121373.96646190 Mix (153.38931s) stopped
T02 << 1463121373.96652889 Density (7469.32615s) stopped
T02 >> 1463121373.96655893 Hamiltonian (20125.62061s) started
T02 >> 1463121373.96657395 vbar (9.50493s) started
T02 << 1463121373.99033403 vbar (9.52869s) stopped
T02 >> 1463121373.99043012 XC 3D grid (10947.02450s) started
T02 >> 1463121374.46327090 van der Waals (10590.70793s) started
T02 >> 1463121374.57229090 semilocal (2130.05407s) started
T02 << 1463121379.92685890 semilocal (2135.40864s) stopped
T02 >> 1463121379.99529290 redistribute (1080.76978s) started
T02 << 1463121381.00887609 redistribute (1081.78336s) stopped
T02 >> 1463121381.00892591 libvdwxc nonlocal (7310.10738s) started
T02 << 1463121399.75922489 libvdwxc nonlocal (7328.85768s) stopped
T02 >> 1463121399.75927591 redistribute (1081.78340s) started
T02 << 1463121401.32637691 redistribute (1083.35050s) stopped
T02 << 1463121401.32856202 van der Waals (10617.57322s) stopped
T02 << 1463121401.74924111 XC 3D grid (10974.78331s) stopped
T02 >> 1463121401.74929190 Poisson (2002.09503s) started
T02 << 1463121407.79185390 Poisson (2008.13759s) stopped
T02 >> 1463121407.79192090 Hartree integrate/restrict (149.87448s) started
T02 << 1463121407.83143806 Hartree integrate/restrict (149.91400s) stopped
T02 >> 1463121407.83148789 Hartree integrate/restrict (149.91403s) started
T02 << 1463121408.17727304 Hartree integrate/restrict (150.25982s) stopped
T02 >> 1463121408.17740393 Atomic (3964.84302s) started
T02 >> 1463121408.18062091 XC Correction (0.01452s) started
T02 << 1463121408.18063998 XC Correction (0.01454s) stopped
T02 << 1463121421.01535392 Atomic (3977.68097s) stopped
T02 >> 1463121421.01548600 Communicate (3052.16459s) started
T02 << 1463121431.98609996 Communicate (3063.13520s) stopped
T02 << 1463121431.98613906 Hamiltonian (20183.64019s) stopped
T02 >> 1463121431.98616409 LCAO eigensolver (33424.44245s) started
T02 >> 1463121431.98617697 Potential matrix (703.40722s) started
T02 << 1463121433.41553807 Potential matrix (704.83658s) stopped
T02 >> 1463121433.41560698 DistributedAtomicCorrection (387.12795s) started
T02 << 1463121434.26022410 DistributedAtomicCorrection (387.97257s) stopped
T02 >> 1463121434.26033711 Distribute overlap matrix (3470.72395s) started
T02 >> 1463121434.26036096 blocked summation (2607.68223s) started
T02 << 1463121440.44349408 blocked summation (2613.86536s) stopped
T02 >> 1463121440.45304608 Scalapack redistribute (858.33211s) started
T02 << 1463121441.80953693 Scalapack redistribute (859.68860s) stopped
T02 << 1463121441.80961490 Distribute overlap matrix (3478.27323s) stopped
T02 >> 1463121441.81362009 Blacs Orbital Layouts (27496.41293s) started
T02 >> 1463121441.82148194 General diagonalize (27343.50361s) started
T02 << 1463121498.22552609 General diagonalize (27399.90766s) stopped
T02 >> 1463121498.22556901 Redistribute coefs (2.36896s) started
T02 << 1463121498.23027110 Redistribute coefs (2.37367s) stopped
T02 >> 1463121498.23030996 Send coefs to domains (146.30995s) started
T02 << 1463121498.51917911 Send coefs to domains (146.59881s) stopped
T02 << 1463121498.51946306 Blacs Orbital Layouts (27553.11877s) stopped
T02 >> 1463121498.51951289 Calculate projections (1364.40665s) started
T02 << 1463121501.38071299 Calculate projections (1367.26785s) stopped
T02 << 1463121501.38105392 LCAO eigensolver (33493.83734s) stopped
T02 >> 1463121502.46765804 Density (7469.32616s) started
T02 >> 1463121502.46767402 Pseudo density (6170.09259s) started
T02 >> 1463121502.46986389 Calculate density matrix (5632.74608s) started
T02 << 1463121517.45740509 Calculate density matrix (5647.73362s) stopped
T02 >> 1463121517.45750809 Construct density (529.36048s) started
T02 << 1463121518.78205490 Construct density (530.68503s) stopped
T02 >> 1463121518.79610991 Symmetrize density (0.03268s) started
T02 << 1463121518.79616499 Symmetrize density (0.03274s) stopped
T02 << 1463121518.79809904 Pseudo density (6186.42302s) stopped
T02 >> 1463121518.79815412 Atomic density matrices (1138.30940s) started
T02 << 1463121521.75758004 Atomic density matrices (1141.26883s) stopped
T02 >> 1463121521.75763297 Multipole moments (4.97954s) started
T02 << 1463121521.77637911 Multipole moments (4.99829s) stopped
T02 >> 1463121521.77640295 Normalize (2.52321s) started
T02 << 1463121521.78218007 Normalize (2.52899s) stopped
T02 >> 1463121521.78222799 Mix (153.38937s) started
T02 << 1463121522.13152003 Mix (153.73866s) stopped
T02 << 1463121522.13157892 Density (7488.99008s) stopped
T02 >> 1463121522.13160491 Hamiltonian (20183.64020s) started
T02 >> 1463121522.13162494 vbar (9.52873s) started
T02 << 1463121522.15087700 vbar (9.54799s) stopped
T02 >> 1463121522.15099001 XC 3D grid (10974.78335s) started
T02 >> 1463121522.65559912 van der Waals (10617.57329s) started
T02 >> 1463121522.75902510 semilocal (2135.40876s) started
T02 << 1463121528.21824908 semilocal (2140.86799s) stopped
T02 >> 1463121528.28739309 redistribute (1083.35056s) started
T02 << 1463121529.23056602 redistribute (1084.29373s) stopped
T02 >> 1463121529.23068190 libvdwxc nonlocal (7328.85771s) started
T02 << 1463121547.54869604 libvdwxc nonlocal (7347.17573s) stopped
T02 >> 1463121547.54876804 redistribute (1084.29376s) started
T02 << 1463121549.44501996 redistribute (1086.19001s) stopped
T02 << 1463121549.44666100 van der Waals (10644.36435s) stopped
T02 << 1463121549.86609411 XC 3D grid (11002.49845s) stopped
T02 >> 1463121549.86613607 Poisson (2008.13764s) started
T02 << 1463121557.30943108 Poisson (2015.58094s) stopped
T02 >> 1463121557.30949092 Hartree integrate/restrict (150.25988s) started
T02 << 1463121557.34792304 Hartree integrate/restrict (150.29831s) stopped
T02 >> 1463121557.34798288 Hartree integrate/restrict (150.29835s) started
T02 << 1463121557.73746705 Hartree integrate/restrict (150.68784s) stopped
T02 >> 1463121557.73760009 Atomic (3977.68099s) started
T02 >> 1463121557.74090910 XC Correction (0.01455s) started
T02 << 1463121557.74092793 XC Correction (0.01457s) stopped
T02 << 1463121570.56348610 Atomic (3990.50688s) stopped
T02 >> 1463121570.56360602 Communicate (3063.13523s) started
T02 << 1463121581.63054895 Communicate (3074.20217s) stopped
T02 << 1463121581.63058710 Hamiltonian (20243.13919s) stopped
T02 >> 1463121581.63061500 LCAO eigensolver (33493.83736s) started
T02 >> 1463121581.63062811 Potential matrix (704.83662s) started
T02 << 1463121583.06775498 Potential matrix (706.27375s) stopped
T02 >> 1463121583.06782603 DistributedAtomicCorrection (387.97260s) started
T02 << 1463121583.91998410 DistributedAtomicCorrection (388.82476s) stopped
T02 >> 1463121583.92009306 Distribute overlap matrix (3478.27325s) started
T02 >> 1463121583.92011690 blocked summation (2613.86539s) started
T02 << 1463121590.15583110 blocked summation (2620.10110s) stopped
T02 >> 1463121590.16527891 Scalapack redistribute (859.68864s) started
T02 << 1463121591.41825891 Scalapack redistribute (860.94162s) stopped
T02 << 1463121591.41836500 Distribute overlap matrix (3485.77152s) stopped
T02 >> 1463121591.42236209 Blacs Orbital Layouts (27553.11879s) started
T02 >> 1463121591.43007994 General diagonalize (27399.90769s) started
T02 << 1463121651.07146406 General diagonalize (27459.54907s) stopped
T02 >> 1463121651.07150698 Redistribute coefs (2.37370s) started
T02 << 1463121651.07611895 Redistribute coefs (2.37831s) stopped
T02 >> 1463121651.07615995 Send coefs to domains (146.59889s) started
T02 << 1463121651.39228702 Send coefs to domains (146.91502s) stopped
T02 << 1463121651.39259601 Blacs Orbital Layouts (27613.08903s) stopped
T02 >> 1463121651.39264607 Calculate projections (1367.26790s) started
T02 << 1463121654.25694203 Calculate projections (1370.13219s) stopped
T02 << 1463121654.25728393 LCAO eigensolver (33566.46403s) stopped
T02 >> 1463121655.33560610 Density (7488.99010s) started
T02 >> 1463121655.33562589 Pseudo density (6186.42306s) started
T02 >> 1463121655.33740306 Calculate density matrix (5647.73370s) started
T02 << 1463121669.60723305 Calculate density matrix (5662.00353s) stopped
T02 >> 1463121669.60734296 Construct density (530.68508s) started
T02 << 1463121670.93715596 Construct density (532.01489s) stopped
T02 >> 1463121670.95158100 Symmetrize density (0.03275s) started
T02 << 1463121670.95164108 Symmetrize density (0.03281s) stopped
T02 << 1463121670.95359302 Pseudo density (6202.04103s) stopped
T02 >> 1463121670.95365095 Atomic density matrices (1141.26885s) started
T02 << 1463121673.90249801 Atomic density matrices (1144.21770s) stopped
T02 >> 1463121673.90254688 Multipole moments (4.99831s) started
T02 << 1463121673.92136598 Multipole moments (5.01712s) stopped
T02 >> 1463121673.92139006 Normalize (2.52902s) started
T02 << 1463121673.92719197 Normalize (2.53482s) stopped
T02 >> 1463121673.92723989 Mix (153.73872s) started
T02 << 1463121674.31765389 Mix (154.12913s) stopped
T02 << 1463121674.31773400 Density (7507.97223s) stopped
T02 >> 1463121674.31776810 Hamiltonian (20243.13920s) started
T02 >> 1463121674.31778407 vbar (9.54805s) started
T02 << 1463121674.34225893 vbar (9.57252s) stopped
T02 >> 1463121674.34239006 XC 3D grid (11002.49849s) started
T02 >> 1463121674.81318903 van der Waals (10644.36441s) started
T02 >> 1463121674.91820002 semilocal (2140.86809s) started
T02 << 1463121680.41065598 semilocal (2146.36054s) stopped
T02 >> 1463121680.47863412 redistribute (1086.19007s) started
T02 << 1463121681.36573291 redistribute (1087.07717s) stopped
T02 >> 1463121681.36585093 libvdwxc nonlocal (7347.17578s) started
T02 << 1463121699.86348796 libvdwxc nonlocal (7365.67341s) stopped
T02 >> 1463121699.86355591 redistribute (1087.07720s) started
T02 << 1463121701.62942100 redistribute (1088.84307s) stopped
T02 << 1463121701.63149095 van der Waals (10671.18271s) stopped
T02 << 1463121702.04494905 XC 3D grid (11030.20104s) stopped
T02 >> 1463121702.04499006 Poisson (2015.58098s) started
T02 << 1463121708.05062890 Poisson (2021.58662s) stopped
T02 >> 1463121708.05068398 Hartree integrate/restrict (150.68791s) started
T02 << 1463121708.08944011 Hartree integrate/restrict (150.72666s) stopped
T02 >> 1463121708.08951592 Hartree integrate/restrict (150.72671s) started
T02 << 1463121708.41920996 Hartree integrate/restrict (151.05641s) stopped
T02 >> 1463121708.41932702 Atomic (3990.50690s) started
T02 >> 1463121708.42230606 XC Correction (0.01459s) started
T02 << 1463121708.42232609 XC Correction (0.01461s) stopped
T02 << 1463121721.04572701 Atomic (4003.13330s) stopped
T02 >> 1463121721.04585195 Communicate (3074.20220s) started
T02 << 1463121732.09771204 Communicate (3085.25406s) stopped
T02 << 1463121732.09774590 Hamiltonian (20300.91918s) stopped
T02 >> 1463121732.09776998 LCAO eigensolver (33566.46405s) started
T02 >> 1463121732.09778309 Potential matrix (706.27379s) started
T02 << 1463121733.53264999 Potential matrix (707.70866s) stopped
T02 >> 1463121733.53271890 DistributedAtomicCorrection (388.82480s) started
T02 << 1463121734.38589191 DistributedAtomicCorrection (389.67797s) stopped
T02 >> 1463121734.38600612 Distribute overlap matrix (3485.77153s) started
T02 >> 1463121734.38602901 blocked summation (2620.10114s) started
T02 << 1463121740.62602401 blocked summation (2626.34113s) stopped
T02 >> 1463121740.63574004 Scalapack redistribute (860.94168s) started
T02 << 1463121741.87719893 Scalapack redistribute (862.18314s) stopped
T02 << 1463121741.87728190 Distribute overlap matrix (3493.26281s) stopped
T02 >> 1463121741.88130593 Blacs Orbital Layouts (27613.08905s) started
T02 >> 1463121741.88917494 General diagonalize (27459.54911s) started
T02 << 1463121797.23838091 General diagonalize (27514.89832s) stopped
T02 >> 1463121797.23842406 Redistribute coefs (2.37834s) started
T02 << 1463121797.24299788 Redistribute coefs (2.38291s) stopped
T02 >> 1463121797.24303699 Send coefs to domains (146.91509s) started
T02 << 1463121797.35339189 Send coefs to domains (147.02545s) stopped
T02 << 1463121797.35358310 Blacs Orbital Layouts (27668.56133s) stopped
T02 >> 1463121797.35362506 Calculate projections (1370.13225s) started
T02 << 1463121800.22492409 Calculate projections (1373.00355s) stopped
T02 << 1463121800.22526598 LCAO eigensolver (33634.59154s) stopped
T02 >> 1463121801.28714705 Density (7507.97224s) started
T02 >> 1463121801.28716111 Pseudo density (6202.04107s) started
T02 >> 1463121801.28901291 Calculate density matrix (5662.00361s) started
T02 << 1463121815.56606889 Calculate density matrix (5676.28066s) stopped
T02 >> 1463121815.56612492 Construct density (532.01494s) started
T02 << 1463121816.90047097 Construct density (533.34929s) stopped
T02 >> 1463121816.91511106 Symmetrize density (0.03283s) started
T02 << 1463121816.91516709 Symmetrize density (0.03289s) stopped
T02 << 1463121816.91712308 Pseudo density (6217.67104s) stopped
T02 >> 1463121816.91717792 Atomic density matrices (1144.21772s) started
T02 << 1463121819.84937501 Atomic density matrices (1147.14992s) stopped
T02 >> 1463121819.84942508 Multipole moments (5.01714s) started
T02 << 1463121819.86472797 Multipole moments (5.03244s) stopped
T02 >> 1463121819.86475205 Normalize (2.53485s) started
T02 << 1463121819.87061095 Normalize (2.54071s) stopped
T02 >> 1463121819.87065792 Mix (154.12921s) started
T02 << 1463121820.23893905 Mix (154.49749s) stopped
T02 << 1463121820.23897409 Density (7526.92407s) stopped
T02 >> 1463121820.23900008 Hamiltonian (20300.91919s) started
T02 >> 1463121820.23901510 vbar (9.57260s) started
T02 << 1463121820.26127696 vbar (9.59486s) stopped
T02 >> 1463121820.26137900 XC 3D grid (11030.20108s) started
T02 >> 1463121820.78076410 van der Waals (10671.18279s) started
T02 >> 1463121820.88517809 semilocal (2146.36062s) started
T02 << 1463121826.23471808 semilocal (2151.71016s) stopped
T02 >> 1463121826.30560493 redistribute (1088.84314s) started
T02 << 1463121827.34358501 redistribute (1089.88112s) stopped
T02 >> 1463121827.34369612 libvdwxc nonlocal (7365.67346s) started
T02 << 1463121845.54397702 libvdwxc nonlocal (7383.87374s) stopped
T02 >> 1463121845.54405093 redistribute (1089.88116s) started
T02 << 1463121847.47448111 redistribute (1091.81159s) stopped
T02 << 1463121847.47626090 van der Waals (10697.87828s) stopped
T02 << 1463121847.89417291 XC 3D grid (11057.83387s) stopped
T02 >> 1463121847.89421701 Poisson (2021.58666s) started
T02 << 1463121852.31227803 Poisson (2026.00472s) stopped
T02 >> 1463121852.31232905 Hartree integrate/restrict (151.05647s) started
T02 << 1463121852.34835792 Hartree integrate/restrict (151.09250s) stopped
T02 >> 1463121852.34841990 Hartree integrate/restrict (151.09253s) started
T02 << 1463121852.68371391 Hartree integrate/restrict (151.42783s) stopped
T02 >> 1463121852.68378901 Atomic (4003.13333s) started
T02 >> 1463121852.68655610 XC Correction (0.01462s) started
T02 << 1463121852.68657994 XC Correction (0.01464s) stopped
T02 << 1463121864.84597898 Atomic (4015.29552s) stopped
T02 >> 1463121864.84610510 Communicate (3085.25408s) started
T02 << 1463121875.71368098 Communicate (3096.12166s) stopped
T02 << 1463121875.71371698 Hamiltonian (20356.39390s) stopped
T02 >> 1463121875.71374202 LCAO eigensolver (33634.59156s) started
T02 >> 1463121875.71375489 Potential matrix (707.70870s) started
T02 << 1463121877.14741111 Potential matrix (709.14235s) stopped
T02 >> 1463121877.14748096 DistributedAtomicCorrection (389.67800s) started
T02 << 1463121878.01111388 DistributedAtomicCorrection (390.54164s) stopped
T02 >> 1463121878.01122808 Distribute overlap matrix (3493.26282s) started
T02 >> 1463121878.01125193 blocked summation (2626.34119s) started
T02 << 1463121884.27397799 blocked summation (2632.60391s) stopped
T02 >> 1463121884.28301597 Scalapack redistribute (862.18319s) started
T02 << 1463121885.55058002 Scalapack redistribute (863.45076s) stopped
T02 << 1463121885.55066800 Distribute overlap matrix (3500.80226s) stopped
T02 >> 1463121885.55481911 Blacs Orbital Layouts (27668.56135s) started
T02 >> 1463121885.56262207 General diagonalize (27514.89835s) started
T02 << 1463121939.39368010 General diagonalize (27568.72941s) stopped
T02 >> 1463121939.39372396 Redistribute coefs (2.38294s) started
T02 << 1463121939.39819503 Redistribute coefs (2.38742s) stopped
T02 >> 1463121939.39823508 Send coefs to domains (147.02549s) started
T02 << 1463121939.53442502 Send coefs to domains (147.16168s) stopped
T02 << 1463121939.53470707 Blacs Orbital Layouts (27722.54123s) stopped
T02 >> 1463121939.53475595 Calculate projections (1373.00360s) started
T02 << 1463121942.39907098 Calculate projections (1375.86791s) stopped
T02 << 1463121942.39938593 LCAO eigensolver (33701.27721s) stopped
T02 >> 1463121943.48229003 Density (7526.92408s) started
T02 >> 1463121943.48230600 Pseudo density (6217.67108s) started
T02 >> 1463121943.48426199 Calculate density matrix (5676.28070s) started
T02 << 1463121958.00167298 Calculate density matrix (5690.79811s) stopped
T02 >> 1463121958.00173593 Construct density (533.34934s) started
T02 << 1463121959.33221889 Construct density (534.67982s) stopped
T02 >> 1463121959.34618211 Symmetrize density (0.03291s) started
T02 << 1463121959.34624100 Symmetrize density (0.03296s) stopped
T02 << 1463121959.34820795 Pseudo density (6233.53698s) stopped
T02 >> 1463121959.34826398 Atomic density matrices (1147.14995s) started
T02 << 1463121962.17466307 Atomic density matrices (1149.97635s) stopped
T02 >> 1463121962.17471194 Multipole moments (5.03246s) started
T02 << 1463121962.19035101 Multipole moments (5.04810s) stopped
T02 >> 1463121962.19037604 Normalize (2.54075s) started
T02 << 1463121962.19612408 Normalize (2.54650s) stopped
T02 >> 1463121962.19617701 Mix (154.49753s) started
T02 << 1463121962.64161301 Mix (154.94296s) stopped
T02 << 1463121962.64165998 Density (7546.08345s) stopped
T02 >> 1463121962.64168596 Hamiltonian (20356.39392s) started
T02 >> 1463121962.64169908 vbar (9.59492s) started
T02 << 1463121962.66055489 vbar (9.61377s) stopped
T02 >> 1463121962.66066003 XC 3D grid (11057.83390s) started
T02 >> 1463121963.15264297 van der Waals (10697.87833s) started
T02 >> 1463121963.25284505 semilocal (2151.71022s) started
T02 << 1463121968.72943592 semilocal (2157.18681s) stopped
T02 >> 1463121968.80008888 redistribute (1091.81166s) started
T02 << 1463121969.74164104 redistribute (1092.75321s) stopped
T02 >> 1463121969.74174809 libvdwxc nonlocal (7383.87380s) started
T02 << 1463121987.78010392 libvdwxc nonlocal (7401.91215s) stopped
T02 >> 1463121987.78017211 redistribute (1092.75324s) started
T02 << 1463121989.72771096 redistribute (1094.70078s) stopped
T02 << 1463121989.72895908 van der Waals (10724.45465s) stopped
T02 << 1463121990.16316199 XC 3D grid (11085.33641s) stopped
T02 >> 1463121990.16322088 Poisson (2026.00476s) started
T02 << 1463121994.55159593 Poisson (2030.39313s) stopped
T02 >> 1463121994.55167007 Hartree integrate/restrict (151.42786s) started
T02 << 1463121994.59436393 Hartree integrate/restrict (151.47055s) stopped
T02 >> 1463121994.59444499 Hartree integrate/restrict (151.47061s) started
T02 << 1463121994.93740296 Hartree integrate/restrict (151.81357s) stopped
T02 >> 1463121994.93748999 Atomic (4015.29554s) started
T02 >> 1463121994.94081712 XC Correction (0.01466s) started
T02 << 1463121994.94083691 XC Correction (0.01468s) stopped
T02 << 1463122006.99016905 Atomic (4027.34822s) stopped
T02 >> 1463122006.99031496 Communicate (3096.12168s) started
T02 << 1463122017.36776400 Communicate (3106.49913s) stopped
T02 << 1463122017.36779690 Hamiltonian (20411.12003s) stopped
T02 >> 1463122017.36782098 LCAO eigensolver (33701.27723s) started
T02 >> 1463122017.36783409 Potential matrix (709.14239s) started
T02 << 1463122018.79970598 Potential matrix (710.57426s) stopped
T02 >> 1463122018.79979491 DistributedAtomicCorrection (390.54167s) started
T02 << 1463122019.69000292 DistributedAtomicCorrection (391.43188s) stopped
T02 >> 1463122019.69014597 Distribute overlap matrix (3500.80227s) started
T02 >> 1463122019.69017291 blocked summation (2632.60394s) started
T02 << 1463122025.88732696 blocked summation (2638.80110s) stopped
T02 >> 1463122025.89693403 Scalapack redistribute (863.45081s) started
T02 << 1463122027.19558501 Scalapack redistribute (864.74947s) stopped
T02 << 1463122027.19568706 Distribute overlap matrix (3508.30781s) stopped
T02 >> 1463122027.20005894 Blacs Orbital Layouts (27722.54125s) started
T02 >> 1463122027.20797706 General diagonalize (27568.72945s) started
T02 << 1463122086.46848011 General diagonalize (27627.98995s) stopped
T02 >> 1463122086.46852303 Redistribute coefs (2.38745s) started
T02 << 1463122086.47366309 Redistribute coefs (2.39259s) stopped
T02 >> 1463122086.47370291 Send coefs to domains (147.16171s) started
T02 << 1463122086.58688807 Send coefs to domains (147.27490s) stopped
T02 << 1463122086.58718204 Blacs Orbital Layouts (27781.92838s) stopped
T02 >> 1463122086.58721900 Calculate projections (1375.86796s) started
T02 << 1463122089.44701195 Calculate projections (1378.72775s) stopped
T02 << 1463122089.44721007 LCAO eigensolver (33773.35661s) stopped
T02 << 1463122090.53189993 SCF-cycle (62354.88838s) stopped
T02 >> 1463122095.25112391 Force calculation (8039.49586s) started
T02 >> 1463122095.25116301 LCAO forces (6486.55896s) started
T02 >> 1463122095.25149989 Initial (0.00213s) started
T02 << 1463122095.25151110 Initial (0.00214s) stopped
T02 >> 1463122095.25866699 Get density matrix (3460.97048s) started
T02 << 1463122104.45301509 Get density matrix (3470.16483s) stopped
T02 >> 1463122104.45307899 Potential (905.95712s) started
T02 << 1463122114.13357401 Potential (915.63762s) stopped
T02 >> 1463122114.13364005 Get density matrix (3470.16488s) started
T02 << 1463122142.22189212 Get density matrix (3498.25313s) stopped
T02 >> 1463122142.22197700 Prepare TCI loop (247.15228s) started
T02 >> 1463122142.22251296 Get neighbors (201.93908s) started
T02 << 1463122144.29112411 Get neighbors (204.00769s) stopped
T02 >> 1463122144.29212594 broadcast dH (45.10397s) started
T02 << 1463122145.10680604 broadcast dH (45.91865s) stopped
T02 << 1463122145.10685205 Prepare TCI loop (250.03715s) stopped
T02 >> 1463122145.10687089 Not so complicated loop (600.40929s) started
T02 << 1463122151.38667607 Not so complicated loop (606.68909s) stopped
T02 >> 1463122151.51057696 Complicated loop (1257.69110s) started
T02 << 1463122164.78380299 Complicated loop (1270.96433s) stopped
T02 >> 1463122164.79980302 Wait for sum (0.01020s) started
T02 << 1463122164.79989791 Wait for sum (0.01030s) stopped
T02 << 1463122164.79991293 LCAO forces (6556.10771s) stopped
T02 << 1463122182.32128692 Force calculation (8126.56602s) stopped
T02 >> 1463122182.33972597 Initialization (13209.57369s) started
T02 << 1463122182.33990097 Initialization (13209.57386s) stopped
T02 >> 1463122182.34027195 Initialization (13209.57388s) started
T02 << 1463122182.34040809 Initialization (13209.57401s) stopped
T02 >> 1463122182.34054089 Initialization (13209.57403s) started
T02 << 1463122182.34067893 Initialization (13209.57417s) stopped
T02 >> 1463122202.67229104 Initialization (13209.57419s) started
T02 >> 1463122202.80597711 Basic WFS set positions (12.88945s) started
T02 >> 1463122202.80600190 Redistribute (0.03376s) started
T02 << 1463122202.80613804 Redistribute (0.03389s) stopped
T02 << 1463122202.97718596 Basic WFS set positions (13.06066s) stopped
T02 >> 1463122202.97723103 Basis functions set positions (210.04030s) started
T02 << 1463122205.34714389 Basis functions set positions (212.41021s) stopped
T02 >> 1463122205.35087895 TCI: Calculate S, T, P (1959.73713s) started
T02 << 1463122228.47396898 TCI: Calculate S, T, P (1982.86022s) stopped
T02 >> 1463122228.47408509 blocked summation (3639.42805s) started
T02 << 1463122273.25210810 blocked summation (3684.20607s) stopped
T02 >> 1463122273.26221490 Scalapack redistribute (484.14556s) started
T02 << 1463122285.69121099 Scalapack redistribute (496.57456s) stopped
T02 >> 1463122285.69226503 blocked summation (3684.20611s) started
T02 << 1463122286.59399199 blocked summation (3685.10784s) stopped
T02 >> 1463122286.60275602 Scalapack redistribute (496.57462s) started
T02 << 1463122287.06463289 Scalapack redistribute (497.03649s) stopped
T02 >> 1463122287.06664705 Redistribute (0.13837s) started
T02 << 1463122287.06742811 Redistribute (0.13915s) stopped
T02 >> 1463122288.85783696 Redistribute (0.13916s) started
T02 << 1463122288.85847712 Redistribute (0.13980s) stopped
T02 >> 1463122288.87255096 LCAO WFS Initialize (6714.62464s) started
T02 >> 1463122288.87262297 Density initialize from wavefunctions (1349.04635s) started
T02 >> 1463122288.87682700 Calculate density matrix (925.92868s) started
T02 << 1463122298.73580194 Calculate density matrix (935.78766s) stopped
T02 >> 1463122298.73589301 Construct density (124.54333s) started
T02 << 1463122300.07328701 Construct density (125.88073s) stopped
T02 >> 1463122300.08771992 Symmetrize density (0.00760s) started
T02 << 1463122300.08777499 Symmetrize density (0.00766s) stopped
T02 << 1463122303.36424708 Density initialize from wavefunctions (1363.53797s) stopped
T02 >> 1463122303.36447310 Hamiltonian (5364.57094s) started
T02 >> 1463122303.36449099 vbar (2.24438s) started
T02 << 1463122303.38596892 vbar (2.26586s) stopped
T02 >> 1463122303.38616610 XC 3D grid (2608.82301s) started
T02 >> 1463122303.84191799 van der Waals (2524.25084s) started
T02 >> 1463122303.94629788 semilocal (512.75863s) started
T02 << 1463122309.39600396 semilocal (518.20833s) stopped
T02 >> 1463122309.46604395 redistribute (251.41827s) started
T02 << 1463122310.38458395 redistribute (252.33681s) stopped
T02 >> 1463122310.38462901 libvdwxc nonlocal (1743.48201s) started
T02 << 1463122328.97270703 libvdwxc nonlocal (1762.07009s) stopped
T02 >> 1463122328.97277093 redistribute (252.33684s) started
T02 << 1463122330.85651994 redistribute (254.22059s) stopped
T02 << 1463122330.85786510 van der Waals (2551.26679s) stopped
T02 << 1463122331.27146602 XC 3D grid (2636.70831s) stopped
T02 >> 1463122331.27150989 Poisson (960.86396s) started
T02 << 1463122340.79105496 Poisson (970.38351s) stopped
T02 >> 1463122340.79113007 Hartree integrate/restrict (35.98249s) started
T02 << 1463122340.83787894 Hartree integrate/restrict (36.02924s) stopped
T02 >> 1463122340.83793092 Hartree integrate/restrict (36.02927s) started
T02 << 1463122341.16109300 Hartree integrate/restrict (36.35243s) stopped
T02 >> 1463122341.16119599 Atomic (1006.61691s) started
T02 >> 1463122341.16507196 XC Correction (0.00365s) started
T02 << 1463122341.16510105 XC Correction (0.00368s) stopped
T02 << 1463122353.65862489 Atomic (1019.11434s) stopped
T02 >> 1463122353.65888810 Communicate (749.98320s) started
T02 << 1463122365.00350308 Communicate (761.32782s) stopped
T02 << 1463122365.00353098 Hamiltonian (5426.21000s) stopped
T02 << 1463122365.00354409 LCAO WFS Initialize (6790.75563s) stopped
T02 << 1463122365.01614404 Initialization (13371.91804s) stopped
T02 >> 1463122365.04611397 SCF-cycle (62354.88841s) started
T02 >> 1463122365.04617691 LCAO eigensolver (33773.35663s) started
T02 >> 1463122365.04619098 Potential matrix (710.57432s) started
T02 << 1463122366.47481203 Potential matrix (712.00294s) stopped
T02 >> 1463122366.47489905 DistributedAtomicCorrection (391.43193s) started
T02 << 1463122367.30336690 DistributedAtomicCorrection (392.26039s) stopped
T02 >> 1463122367.30342102 Distribute overlap matrix (3508.30783s) started
T02 >> 1463122367.30347800 blocked summation (2638.80113s) started
T02 << 1463122373.70002890 blocked summation (2645.19769s) stopped
T02 >> 1463122373.70990896 Scalapack redistribute (864.74953s) started
T02 << 1463122374.81436706 Scalapack redistribute (865.85399s) stopped
T02 << 1463122374.81442499 Distribute overlap matrix (3515.81883s) stopped
T02 >> 1463122374.81966209 Blacs Orbital Layouts (27781.92840s) started
T02 >> 1463122374.82821989 General diagonalize (27627.98999s) started
T02 << 1463122433.12376308 General diagonalize (27686.28553s) stopped
T02 >> 1463122433.12380695 Redistribute coefs (2.39262s) started
T02 << 1463122433.12899899 Redistribute coefs (2.39781s) stopped
T02 >> 1463122433.12903810 Send coefs to domains (147.27495s) started
T02 << 1463122433.47039890 Send coefs to domains (147.61631s) stopped
T02 << 1463122433.47099400 Blacs Orbital Layouts (27840.57973s) stopped
T02 >> 1463122433.47102499 Calculate projections (1378.72780s) started
T02 << 1463122436.32516289 Calculate projections (1381.58194s) stopped
T02 << 1463122436.32556009 LCAO eigensolver (33844.63602s) stopped
T02 >> 1463122437.39790297 Density (7546.08346s) started
T02 >> 1463122437.39791703 Pseudo density (6233.53703s) started
T02 >> 1463122437.40106797 Calculate density matrix (5690.79816s) started
T02 << 1463122451.66499805 Calculate density matrix (5705.06209s) stopped
T02 >> 1463122451.66505003 Construct density (534.67988s) started
T02 << 1463122452.99952888 Construct density (536.01435s) stopped
T02 >> 1463122453.01397395 Symmetrize density (0.03298s) started
T02 << 1463122453.01402998 Symmetrize density (0.03304s) stopped
T02 << 1463122453.01597810 Pseudo density (6249.15509s) stopped
T02 >> 1463122453.01603389 Atomic density matrices (1149.97637s) started
T02 << 1463122455.96095300 Atomic density matrices (1152.92129s) stopped
T02 >> 1463122455.96100211 Multipole moments (5.04812s) started
T02 << 1463122455.97691488 Multipole moments (5.06403s) stopped
T02 >> 1463122455.97693896 Normalize (2.54653s) started
T02 << 1463122455.98291707 Normalize (2.55251s) stopped
T02 >> 1463122455.98300791 Mix (154.94301s) started
T02 << 1463122456.33793807 Mix (155.29794s) stopped
T02 << 1463122456.33798289 Density (7565.02354s) stopped
T02 >> 1463122456.33800697 Hamiltonian (20411.12004s) started
T02 >> 1463122456.33802104 vbar (9.61383s) started
T02 << 1463122456.36468697 vbar (9.64050s) stopped
T02 >> 1463122456.36475492 XC 3D grid (11085.33645s) started
T02 >> 1463122456.85067201 van der Waals (10724.45469s) started
T02 >> 1463122456.95305800 semilocal (2157.18690s) started
T02 << 1463122462.32870698 semilocal (2162.56255s) stopped
T02 >> 1463122462.39848804 redistribute (1094.70082s) started
T02 << 1463122463.41201997 redistribute (1095.71436s) stopped
T02 >> 1463122463.41213012 libvdwxc nonlocal (7401.91220s) started
T02 << 1463122482.05328202 libvdwxc nonlocal (7420.55335s) stopped
T02 >> 1463122482.05334997 redistribute (1095.71439s) started
T02 << 1463122483.97036004 redistribute (1097.63140s) stopped
T02 << 1463122483.97221708 van der Waals (10751.57623s) stopped
T02 << 1463122484.38944197 XC 3D grid (11113.36114s) stopped
T02 >> 1463122484.38948607 Poisson (2030.39319s) started
T02 << 1463122488.80260301 Poisson (2034.80631s) stopped
T02 >> 1463122488.80270004 Hartree integrate/restrict (151.81361s) started
T02 << 1463122488.83780003 Hartree integrate/restrict (151.84871s) stopped
T02 >> 1463122488.83793402 Hartree integrate/restrict (151.84880s) started
T02 << 1463122489.18604994 Hartree integrate/restrict (152.19691s) stopped
T02 >> 1463122489.18614101 Atomic (4027.34825s) started
T02 >> 1463122489.18928504 XC Correction (0.01469s) started
T02 << 1463122489.18930292 XC Correction (0.01471s) stopped
T02 << 1463122501.66988397 Atomic (4039.83199s) stopped
T02 >> 1463122501.67001510 Communicate (3106.49915s) started
T02 << 1463122512.98381209 Communicate (3117.81295s) stopped
T02 << 1463122512.98384500 Hamiltonian (20467.76588s) stopped
T02 >> 1463122512.98386788 LCAO eigensolver (33844.63603s) started
T02 >> 1463122512.98388100 Potential matrix (712.00299s) started
T02 << 1463122514.41983104 Potential matrix (713.43894s) stopped
T02 >> 1463122514.41990304 DistributedAtomicCorrection (392.26044s) started
T02 << 1463122515.24906802 DistributedAtomicCorrection (393.08960s) stopped
T02 >> 1463122515.24917889 Distribute overlap matrix (3515.81884s) started
T02 >> 1463122515.24920297 blocked summation (2645.19772s) started
T02 << 1463122521.57448506 blocked summation (2651.52301s) stopped
T02 >> 1463122521.58402896 Scalapack redistribute (865.85403s) started
T02 << 1463122522.72546601 Scalapack redistribute (866.99546s) stopped
T02 << 1463122522.72554803 Distribute overlap matrix (3523.29521s) stopped
T02 >> 1463122522.72992802 Blacs Orbital Layouts (27840.57975s) started
T02 >> 1463122522.73822999 General diagonalize (27686.28556s) started
T02 << 1463122578.64205694 General diagonalize (27742.18939s) stopped
T02 >> 1463122578.64210010 Redistribute coefs (2.39784s) started
T02 << 1463122578.64693999 Redistribute coefs (2.40268s) stopped
T02 >> 1463122578.64697909 Send coefs to domains (147.61635s) started
T02 << 1463122579.54902697 Send coefs to domains (148.51840s) stopped
T02 << 1463122579.54955792 Blacs Orbital Layouts (27897.39938s) stopped
T02 >> 1463122579.54959893 Calculate projections (1381.58199s) started
T02 << 1463122582.40794301 Calculate projections (1384.44034s) stopped
T02 << 1463122582.40827608 LCAO eigensolver (33914.06044s) stopped
T02 >> 1463122583.50395608 Density (7565.02355s) started
T02 >> 1463122583.50397110 Pseudo density (6249.15513s) started
T02 >> 1463122583.50590611 Calculate density matrix (5705.06213s) started
T02 << 1463122597.79529810 Calculate density matrix (5719.35152s) stopped
T02 >> 1463122597.79539609 Construct density (536.01441s) started
T02 << 1463122599.12681007 Construct density (537.34582s) stopped
T02 >> 1463122599.14127493 Symmetrize density (0.03306s) started
T02 << 1463122599.14133000 Symmetrize density (0.03311s) stopped
T02 << 1463122599.14329290 Pseudo density (6264.79446s) stopped
T02 >> 1463122599.14334702 Atomic density matrices (1152.92131s) started
T02 << 1463122602.02019000 Atomic density matrices (1155.79816s) stopped
T02 >> 1463122602.02023911 Multipole moments (5.06405s) started
T02 << 1463122602.03613091 Multipole moments (5.07994s) stopped
T02 >> 1463122602.03615499 Normalize (2.55258s) started
T02 << 1463122602.04187799 Normalize (2.55831s) stopped
T02 >> 1463122602.04194593 Mix (155.29798s) started
T02 << 1463122602.42305398 Mix (155.67909s) stopped
T02 << 1463122602.42315102 Density (7583.94275s) stopped
T02 >> 1463122602.42318892 Hamiltonian (20467.76589s) started
T02 >> 1463122602.42320991 vbar (9.64053s) started
T02 << 1463122602.44645810 vbar (9.66378s) stopped
T02 >> 1463122602.44656110 XC 3D grid (11113.36117s) started
T02 >> 1463122602.92819095 van der Waals (10751.57631s) started
T02 >> 1463122603.03129292 semilocal (2162.56268s) started
T02 << 1463122608.51200509 semilocal (2168.04339s) stopped
T02 >> 1463122608.58281589 redistribute (1097.63148s) started
T02 << 1463122609.50279999 redistribute (1098.55147s) stopped
T02 >> 1463122609.50291300 libvdwxc nonlocal (7420.55340s) started
T02 << 1463122627.72572494 libvdwxc nonlocal (7438.77622s) stopped
T02 >> 1463122627.72579598 redistribute (1098.55150s) started
T02 << 1463122629.76616406 redistribute (1100.59187s) stopped
T02 << 1463122629.76736093 van der Waals (10778.41548s) stopped
T02 << 1463122630.18606997 XC 3D grid (11141.10068s) stopped
T02 >> 1463122630.18611312 Poisson (2034.80638s) started
T02 << 1463122634.73670411 Poisson (2039.35697s) stopped
T02 >> 1463122634.73680902 Hartree integrate/restrict (152.19695s) started
T02 << 1463122634.77457094 Hartree integrate/restrict (152.23471s) stopped
T02 >> 1463122634.77470803 Hartree integrate/restrict (152.23480s) started
T02 << 1463122635.11324096 Hartree integrate/restrict (152.57334s) stopped
T02 >> 1463122635.11331201 Atomic (4039.83201s) started
T02 >> 1463122635.11623502 XC Correction (0.01472s) started
T02 << 1463122635.11626410 XC Correction (0.01475s) stopped
T02 << 1463122647.60905194 Atomic (4052.32775s) stopped
T02 >> 1463122647.60917306 Communicate (3117.81297s) started
T02 << 1463122659.05663991 Communicate (3129.26044s) stopped
T02 << 1463122659.05669689 Hamiltonian (20524.39940s) stopped
T02 >> 1463122659.05672407 LCAO eigensolver (33914.06046s) started
T02 >> 1463122659.05673695 Potential matrix (713.43898s) started
T02 << 1463122660.48768902 Potential matrix (714.86993s) stopped
T02 >> 1463122660.48777604 DistributedAtomicCorrection (393.08964s) started
T02 << 1463122661.31959510 DistributedAtomicCorrection (393.92146s) stopped
T02 >> 1463122661.31971097 Distribute overlap matrix (3523.29522s) started
T02 >> 1463122661.31973600 blocked summation (2651.52304s) started
T02 << 1463122667.67853093 blocked summation (2657.88183s) stopped
T02 >> 1463122667.68741894 Scalapack redistribute (866.99551s) started
T02 << 1463122668.76198602 Scalapack redistribute (868.07008s) stopped
T02 << 1463122668.76207900 Distribute overlap matrix (3530.73759s) stopped
T02 >> 1463122668.76615095 Blacs Orbital Layouts (27897.39940s) started
T02 >> 1463122668.77429605 General diagonalize (27742.18942s) started
T02 << 1463122727.77583003 General diagonalize (27801.19096s) stopped
T02 >> 1463122727.77587509 Redistribute coefs (2.40271s) started
T02 << 1463122727.78059006 Redistribute coefs (2.40743s) stopped
T02 >> 1463122727.78065300 Send coefs to domains (148.51847s) started
T02 << 1463122728.27836204 Send coefs to domains (149.01618s) stopped
T02 << 1463122728.27880406 Blacs Orbital Layouts (27956.91205s) stopped
T02 >> 1463122728.27884412 Calculate projections (1384.44038s) started
T02 << 1463122731.13516498 Calculate projections (1387.29670s) stopped
T02 << 1463122731.13535309 LCAO eigensolver (33986.13909s) stopped
T02 >> 1463122732.22818089 Density (7583.94277s) started
T02 >> 1463122732.22819495 Pseudo density (6264.79450s) started
T02 >> 1463122732.23022604 Calculate density matrix (5719.35159s) started
T02 << 1463122746.51180506 Calculate density matrix (5733.63317s) stopped
T02 >> 1463122746.51185894 Construct density (537.34587s) started
T02 << 1463122747.84797001 Construct density (538.68198s) stopped
T02 >> 1463122747.86191797 Symmetrize density (0.03313s) started
T02 << 1463122747.86197305 Symmetrize density (0.03318s) stopped
T02 << 1463122747.86390400 Pseudo density (6280.43021s) stopped
T02 >> 1463122747.86395907 Atomic density matrices (1155.79818s) started
T02 << 1463122750.79216194 Atomic density matrices (1158.72639s) stopped
T02 >> 1463122750.79221106 Multipole moments (5.07996s) started
T02 << 1463122750.80799389 Multipole moments (5.09574s) stopped
T02 >> 1463122750.80801797 Normalize (2.55836s) started
T02 << 1463122750.81375289 Normalize (2.56409s) stopped
T02 >> 1463122750.81384611 Mix (155.67918s) started
T02 << 1463122751.21857309 Mix (156.08391s) stopped
T02 << 1463122751.21862006 Density (7602.93321s) stopped
T02 >> 1463122751.21865702 Hamiltonian (20524.39941s) started
T02 >> 1463122751.21867299 vbar (9.66384s) started
T02 << 1463122751.24174905 vbar (9.68691s) stopped
T02 >> 1463122751.24188900 XC 3D grid (11141.10072s) started
T02 >> 1463122751.79596591 van der Waals (10778.41551s) started
T02 >> 1463122751.90300298 semilocal (2168.04347s) started
T02 << 1463122757.27594995 semilocal (2173.41641s) stopped
T02 >> 1463122757.34346700 redistribute (1100.59192s) started
T02 << 1463122758.35715389 redistribute (1101.60561s) stopped
T02 >> 1463122758.35730505 libvdwxc nonlocal (7438.77627s) started
T02 << 1463122776.96840310 libvdwxc nonlocal (7457.38736s) stopped
T02 >> 1463122776.96848512 redistribute (1101.60565s) started
T02 << 1463122778.53457808 redistribute (1103.17174s) stopped
T02 << 1463122778.53582692 van der Waals (10805.15537s) stopped
T02 << 1463122778.95545411 XC 3D grid (11168.81428s) stopped
T02 >> 1463122778.95550203 Poisson (2039.35705s) started
T02 << 1463122783.37177491 Poisson (2043.77333s) stopped
T02 >> 1463122783.37189794 Hartree integrate/restrict (152.57337s) started
T02 << 1463122783.41135406 Hartree integrate/restrict (152.61282s) stopped
T02 >> 1463122783.41140199 Hartree integrate/restrict (152.61285s) started
T02 << 1463122783.74670696 Hartree integrate/restrict (152.94816s) stopped
T02 >> 1463122783.74679494 Atomic (4052.32778s) started
T02 >> 1463122783.75007892 XC Correction (0.01476s) started
T02 << 1463122783.75010896 XC Correction (0.01479s) stopped
T02 << 1463122796.18250895 Atomic (4064.76349s) stopped
T02 >> 1463122796.18265891 Communicate (3129.26048s) started
T02 << 1463122807.48369789 Communicate (3140.56152s) stopped
T02 << 1463122807.48373508 Hamiltonian (20580.66449s) stopped
T02 >> 1463122807.48376107 LCAO eigensolver (33986.13911s) started
T02 >> 1463122807.48377395 Potential matrix (714.86998s) started
T02 << 1463122808.91000605 Potential matrix (716.29621s) stopped
T02 >> 1463122808.91010809 DistributedAtomicCorrection (393.92150s) started
T02 << 1463122809.74512196 DistributedAtomicCorrection (394.75651s) stopped
T02 >> 1463122809.74526000 Distribute overlap matrix (3530.73760s) started
T02 >> 1463122809.74528503 blocked summation (2657.88186s) started
T02 << 1463122816.18167305 blocked summation (2664.31825s) stopped
T02 >> 1463122816.19057608 Scalapack redistribute (868.07014s) started
T02 << 1463122817.22599101 Scalapack redistribute (869.10555s) stopped
T02 << 1463122817.22606993 Distribute overlap matrix (3538.21841s) stopped
T02 >> 1463122817.23051500 Blacs Orbital Layouts (27956.91207s) started
T02 >> 1463122817.23890495 General diagonalize (27801.19099s) started
T02 << 1463122877.25844002 General diagonalize (27861.21053s) stopped
T02 >> 1463122877.25849104 Redistribute coefs (2.40748s) started
T02 << 1463122877.26387310 Redistribute coefs (2.41286s) stopped
T02 >> 1463122877.26392198 Send coefs to domains (149.01622s) started
T02 << 1463122877.37794304 Send coefs to domains (149.13024s) stopped
T02 << 1463122877.37841606 Blacs Orbital Layouts (28017.05997s) stopped
T02 >> 1463122877.37845802 Calculate projections (1387.29676s) started
T02 << 1463122880.24456906 Calculate projections (1390.16287s) stopped
T02 << 1463122880.24477792 LCAO eigensolver (34058.90013s) stopped
T02 >> 1463122881.31610394 Density (7602.93322s) started
T02 >> 1463122881.31612110 Pseudo density (6280.43025s) started
T02 >> 1463122881.31932402 Calculate density matrix (5733.63321s) started
T02 << 1463122895.58834791 Calculate density matrix (5747.90223s) stopped
T02 >> 1463122895.58841801 Construct density (538.68204s) started
T02 << 1463122896.92334008 Construct density (540.01696s) stopped
T02 >> 1463122896.93937707 Symmetrize density (0.03320s) started
T02 << 1463122896.93944597 Symmetrize density (0.03327s) stopped
T02 << 1463122896.94172192 Pseudo density (6296.05585s) stopped
T02 >> 1463122896.94179010 Atomic density matrices (1158.72641s) started
T02 << 1463122899.87630010 Atomic density matrices (1161.66092s) stopped
T02 >> 1463122899.87635398 Multipole moments (5.09576s) started
T02 << 1463122899.89265490 Multipole moments (5.11206s) stopped
T02 >> 1463122899.89267898 Normalize (2.56416s) started
T02 << 1463122899.89997911 Normalize (2.57146s) stopped
T02 >> 1463122899.90002799 Mix (156.08396s) started
T02 << 1463122900.32241511 Mix (156.50634s) stopped
T02 << 1463122900.32250190 Density (7621.93962s) stopped
T02 >> 1463122900.32254195 Hamiltonian (20580.66450s) started
T02 >> 1463122900.32256103 vbar (9.68700s) started
T02 << 1463122900.34433103 vbar (9.70877s) stopped
T02 >> 1463122900.34440899 XC 3D grid (11168.81432s) started
T02 >> 1463122900.82452607 van der Waals (10805.15541s) started
T02 >> 1463122900.93376899 semilocal (2173.41654s) started
T02 << 1463122906.42707705 semilocal (2178.90984s) stopped
T02 >> 1463122906.49487495 redistribute (1103.17178s) started
T02 << 1463122907.38970709 redistribute (1104.06662s) stopped
T02 >> 1463122907.38986206 libvdwxc nonlocal (7457.38742s) started
T02 << 1463122926.02562690 libvdwxc nonlocal (7476.02319s) stopped
T02 >> 1463122926.02571201 redistribute (1104.06665s) started
T02 << 1463122927.61582398 redistribute (1105.65677s) stopped
T02 << 1463122927.61718893 van der Waals (10831.94808s) stopped
T02 << 1463122928.04032397 XC 3D grid (11196.51023s) stopped
T02 >> 1463122928.04037404 Poisson (2043.77342s) started
T02 << 1463122932.71458507 Poisson (2048.44764s) stopped
T02 >> 1463122932.71475005 Hartree integrate/restrict (152.94820s) started
T02 << 1463122932.75770807 Hartree integrate/restrict (152.99115s) stopped
T02 >> 1463122932.75776291 Hartree integrate/restrict (152.99119s) started
T02 << 1463122933.08058310 Hartree integrate/restrict (153.31401s) stopped
T02 >> 1463122933.08067799 Atomic (4064.76352s) started
T02 >> 1463122933.08397794 XC Correction (0.01481s) started
T02 << 1463122933.08400702 XC Correction (0.01483s) stopped
T02 << 1463122945.01951098 Atomic (4076.70235s) stopped
T02 >> 1463122945.01965904 Communicate (3140.56155s) started
T02 << 1463122956.15356398 Communicate (3151.69545s) stopped
T02 << 1463122956.15360188 Hamiltonian (20636.49556s) stopped
T02 >> 1463122956.15363002 LCAO eigensolver (34058.90014s) started
T02 >> 1463122956.15364909 Potential matrix (716.29627s) started
T02 << 1463122957.58397388 Potential matrix (717.72660s) stopped
T02 >> 1463122957.58406091 DistributedAtomicCorrection (394.75656s) started
T02 << 1463122958.42740703 DistributedAtomicCorrection (395.59990s) stopped
T02 >> 1463122958.42754793 Distribute overlap matrix (3538.21843s) started
T02 >> 1463122958.42757392 blocked summation (2664.31829s) started
T02 << 1463122964.72833395 blocked summation (2670.61905s) stopped
T02 >> 1463122964.73759699 Scalapack redistribute (869.10559s) started
T02 << 1463122965.92226505 Scalapack redistribute (870.29026s) stopped
T02 << 1463122965.92236495 Distribute overlap matrix (3545.71324s) stopped
T02 >> 1463122965.92682004 Blacs Orbital Layouts (28017.05999s) started
T02 >> 1463122965.93503499 General diagonalize (27861.21057s) started
T02 << 1463123022.87429094 General diagonalize (27918.14982s) stopped
T02 >> 1463123022.87434292 Redistribute coefs (2.41290s) started
T02 << 1463123022.87970495 Redistribute coefs (2.41826s) stopped
T02 >> 1463123022.87975311 Send coefs to domains (149.13028s) started
T02 << 1463123024.21048594 Send coefs to domains (150.46102s) stopped
T02 << 1463123024.21099210 Blacs Orbital Layouts (28075.34416s) stopped
T02 >> 1463123024.21103406 Calculate projections (1390.16293s) started
T02 << 1463123027.07397103 Calculate projections (1393.02587s) stopped
T02 << 1463123027.07437897 LCAO eigensolver (34129.82089s) stopped
T02 << 1463123028.15881801 SCF-cycle (63018.00111s) stopped
T02 >> 1463123032.56509995 Force calculation (8126.56604s) started
T02 >> 1463123032.56513810 LCAO forces (6556.10772s) started
T02 >> 1463123032.56547308 Initial (0.00216s) started
T02 << 1463123032.56548405 Initial (0.00217s) stopped
T02 >> 1463123032.57285190 Get density matrix (3498.25319s) started
T02 << 1463123041.77143192 Get density matrix (3507.45177s) stopped
T02 >> 1463123041.77149796 Potential (915.63766s) started
T02 << 1463123051.44005108 Potential (925.30622s) stopped
T02 >> 1463123051.44010997 Get density matrix (3507.45182s) started
T02 << 1463123079.67146897 Get density matrix (3535.68318s) stopped
T02 >> 1463123079.67157197 Prepare TCI loop (250.03716s) started
T02 >> 1463123079.67227793 Get neighbors (204.00775s) started
T02 << 1463123081.73323607 Get neighbors (206.06871s) stopped
T02 >> 1463123081.73409200 broadcast dH (45.91867s) started
T02 << 1463123082.73903394 broadcast dH (46.92362s) stopped
T02 << 1463123082.73907590 Prepare TCI loop (253.10467s) stopped
T02 >> 1463123082.73909497 Not so complicated loop (606.68913s) started
T02 << 1463123089.01136804 Not so complicated loop (612.96140s) stopped
T02 >> 1463123089.13490009 Complicated loop (1270.96436s) started
T02 << 1463123102.44693804 Complicated loop (1284.27640s) stopped
T02 >> 1463123102.45925403 Wait for sum (0.01031s) started
T02 << 1463123102.45934391 Wait for sum (0.01040s) stopped
T02 << 1463123102.45935893 LCAO forces (6626.00194s) stopped
T02 << 1463123120.81198096 Force calculation (8214.81293s) stopped
T02 >> 1463123120.83063102 Initialization (13371.91806s) started
T02 << 1463123120.83081889 Initialization (13371.91825s) stopped
T02 >> 1463123120.83112311 Initialization (13371.91826s) started
T02 << 1463123120.83126092 Initialization (13371.91840s) stopped
T02 >> 1463123120.83139396 Initialization (13371.91842s) started
T02 << 1463123120.83152890 Initialization (13371.91855s) stopped
T02 >> 1463123141.12568498 Initialization (13371.91857s) started
T02 >> 1463123141.25604510 Basic WFS set positions (13.06069s) started
T02 >> 1463123141.25606990 Redistribute (0.03391s) started
T02 << 1463123141.25620699 Redistribute (0.03404s) stopped
T02 << 1463123141.42462707 Basic WFS set positions (13.22927s) stopped
T02 >> 1463123141.42466998 Basis functions set positions (212.41024s) started
T02 << 1463123143.80522490 Basis functions set positions (214.79079s) stopped
T02 >> 1463123143.80918407 TCI: Calculate S, T, P (1982.86026s) started
T02 << 1463123166.48187494 TCI: Calculate S, T, P (2005.53295s) stopped
T02 >> 1463123166.48198390 blocked summation (3685.10787s) started
T02 << 1463123214.50456095 blocked summation (3733.13044s) stopped
T02 >> 1463123214.51452398 Scalapack redistribute (497.03653s) started
T02 << 1463123219.85723996 Scalapack redistribute (502.37924s) stopped
T02 >> 1463123219.85826707 blocked summation (3733.13048s) started
T02 << 1463123220.78951097 blocked summation (3734.06173s) stopped
T02 >> 1463123220.79878211 Scalapack redistribute (502.37930s) started
T02 << 1463123221.17434597 Scalapack redistribute (502.75486s) stopped
T02 >> 1463123221.17627597 Redistribute (0.13982s) started
T02 << 1463123221.17706609 Redistribute (0.14061s) stopped
T02 >> 1463123223.20745206 Redistribute (0.14063s) started
T02 << 1463123223.20817709 Redistribute (0.14135s) stopped
T02 >> 1463123223.22093701 LCAO WFS Initialize (6790.75565s) started
T02 >> 1463123223.22100401 Density initialize from wavefunctions (1363.53803s) started
T02 >> 1463123223.22734094 Calculate density matrix (935.78772s) started
T02 << 1463123233.16941905 Calculate density matrix (945.72980s) stopped
T02 >> 1463123233.16951299 Construct density (125.88078s) started
T02 << 1463123234.49901104 Construct density (127.21028s) stopped
T02 >> 1463123234.51353502 Symmetrize density (0.00768s) started
T02 << 1463123234.51359010 Symmetrize density (0.00773s) stopped
T02 << 1463123237.94206905 Density initialize from wavefunctions (1378.25909s) stopped
T02 >> 1463123237.94236302 Hamiltonian (5426.21001s) started
T02 >> 1463123237.94238091 vbar (2.26596s) started
T02 << 1463123237.95981789 vbar (2.28340s) stopped
T02 >> 1463123237.95992088 XC 3D grid (2636.70835s) started
T02 >> 1463123238.48746896 van der Waals (2551.26683s) started
T02 >> 1463123238.60332394 semilocal (518.20839s) started
T02 << 1463123244.05971909 semilocal (523.66479s) stopped
T02 >> 1463123244.12661290 redistribute (254.22066s) started
T02 << 1463123245.03724909 redistribute (255.13129s) stopped
T02 >> 1463123245.03730202 libvdwxc nonlocal (1762.07014s) started
T02 << 1463123263.82311606 libvdwxc nonlocal (1780.85596s) stopped
T02 >> 1463123263.82319307 redistribute (255.13133s) started
T02 << 1463123265.51268792 redistribute (256.82083s) stopped
T02 << 1463123265.51465988 van der Waals (2578.29402s) stopped
T02 << 1463123265.93596411 XC 3D grid (2664.68439s) stopped
T02 >> 1463123265.93602204 Poisson (970.38357s) started
T02 << 1463123275.67890501 Poisson (980.12645s) stopped
T02 >> 1463123275.67897105 Hartree integrate/restrict (36.35248s) started
T02 << 1463123275.72720599 Hartree integrate/restrict (36.40072s) stopped
T02 >> 1463123275.72725892 Hartree integrate/restrict (36.40075s) started
T02 << 1463123276.06647992 Hartree integrate/restrict (36.73997s) stopped
T02 >> 1463123276.06656909 Atomic (1019.11437s) started
T02 >> 1463123276.07109404 XC Correction (0.00369s) started
T02 << 1463123276.07112598 XC Correction (0.00372s) stopped
T02 << 1463123288.82524991 Atomic (1031.87305s) stopped
T02 >> 1463123288.82550907 Communicate (761.32783s) started
T02 << 1463123299.64006901 Communicate (772.14239s) stopped
T02 << 1463123299.64011097 Hamiltonian (5487.90776s) stopped
T02 << 1463123299.64012504 LCAO WFS Initialize (6867.17484s) stopped
T02 << 1463123299.65327191 Initialization (13530.44616s) stopped
T02 >> 1463123299.68329000 SCF-cycle (63018.00113s) started
T02 >> 1463123299.68337798 LCAO eigensolver (34129.82091s) started
T02 >> 1463123299.68339300 Potential matrix (717.72665s) started
T02 << 1463123301.10938311 Potential matrix (719.15264s) stopped
T02 >> 1463123301.10948300 DistributedAtomicCorrection (395.59995s) started
T02 << 1463123301.94819999 DistributedAtomicCorrection (396.43866s) stopped
T02 >> 1463123301.94825101 Distribute overlap matrix (3545.71326s) started
T02 >> 1463123301.94830799 blocked summation (2670.61909s) started
T02 << 1463123308.59364200 blocked summation (2677.26442s) stopped
T02 >> 1463123308.60357308 Scalapack redistribute (870.29032s) started
T02 << 1463123309.44152689 Scalapack redistribute (871.12827s) stopped
T02 << 1463123309.44165301 Distribute overlap matrix (3553.20666s) stopped
T02 >> 1463123309.44668198 Blacs Orbital Layouts (28075.34418s) started
T02 >> 1463123309.45510793 General diagonalize (27918.14987s) started
T02 << 1463123365.31591201 General diagonalize (27974.01067s) stopped
T02 >> 1463123365.31595612 Redistribute coefs (2.41830s) started
T02 << 1463123365.32128501 Redistribute coefs (2.42363s) stopped
T02 >> 1463123365.32132292 Send coefs to domains (150.46109s) started
T02 << 1463123365.44031096 Send coefs to domains (150.58008s) stopped
T02 << 1463123365.44083905 Blacs Orbital Layouts (28131.33834s) stopped
T02 >> 1463123365.44086695 Calculate projections (1393.02591s) started
T02 << 1463123368.29905796 Calculate projections (1395.88411s) stopped
T02 << 1463123368.29947495 LCAO eigensolver (34198.43701s) stopped
T02 >> 1463123369.38406801 Density (7621.93963s) started
T02 >> 1463123369.38408399 Pseudo density (6296.05591s) started
T02 >> 1463123369.38623309 Calculate density matrix (5747.90228s) started
T02 << 1463123385.19027305 Calculate density matrix (5763.70632s) stopped
T02 >> 1463123385.19035101 Construct density (540.01702s) started
T02 << 1463123386.52992010 Construct density (541.35659s) stopped
T02 >> 1463123386.54664302 Symmetrize density (0.03329s) started
T02 << 1463123386.54671597 Symmetrize density (0.03336s) stopped
T02 << 1463123386.54903698 Pseudo density (6313.22086s) stopped
T02 >> 1463123386.54910588 Atomic density matrices (1161.66095s) started
T02 << 1463123389.47717810 Atomic density matrices (1164.58902s) stopped
T02 >> 1463123389.47723103 Multipole moments (5.11207s) started
T02 << 1463123389.49348307 Multipole moments (5.12833s) stopped
T02 >> 1463123389.49350905 Normalize (2.57150s) started
T02 << 1463123389.49966598 Normalize (2.57766s) stopped
T02 >> 1463123389.49971509 Mix (156.50643s) started
T02 << 1463123389.93524098 Mix (156.94195s) stopped
T02 << 1463123389.93530011 Density (7642.49086s) stopped
T02 >> 1463123389.93533111 Hamiltonian (20636.49558s) started
T02 >> 1463123389.93534708 vbar (9.70880s) started
T02 << 1463123389.95586610 vbar (9.72932s) stopped
T02 >> 1463123389.95596004 XC 3D grid (11196.51027s) started
T02 >> 1463123390.41839504 van der Waals (10831.94812s) started
T02 >> 1463123390.53056407 semilocal (2178.90995s) started
T02 << 1463123395.97281504 semilocal (2184.35220s) stopped
T02 >> 1463123396.03993702 redistribute (1105.65681s) started
T02 << 1463123397.01005197 redistribute (1106.62692s) stopped
T02 >> 1463123397.01020288 libvdwxc nonlocal (7476.02325s) started
T02 << 1463123415.81813693 libvdwxc nonlocal (7494.83118s) stopped
T02 >> 1463123415.81820011 redistribute (1106.62696s) started
T02 << 1463123417.39674807 redistribute (1108.20551s) stopped
T02 << 1463123417.39857411 van der Waals (10858.92830s) stopped
T02 << 1463123417.80994892 XC 3D grid (11224.36426s) stopped
T02 >> 1463123417.80999994 Poisson (2048.44778s) started
T02 << 1463123422.45228004 Poisson (2053.09006s) stopped
T02 >> 1463123422.45236611 Hartree integrate/restrict (153.31405s) started
T02 << 1463123422.49356604 Hartree integrate/restrict (153.35525s) stopped
T02 >> 1463123422.49363303 Hartree integrate/restrict (153.35529s) started
T02 << 1463123422.94860196 Hartree integrate/restrict (153.81026s) stopped
T02 >> 1463123422.94869304 Atomic (4076.70237s) started
T02 >> 1463123422.95222211 XC Correction (0.01485s) started
T02 << 1463123422.95225310 XC Correction (0.01488s) stopped
T02 << 1463123435.71124196 Atomic (4089.46492s) stopped
T02 >> 1463123435.71139789 Communicate (3151.69548s) started
T02 << 1463123446.58284712 Communicate (3162.56692s) stopped
T02 << 1463123446.58288908 Hamiltonian (20693.14314s) stopped
T02 >> 1463123446.58291698 LCAO eigensolver (34198.43703s) started
T02 >> 1463123446.58293104 Potential matrix (719.15270s) started
T02 << 1463123448.02271104 Potential matrix (720.59248s) stopped
T02 >> 1463123448.02279902 DistributedAtomicCorrection (396.43870s) started
T02 << 1463123448.85571599 DistributedAtomicCorrection (397.27162s) stopped
T02 >> 1463123448.85585690 Distribute overlap matrix (3553.20667s) started
T02 >> 1463123448.85588408 blocked summation (2677.26446s) started
T02 << 1463123455.63576603 blocked summation (2684.04434s) stopped
T02 >> 1463123455.64501810 Scalapack redistribute (871.12836s) started
T02 << 1463123456.24617410 Scalapack redistribute (871.72952s) stopped
T02 << 1463123456.24626088 Distribute overlap matrix (3560.59708s) stopped
T02 >> 1463123456.25094199 Blacs Orbital Layouts (28131.33836s) started
T02 >> 1463123456.25935507 General diagonalize (27974.01071s) started
T02 << 1463123514.23163009 General diagonalize (28031.98298s) stopped
T02 >> 1463123514.23168492 Redistribute coefs (2.42365s) started
T02 << 1463123514.23731494 Redistribute coefs (2.42928s) stopped
T02 >> 1463123514.23738408 Send coefs to domains (150.58014s) started
T02 << 1463123514.37120390 Send coefs to domains (150.71396s) stopped
T02 << 1463123514.37158394 Blacs Orbital Layouts (28189.45900s) stopped
T02 >> 1463123514.37162900 Calculate projections (1395.88416s) started
T02 << 1463123517.23475194 Calculate projections (1398.74728s) stopped
T02 << 1463123517.23511910 LCAO eigensolver (34269.08923s) stopped
T02 >> 1463123518.31490898 Density (7642.49088s) started
T02 >> 1463123518.31492591 Pseudo density (6313.22091s) started
T02 >> 1463123518.31803298 Calculate density matrix (5763.70637s) started
T02 << 1463123532.70204902 Calculate density matrix (5778.09038s) stopped
T02 >> 1463123532.70212197 Construct density (541.35665s) started
T02 << 1463123534.03602791 Construct density (542.69056s) stopped
T02 >> 1463123534.05294609 Symmetrize density (0.03338s) started
T02 << 1463123534.05301595 Symmetrize density (0.03345s) stopped
T02 << 1463123534.05531502 Pseudo density (6328.96130s) stopped
T02 >> 1463123534.05538511 Atomic density matrices (1164.58905s) started
T02 << 1463123536.94304490 Atomic density matrices (1167.47671s) stopped
T02 >> 1463123536.94309807 Multipole moments (5.12834s) started
T02 << 1463123536.96013093 Multipole moments (5.14538s) stopped
T02 >> 1463123536.96015501 Normalize (2.57769s) started
T02 << 1463123536.96740007 Normalize (2.58494s) stopped
T02 >> 1463123536.96744704 Mix (156.94201s) started
T02 << 1463123537.38105607 Mix (157.35562s) stopped
T02 << 1463123537.38111091 Density (7661.55708s) stopped
T02 >> 1463123537.38113999 Hamiltonian (20693.14315s) started
T02 >> 1463123537.38115692 vbar (9.72937s) started
T02 << 1463123537.40971398 vbar (9.75793s) stopped
T02 >> 1463123537.40980697 XC 3D grid (11224.36430s) started
T02 >> 1463123537.82794189 van der Waals (10858.92837s) started
T02 >> 1463123537.93758202 semilocal (2184.35228s) started
T02 << 1463123543.32687593 semilocal (2189.74157s) stopped
T02 >> 1463123543.39546204 redistribute (1108.20560s) started
T02 << 1463123544.36756611 redistribute (1109.17771s) stopped
T02 >> 1463123544.36771989 libvdwxc nonlocal (7494.83123s) started
T02 << 1463123563.07256699 libvdwxc nonlocal (7513.53608s) stopped
T02 >> 1463123563.07266688 redistribute (1109.17775s) started
T02 << 1463123564.63493991 redistribute (1110.74002s) stopped
T02 << 1463123564.63718510 van der Waals (10885.73761s) stopped
T02 << 1463123565.04937196 XC 3D grid (11252.00386s) stopped
T02 >> 1463123565.04942393 Poisson (2053.09012s) started
T02 << 1463123569.76079106 Poisson (2057.80149s) stopped
T02 >> 1463123569.76086497 Hartree integrate/restrict (153.81030s) started
T02 << 1463123569.80387902 Hartree integrate/restrict (153.85331s) stopped
T02 >> 1463123569.80393791 Hartree integrate/restrict (153.85335s) started
T02 << 1463123570.12871099 Hartree integrate/restrict (154.17812s) stopped
T02 >> 1463123570.12879992 Atomic (4089.46495s) started
T02 >> 1463123570.13215399 XC Correction (0.01489s) started
T02 << 1463123570.13218188 XC Correction (0.01492s) stopped
T02 << 1463123582.91144991 Atomic (4102.24760s) stopped
T02 >> 1463123582.91159701 Communicate (3162.56695s) started
T02 << 1463123593.68196011 Communicate (3173.33732s) stopped
T02 << 1463123593.68199492 Hamiltonian (20749.44400s) stopped
T02 >> 1463123593.68201995 LCAO eigensolver (34269.08925s) started
T02 >> 1463123593.68203402 Potential matrix (720.59253s) started
T02 << 1463123595.12453294 Potential matrix (722.03502s) stopped
T02 >> 1463123595.12461805 DistributedAtomicCorrection (397.27166s) started
T02 << 1463123595.95783210 DistributedAtomicCorrection (398.10488s) stopped
T02 >> 1463123595.95796990 Distribute overlap matrix (3560.59709s) started
T02 >> 1463123595.95799589 blocked summation (2684.04438s) started
T02 << 1463123602.64708900 blocked summation (2690.73347s) stopped
T02 >> 1463123602.65743709 Scalapack redistribute (871.72956s) started
T02 << 1463123603.43614793 Scalapack redistribute (872.50827s) stopped
T02 << 1463123603.43624091 Distribute overlap matrix (3568.07536s) stopped
T02 >> 1463123603.44053602 Blacs Orbital Layouts (28189.45902s) started
T02 >> 1463123603.44897389 General diagonalize (28031.98303s) started
T02 << 1463123660.32624197 General diagonalize (28088.86030s) stopped
T02 >> 1463123660.32628703 Redistribute coefs (2.42934s) started
T02 << 1463123660.33136797 Redistribute coefs (2.43442s) stopped
T02 >> 1463123660.33140707 Send coefs to domains (150.71400s) started
T02 << 1463123662.16216493 Send coefs to domains (152.54476s) stopped
T02 << 1463123662.16266608 Blacs Orbital Layouts (28248.18115s) stopped
T02 >> 1463123662.16270399 Calculate projections (1398.74734s) started
T02 << 1463123665.02825308 Calculate projections (1401.61289s) stopped
T02 << 1463123665.02865601 LCAO eigensolver (34340.43588s) stopped
T02 >> 1463123666.09511995 Density (7661.55709s) started
T02 >> 1463123666.09513402 Pseudo density (6328.96136s) started
T02 >> 1463123666.09812307 Calculate density matrix (5778.09044s) started
T02 << 1463123680.49923992 Calculate density matrix (5792.49155s) stopped
T02 >> 1463123680.49929309 Construct density (542.69062s) started
T02 << 1463123681.83595896 Construct density (544.02728s) stopped
T02 >> 1463123681.85085011 Symmetrize density (0.03347s) started
T02 << 1463123681.85090709 Symmetrize density (0.03353s) stopped
T02 << 1463123681.85285807 Pseudo density (6344.71908s) stopped
T02 >> 1463123681.85291290 Atomic density matrices (1167.47674s) started
T02 << 1463123684.71418500 Atomic density matrices (1170.33801s) stopped
T02 >> 1463123684.71423292 Multipole moments (5.14539s) started
T02 << 1463123684.72968507 Multipole moments (5.16085s) stopped
T02 >> 1463123684.72970796 Normalize (2.58497s) started
T02 << 1463123684.73571801 Normalize (2.59098s) stopped
T02 >> 1463123684.73578405 Mix (157.35567s) started
T02 << 1463123685.10069299 Mix (157.72058s) stopped
T02 << 1463123685.10075998 Density (7680.56273s) stopped
T02 >> 1463123685.10079288 Hamiltonian (20749.44402s) started
T02 >> 1463123685.10081100 vbar (9.75798s) started
T02 << 1463123685.12342310 vbar (9.78060s) stopped
T02 >> 1463123685.12349606 XC 3D grid (11252.00390s) started
T02 >> 1463123685.63259196 van der Waals (10885.73770s) started
T02 >> 1463123685.73941112 semilocal (2189.74162s) started
T02 << 1463123691.06893206 semilocal (2195.07114s) stopped
T02 >> 1463123691.13633108 redistribute (1110.74014s) started
T02 << 1463123692.18800902 redistribute (1111.79181s) stopped
T02 >> 1463123692.18811893 libvdwxc nonlocal (7513.53613s) started
T02 << 1463123710.38090992 libvdwxc nonlocal (7531.72893s) stopped
T02 >> 1463123710.38098311 redistribute (1111.79185s) started
T02 << 1463123712.34113193 redistribute (1113.75199s) stopped
T02 << 1463123712.34274602 van der Waals (10912.44785s) stopped
T02 << 1463123712.76672006 XC 3D grid (11279.64712s) stopped
T02 >> 1463123712.76676393 Poisson (2057.80155s) started
T02 << 1463123717.35649204 Poisson (2062.39128s) stopped
T02 >> 1463123717.35662699 Hartree integrate/restrict (154.17816s) started
T02 << 1463123717.39717889 Hartree integrate/restrict (154.21871s) stopped
T02 >> 1463123717.39730501 Hartree integrate/restrict (154.21880s) started
T02 << 1463123717.75742292 Hartree integrate/restrict (154.57892s) stopped
T02 >> 1463123717.75749707 Atomic (4102.24762s) started
T02 >> 1463123717.76018596 XC Correction (0.01494s) started
T02 << 1463123717.76020288 XC Correction (0.01495s) stopped
T02 << 1463123730.51937890 Atomic (4115.00951s) stopped
T02 >> 1463123730.51950097 Communicate (3173.33734s) started
T02 << 1463123741.19686508 Communicate (3184.01470s) stopped
T02 << 1463123741.19689298 Hamiltonian (20805.54012s) stopped
T02 >> 1463123741.19691396 LCAO eigensolver (34340.43590s) started
T02 >> 1463123741.19692612 Potential matrix (722.03507s) started
T02 << 1463123742.63010907 Potential matrix (723.46826s) stopped
T02 >> 1463123742.63019204 DistributedAtomicCorrection (398.10492s) started
T02 << 1463123743.44422603 DistributedAtomicCorrection (398.91896s) stopped
T02 >> 1463123743.44432998 Distribute overlap matrix (3568.07537s) started
T02 >> 1463123743.44435310 blocked summation (2690.73352s) started
T02 << 1463123750.16719508 blocked summation (2697.45636s) stopped
T02 >> 1463123750.17666888 Scalapack redistribute (872.50832s) started
T02 << 1463123750.90167093 Scalapack redistribute (873.23332s) stopped
T02 << 1463123750.90173411 Distribute overlap matrix (3575.53278s) stopped
T02 >> 1463123750.90636706 Blacs Orbital Layouts (28248.18117s) started
T02 >> 1463123750.91456008 General diagonalize (28088.86033s) started
T02 << 1463123806.45097089 General diagonalize (28144.39674s) stopped
T02 >> 1463123806.45101404 Redistribute coefs (2.43445s) started
T02 << 1463123806.45585799 Redistribute coefs (2.43930s) stopped
T02 >> 1463123806.45589805 Send coefs to domains (152.54480s) started
T02 << 1463123806.66897011 Send coefs to domains (152.75787s) stopped
T02 << 1463123806.66934299 Blacs Orbital Layouts (28303.94415s) stopped
T02 >> 1463123806.66937709 Calculate projections (1401.61294s) started
T02 << 1463123809.53264308 Calculate projections (1404.47620s) stopped
T02 << 1463123809.53298306 LCAO eigensolver (34408.77197s) stopped
T02 >> 1463123810.60135102 Density (7680.56275s) started
T02 >> 1463123810.60136509 Pseudo density (6344.71913s) started
T02 >> 1463123810.60328197 Calculate density matrix (5792.49160s) started
T02 << 1463123825.02662802 Calculate density matrix (5806.91494s) stopped
T02 >> 1463123825.02667904 Construct density (544.02733s) started
T02 << 1463123826.35965490 Construct density (545.36031s) stopped
T02 >> 1463123826.37372708 Symmetrize density (0.03354s) started
T02 << 1463123826.37378407 Symmetrize density (0.03360s) stopped
T02 << 1463123826.37573409 Pseudo density (6360.49350s) stopped
T02 >> 1463123826.37578797 Atomic density matrices (1170.33804s) started
T02 << 1463123829.28164411 Atomic density matrices (1173.24389s) stopped
T02 >> 1463123829.28169107 Multipole moments (5.16086s) started
T02 << 1463123829.29745793 Multipole moments (5.17663s) stopped
T02 >> 1463123829.29748201 Normalize (2.59103s) started
T02 << 1463123829.30329108 Normalize (2.59683s) stopped
T02 >> 1463123829.30333805 Mix (157.72065s) started
T02 << 1463123829.75749111 Mix (158.17480s) stopped
T02 << 1463123829.75754809 Density (7699.71894s) stopped
T02 >> 1463123829.75757599 Hamiltonian (20805.54013s) started
T02 >> 1463123829.75759101 vbar (9.78063s) started
T02 << 1463123829.78554010 vbar (9.80858s) stopped
T02 >> 1463123829.78564095 XC 3D grid (11279.64716s) started
T02 >> 1463123830.30715609 van der Waals (10912.44792s) started
T02 >> 1463123830.41630101 semilocal (2195.07121s) started
T02 << 1463123835.86904001 semilocal (2200.52395s) stopped
T02 >> 1463123835.93665099 redistribute (1113.75207s) started
T02 << 1463123836.84907699 redistribute (1114.66449s) stopped
T02 >> 1463123836.84923196 libvdwxc nonlocal (7531.72898s) started
T02 << 1463123855.71309805 libvdwxc nonlocal (7550.59284s) stopped
T02 >> 1463123855.71318197 redistribute (1114.66453s) started
T02 << 1463123857.33186007 redistribute (1116.28321s) stopped
T02 << 1463123857.33311391 van der Waals (10939.47387s) stopped
T02 << 1463123857.75249791 XC 3D grid (11307.61401s) stopped
T02 >> 1463123857.75254989 Poisson (2062.39138s) started
T02 << 1463123862.18859005 Poisson (2066.82742s) stopped
T02 >> 1463123862.18865991 Hartree integrate/restrict (154.57895s) started
T02 << 1463123862.23032999 Hartree integrate/restrict (154.62062s) stopped
T02 >> 1463123862.23041606 Hartree integrate/restrict (154.62068s) started
T02 << 1463123862.55931401 Hartree integrate/restrict (154.94958s) stopped
T02 >> 1463123862.55940199 Atomic (4115.00953s) started
T02 >> 1463123862.56283092 XC Correction (0.01497s) started
T02 << 1463123862.56286097 XC Correction (0.01500s) stopped
T02 << 1463123874.81068993 Atomic (4127.26082s) stopped
T02 >> 1463123874.81083393 Communicate (3184.01472s) started
T02 << 1463123885.52861500 Communicate (3194.73250s) stopped
T02 << 1463123885.52865505 Hamiltonian (20861.31121s) stopped
T02 >> 1463123885.52868700 LCAO eigensolver (34408.77199s) started
T02 >> 1463123885.52870107 Potential matrix (723.46830s) started
T02 << 1463123886.95881701 Potential matrix (724.89842s) stopped
T02 >> 1463123886.95890188 DistributedAtomicCorrection (398.91899s) started
T02 << 1463123887.80283403 DistributedAtomicCorrection (399.76293s) stopped
T02 >> 1463123887.80297709 Distribute overlap matrix (3575.53279s) started
T02 >> 1463123887.80300307 blocked summation (2697.45639s) started
T02 << 1463123894.40905499 blocked summation (2704.06244s) stopped
T02 >> 1463123894.41802096 Scalapack redistribute (873.23336s) started
T02 << 1463123895.19816399 Scalapack redistribute (874.01350s) stopped
T02 << 1463123895.19827008 Distribute overlap matrix (3582.92809s) stopped
T02 >> 1463123895.20258904 Blacs Orbital Layouts (28303.94416s) started
T02 >> 1463123895.21106291 General diagonalize (28144.39678s) started
T02 << 1463123952.85654497 General diagonalize (28202.04226s) stopped
T02 >> 1463123952.85659790 Redistribute coefs (2.43933s) started
T02 << 1463123952.86185503 Redistribute coefs (2.44458s) stopped
T02 >> 1463123952.86190391 Send coefs to domains (152.75791s) started
T02 << 1463123953.82644296 Send coefs to domains (153.72245s) stopped
T02 << 1463123953.82690692 Blacs Orbital Layouts (28362.56848s) stopped
T02 >> 1463123953.82695508 Calculate projections (1404.47625s) started
T02 << 1463123956.69111800 Calculate projections (1407.34041s) stopped
T02 << 1463123956.69131994 LCAO eigensolver (34479.93462s) stopped
T02 << 1463123957.75971389 SCF-cycle (63676.07755s) stopped
T02 >> 1463123962.24254799 Force calculation (8214.81295s) started
T02 >> 1463123962.24259090 LCAO forces (6626.00195s) started
T02 >> 1463123962.24294901 Initial (0.00218s) started
T02 << 1463123962.24296093 Initial (0.00219s) stopped
T02 >> 1463123962.25003505 Get density matrix (3535.68324s) started
T02 << 1463123971.44699788 Get density matrix (3544.88020s) stopped
T02 >> 1463123971.44706893 Potential (925.30626s) started
T02 << 1463123981.22873402 Potential (935.08792s) stopped
T02 >> 1463123981.22880006 Get density matrix (3544.88026s) started
T02 << 1463124010.22286510 Get density matrix (3573.87433s) stopped
T02 >> 1463124010.22302794 Prepare TCI loop (253.10468s) started
T02 >> 1463124010.22357297 Get neighbors (206.06876s) started
T02 << 1463124012.58978200 Get neighbors (208.43497s) stopped
T02 >> 1463124012.59023905 broadcast dH (46.92364s) started
T02 << 1463124013.21188211 broadcast dH (47.54529s) stopped
T02 << 1463124013.21193290 Prepare TCI loop (256.09358s) stopped
T02 >> 1463124013.21195292 Not so complicated loop (612.96143s) started
T02 << 1463124019.90065002 Not so complicated loop (619.65013s) stopped
T02 >> 1463124020.05400395 Complicated loop (1284.27644s) started
T02 << 1463124033.96669793 Complicated loop (1298.18913s) stopped
T02 >> 1463124033.97995591 Wait for sum (0.01042s) started
T02 << 1463124033.98005509 Wait for sum (0.01052s) stopped
T02 << 1463124033.98007011 LCAO forces (6697.73943s) stopped
T02 << 1463124051.34908891 Force calculation (8303.91949s) stopped
T02 >> 1463124051.36881900 Initialization (13530.44618s) started
T02 << 1463124051.36901689 Initialization (13530.44638s) stopped
T02 >> 1463124051.36928296 Initialization (13530.44640s) started
T02 << 1463124051.36942005 Initialization (13530.44653s) stopped
T02 >> 1463124051.36955404 Initialization (13530.44655s) started
T02 << 1463124051.36969304 Initialization (13530.44669s) stopped
T02 >> 1463124071.73140502 Initialization (13530.44670s) started
T02 >> 1463124071.80809689 Basic WFS set positions (13.22930s) started
T02 >> 1463124071.80812597 Redistribute (0.03406s) started
T02 << 1463124071.80826712 Redistribute (0.03420s) stopped
T02 << 1463124071.97456789 Basic WFS set positions (13.39577s) stopped
T02 >> 1463124071.97461510 Basis functions set positions (214.79082s) started
T02 << 1463124074.35655904 Basis functions set positions (217.17276s) stopped
T02 >> 1463124074.36125994 TCI: Calculate S, T, P (2005.53298s) started
T02 << 1463124097.86233306 TCI: Calculate S, T, P (2029.03405s) stopped
T02 >> 1463124097.86246896 blocked summation (3734.06176s) started
T02 << 1463124147.05238199 blocked summation (3783.25167s) stopped
T02 >> 1463124147.06217504 Scalapack redistribute (502.75491s) started
T02 << 1463124152.34224796 Scalapack redistribute (508.03498s) stopped
T02 >> 1463124152.34334302 blocked summation (3783.25172s) started
T02 << 1463124153.51378298 blocked summation (3784.42216s) stopped
T02 >> 1463124153.52323198 Scalapack redistribute (508.03504s) started
T02 << 1463124153.80718303 Scalapack redistribute (508.31900s) stopped
T02 >> 1463124153.80980706 Redistribute (0.14137s) started
T02 << 1463124153.81063604 Redistribute (0.14220s) stopped
T02 >> 1463124155.59945297 Redistribute (0.14222s) started
T02 << 1463124155.60015798 Redistribute (0.14292s) stopped
T02 >> 1463124155.62084007 LCAO WFS Initialize (6867.17485s) started
T02 >> 1463124155.62091088 Density initialize from wavefunctions (1378.25914s) started
T02 >> 1463124155.62549710 Calculate density matrix (945.72987s) started
T02 << 1463124166.61474395 Calculate density matrix (956.71912s) stopped
T02 >> 1463124166.61481690 Construct density (127.21033s) started
T02 << 1463124167.94520593 Construct density (128.54072s) stopped
T02 >> 1463124167.95948792 Symmetrize density (0.00775s) started
T02 << 1463124167.95955610 Symmetrize density (0.00782s) stopped
T02 << 1463124171.25128603 Density initialize from wavefunctions (1393.88952s) stopped
T02 >> 1463124171.25162005 Hamiltonian (5487.90777s) started
T02 >> 1463124171.25163889 vbar (2.28346s) started
T02 << 1463124171.28248906 vbar (2.31431s) stopped
T02 >> 1463124171.28258801 XC 3D grid (2664.68444s) started
T02 >> 1463124171.73429203 van der Waals (2578.29414s) started
T02 >> 1463124171.83966589 semilocal (523.66487s) started
T02 << 1463124177.30130291 semilocal (529.12651s) stopped
T02 >> 1463124177.36976409 redistribute (256.82095s) started
T02 << 1463124178.33983397 redistribute (257.79102s) stopped
T02 >> 1463124178.33988595 libvdwxc nonlocal (1780.85601s) started
T02 << 1463124197.37301612 libvdwxc nonlocal (1799.88914s) stopped
T02 >> 1463124197.37308693 redistribute (257.79106s) started
T02 << 1463124198.96003795 redistribute (259.37801s) stopped
T02 << 1463124198.96155095 van der Waals (2605.52140s) stopped
T02 << 1463124199.37557912 XC 3D grid (2692.77743s) stopped
T02 >> 1463124199.37562490 Poisson (980.12650s) started
T02 << 1463124209.34190297 Poisson (990.09278s) stopped
T02 >> 1463124209.34201288 Hartree integrate/restrict (36.74001s) started
T02 << 1463124209.38679695 Hartree integrate/restrict (36.78479s) stopped
T02 >> 1463124209.38691807 Hartree integrate/restrict (36.78487s) started
T02 << 1463124209.70996189 Hartree integrate/restrict (37.10792s) stopped
T02 >> 1463124209.71008492 Atomic (1031.87308s) started
T02 >> 1463124209.71508694 XC Correction (0.00374s) started
T02 << 1463124209.71511698 XC Correction (0.00377s) stopped
T02 << 1463124222.37263107 Atomic (1044.53562s) stopped
T02 >> 1463124222.37289810 Communicate (772.14242s) started
T02 << 1463124233.94692802 Communicate (783.71645s) stopped
T02 << 1463124233.94697309 Hamiltonian (5550.60313s) stopped
T02 << 1463124233.94698811 LCAO WFS Initialize (6945.50100s) stopped
T02 << 1463124233.96030593 Initialization (13692.67560s) stopped
T02 >> 1463124233.99088597 SCF-cycle (63676.07758s) started
T02 >> 1463124233.99095011 LCAO eigensolver (34479.93464s) started
T02 >> 1463124233.99096489 Potential matrix (724.89847s) started
T02 << 1463124235.42412210 Potential matrix (726.33162s) stopped
T02 >> 1463124235.42422605 DistributedAtomicCorrection (399.76297s) started
T02 << 1463124236.27684093 DistributedAtomicCorrection (400.61559s) stopped
T02 >> 1463124236.27689290 Distribute overlap matrix (3582.92810s) started
T02 >> 1463124236.27695608 blocked summation (2704.06248s) started
T02 << 1463124242.64268994 blocked summation (2710.42821s) stopped
T02 >> 1463124242.65232205 Scalapack redistribute (874.01356s) started
T02 << 1463124243.65557003 Scalapack redistribute (875.01681s) stopped
T02 << 1463124243.65566301 Distribute overlap matrix (3590.30687s) stopped
T02 >> 1463124243.65969992 Blacs Orbital Layouts (28362.56850s) started
T02 >> 1463124243.66751289 General diagonalize (28202.04230s) started
T02 << 1463124300.74524498 General diagonalize (28259.12004s) stopped
T02 >> 1463124300.74528909 Redistribute coefs (2.44462s) started
T02 << 1463124300.75039792 Redistribute coefs (2.44973s) stopped
T02 >> 1463124300.75043702 Send coefs to domains (153.72250s) started
T02 << 1463124301.47755408 Send coefs to domains (154.44962s) stopped
T02 << 1463124301.47782707 Blacs Orbital Layouts (28420.38663s) stopped
T02 >> 1463124301.47785997 Calculate projections (1407.34047s) started
T02 << 1463124304.34765506 Calculate projections (1410.21027s) stopped
T02 << 1463124304.34806299 LCAO eigensolver (34550.29175s) stopped
T02 >> 1463124305.39890289 Density (7699.71896s) started
T02 >> 1463124305.39891696 Pseudo density (6360.49354s) started
T02 >> 1463124305.40161705 Calculate density matrix (5806.91498s) started
T02 << 1463124319.74012494 Calculate density matrix (5821.25348s) stopped
T02 >> 1463124319.74018407 Construct density (545.36035s) started
T02 << 1463124321.07196999 Construct density (546.69214s) stopped
T02 >> 1463124321.08828807 Symmetrize density (0.03362s) started
T02 << 1463124321.08834410 Symmetrize density (0.03367s) stopped
T02 << 1463124321.09066010 Pseudo density (6376.18528s) stopped
T02 >> 1463124321.09071589 Atomic density matrices (1173.24392s) started
T02 << 1463124324.00889707 Atomic density matrices (1176.16210s) stopped
T02 >> 1463124324.00894499 Multipole moments (5.17664s) started
T02 << 1463124324.02539992 Multipole moments (5.19310s) stopped
T02 >> 1463124324.02542400 Normalize (2.59687s) started
T02 << 1463124324.03160310 Normalize (2.60305s) stopped
T02 >> 1463124324.03164291 Mix (158.17485s) started
T02 << 1463124324.37739110 Mix (158.52060s) stopped
T02 << 1463124324.37744808 Density (7718.69750s) stopped
T02 >> 1463124324.37747502 Hamiltonian (20861.31122s) started
T02 >> 1463124324.37749004 vbar (9.80864s) started
T02 << 1463124324.40596294 vbar (9.83711s) stopped
T02 >> 1463124324.40615511 XC 3D grid (11307.61405s) started
T02 >> 1463124324.86237097 van der Waals (10939.47391s) started
T02 >> 1463124324.96861601 semilocal (2200.52407s) started
T02 << 1463124330.36744404 semilocal (2205.92289s) stopped
T02 >> 1463124330.43756890 redistribute (1116.28326s) started
T02 << 1463124331.42867804 redistribute (1117.27437s) stopped
T02 >> 1463124331.42872000 libvdwxc nonlocal (7550.59290s) started
T02 << 1463124349.66530204 libvdwxc nonlocal (7568.82948s) stopped
T02 >> 1463124349.66536498 redistribute (1117.27440s) started
T02 << 1463124351.42808104 redistribute (1119.03711s) stopped
T02 << 1463124351.42935801 van der Waals (10966.04090s) stopped
T02 << 1463124351.84422708 XC 3D grid (11335.05213s) stopped
T02 >> 1463124351.84426808 Poisson (2066.82747s) started
T02 << 1463124356.32758307 Poisson (2071.31078s) stopped
T02 >> 1463124356.32769299 Hartree integrate/restrict (154.94962s) started
T02 << 1463124356.36525106 Hartree integrate/restrict (154.98718s) stopped
T02 >> 1463124356.36534500 Hartree integrate/restrict (154.98723s) started
T02 << 1463124356.71315289 Hartree integrate/restrict (155.33504s) stopped
T02 >> 1463124356.71322703 Atomic (4127.26085s) started
T02 >> 1463124356.71609998 XC Correction (0.01501s) started
T02 << 1463124356.71612096 XC Correction (0.01503s) stopped
T02 << 1463124369.36051393 Atomic (4139.90814s) stopped
T02 >> 1463124369.36064792 Communicate (3194.73253s) started
T02 << 1463124380.87249494 Communicate (3206.24438s) stopped
T02 << 1463124380.87253308 Hamiltonian (20917.80628s) stopped
T02 >> 1463124380.87255812 LCAO eigensolver (34550.29177s) started
T02 >> 1463124380.87257099 Potential matrix (726.33168s) started
T02 << 1463124382.30810308 Potential matrix (727.76722s) stopped
T02 >> 1463124382.30817699 DistributedAtomicCorrection (400.61563s) started
T02 << 1463124383.15280294 DistributedAtomicCorrection (401.46025s) stopped
T02 >> 1463124383.15291190 Distribute overlap matrix (3590.30688s) started
T02 >> 1463124383.15293598 blocked summation (2710.42825s) started
T02 << 1463124389.42508292 blocked summation (2716.70040s) stopped
T02 >> 1463124389.43438506 Scalapack redistribute (875.01687s) started
T02 << 1463124390.61458111 Scalapack redistribute (876.19707s) stopped
T02 << 1463124390.61465502 Distribute overlap matrix (3597.76863s) stopped
T02 >> 1463124390.61898589 Blacs Orbital Layouts (28420.38665s) started
T02 >> 1463124390.62674904 General diagonalize (28259.12007s) started
T02 << 1463124448.08512712 General diagonalize (28316.57845s) stopped
T02 >> 1463124448.08517909 Redistribute coefs (2.44976s) started
T02 << 1463124448.09060311 Redistribute coefs (2.45519s) stopped
T02 >> 1463124448.09065390 Send coefs to domains (154.44965s) started
T02 << 1463124448.20411897 Send coefs to domains (154.56311s) stopped
T02 << 1463124448.20445800 Blacs Orbital Layouts (28477.97212s) stopped
T02 >> 1463124448.20450711 Calculate projections (1410.21032s) started
T02 << 1463124451.06263995 Calculate projections (1413.06845s) stopped
T02 << 1463124451.06306696 LCAO eigensolver (34620.48228s) stopped
T02 >> 1463124452.12402010 Density (7718.69752s) started
T02 >> 1463124452.12403703 Pseudo density (6376.18532s) started
T02 >> 1463124452.12626004 Calculate density matrix (5821.25353s) started
T02 << 1463124466.54317904 Calculate density matrix (5835.67044s) stopped
T02 >> 1463124466.54327512 Construct density (546.69219s) started
T02 << 1463124467.87545109 Construct density (548.02437s) stopped
T02 >> 1463124467.88992095 Symmetrize density (0.03369s) started
T02 << 1463124467.88999009 Symmetrize density (0.03376s) stopped
T02 << 1463124467.89197707 Pseudo density (6391.95326s) stopped
T02 >> 1463124467.89204502 Atomic density matrices (1176.16212s) started
T02 << 1463124470.81873393 Atomic density matrices (1179.08881s) stopped
T02 >> 1463124470.81878805 Multipole moments (5.19311s) started
T02 << 1463124470.83431101 Multipole moments (5.20864s) stopped
T02 >> 1463124470.83433604 Normalize (2.60308s) started
T02 << 1463124470.84025097 Normalize (2.60899s) stopped
T02 >> 1463124470.84031200 Mix (158.52066s) started
T02 << 1463124471.22590399 Mix (158.90625s) stopped
T02 << 1463124471.22596598 Density (7737.79946s) stopped
T02 >> 1463124471.22599506 Hamiltonian (20917.80630s) started
T02 >> 1463124471.22601104 vbar (9.83722s) started
T02 << 1463124471.24646401 vbar (9.85767s) stopped
T02 >> 1463124471.24658990 XC 3D grid (11335.05216s) started
T02 >> 1463124471.77795911 van der Waals (10966.04094s) started
T02 >> 1463124471.88125801 semilocal (2205.92298s) started
T02 << 1463124477.29203296 semilocal (2211.33376s) stopped
T02 >> 1463124477.36017489 redistribute (1119.03715s) started
T02 << 1463124478.32718992 redistribute (1120.00417s) stopped
T02 >> 1463124478.32734489 libvdwxc nonlocal (7568.82953s) started
T02 << 1463124497.13067102 libvdwxc nonlocal (7587.63286s) stopped
T02 >> 1463124497.13075304 redistribute (1120.00421s) started
T02 << 1463124498.79648590 redistribute (1121.66994s) stopped
T02 << 1463124498.79860902 van der Waals (10993.06159s) stopped
T02 << 1463124499.21066904 XC 3D grid (11363.01624s) stopped
T02 >> 1463124499.21072197 Poisson (2071.31087s) started
T02 << 1463124505.23629808 Poisson (2077.33645s) stopped
T02 >> 1463124505.23637104 Hartree integrate/restrict (155.33507s) started
T02 << 1463124505.27604008 Hartree integrate/restrict (155.37474s) stopped
T02 >> 1463124505.27613401 Hartree integrate/restrict (155.37481s) started
T02 << 1463124505.66804695 Hartree integrate/restrict (155.76672s) stopped
T02 >> 1463124505.66814303 Atomic (4139.90816s) started
T02 >> 1463124505.67157197 XC Correction (0.01504s) started
T02 << 1463124505.67160106 XC Correction (0.01507s) stopped
T02 << 1463124518.27861691 Atomic (4152.51863s) stopped
T02 >> 1463124518.27877593 Communicate (3206.24440s) started
T02 << 1463124530.00096297 Communicate (3217.96659s) stopped
T02 << 1463124530.00100303 Hamiltonian (20976.58130s) stopped
T02 >> 1463124530.00102997 LCAO eigensolver (34620.48230s) started
T02 >> 1463124530.00104499 Potential matrix (727.76726s) started
T02 << 1463124531.43303108 Potential matrix (729.19925s) stopped
T02 >> 1463124531.43313408 DistributedAtomicCorrection (401.46029s) started
T02 << 1463124532.28156304 DistributedAtomicCorrection (402.30872s) stopped
T02 >> 1463124532.28171110 Distribute overlap matrix (3597.76864s) started
T02 >> 1463124532.28173900 blocked summation (2716.70043s) started
T02 << 1463124538.60659790 blocked summation (2723.02529s) stopped
T02 >> 1463124538.61703992 Scalapack redistribute (876.19710s) started
T02 << 1463124539.70859098 Scalapack redistribute (877.28866s) stopped
T02 << 1463124539.70868897 Distribute overlap matrix (3605.19562s) stopped
T02 >> 1463124539.71301699 Blacs Orbital Layouts (28477.97214s) started
T02 >> 1463124539.72083092 General diagonalize (28316.57849s) started
T02 << 1463124596.77852011 General diagonalize (28373.63618s) stopped
T02 >> 1463124596.77857304 Redistribute coefs (2.45522s) started
T02 << 1463124596.78389907 Redistribute coefs (2.46055s) stopped
T02 >> 1463124596.78394890 Send coefs to domains (154.56319s) started
T02 << 1463124596.90225101 Send coefs to domains (154.68149s) stopped
T02 << 1463124596.90250111 Blacs Orbital Layouts (28535.16163s) stopped
T02 >> 1463124596.90254593 Calculate projections (1413.06851s) started
T02 << 1463124599.75829911 Calculate projections (1415.92426s) stopped
T02 << 1463124599.75866795 LCAO eigensolver (34690.23994s) stopped
T02 >> 1463124600.85215092 Density (7737.79948s) started
T02 >> 1463124600.85216689 Pseudo density (6391.95332s) started
T02 >> 1463124600.85516810 Calculate density matrix (5835.67052s) started
T02 << 1463124615.18909407 Calculate density matrix (5850.00444s) stopped
T02 >> 1463124615.18917489 Construct density (548.02443s) started
T02 << 1463124616.52096295 Construct density (549.35622s) stopped
T02 >> 1463124616.53570604 Symmetrize density (0.03378s) started
T02 << 1463124616.53577709 Symmetrize density (0.03385s) stopped
T02 << 1463124616.53776193 Pseudo density (6407.63891s) stopped
T02 >> 1463124616.53783011 Atomic density matrices (1179.08884s) started
T02 << 1463124619.45146394 Atomic density matrices (1182.00248s) stopped
T02 >> 1463124619.45151997 Multipole moments (5.20865s) started
T02 << 1463124619.46680593 Multipole moments (5.22394s) stopped
T02 >> 1463124619.46683002 Normalize (2.60904s) started
T02 << 1463124619.47283101 Normalize (2.61504s) stopped
T02 >> 1463124619.47295189 Mix (158.90631s) started
T02 << 1463124619.94870591 Mix (159.38206s) stopped
T02 << 1463124619.94875789 Density (7756.89608s) stopped
T02 >> 1463124619.94878411 Hamiltonian (20976.58132s) started
T02 >> 1463124619.94879889 vbar (9.85775s) started
T02 << 1463124619.96636796 vbar (9.87532s) stopped
T02 >> 1463124619.96647000 XC 3D grid (11363.01628s) started
T02 >> 1463124620.51881599 van der Waals (10993.06168s) started
T02 >> 1463124620.62644911 semilocal (2211.33385s) started
T02 << 1463124626.02202606 semilocal (2216.72943s) stopped
T02 >> 1463124626.09181094 redistribute (1121.67002s) started
T02 << 1463124627.08911800 redistribute (1122.66733s) stopped
T02 >> 1463124627.08927393 libvdwxc nonlocal (7587.63292s) started
T02 << 1463124645.54890609 libvdwxc nonlocal (7606.09255s) stopped
T02 >> 1463124645.54895902 redistribute (1122.66737s) started
T02 << 1463124647.19545603 redistribute (1124.31387s) stopped
T02 << 1463124647.19700289 van der Waals (11019.73986s) stopped
T02 << 1463124647.62286496 XC 3D grid (11390.67267s) stopped
T02 >> 1463124647.62291193 Poisson (2077.33650s) started
T02 << 1463124652.03538203 Poisson (2081.74897s) stopped
T02 >> 1463124652.03546596 Hartree integrate/restrict (155.76676s) started
T02 << 1463124652.07663894 Hartree integrate/restrict (155.80794s) stopped
T02 >> 1463124652.07669902 Hartree integrate/restrict (155.80798s) started
T02 << 1463124652.40547705 Hartree integrate/restrict (156.13675s) stopped
T02 >> 1463124652.40556598 Atomic (4152.51867s) started
T02 >> 1463124652.40893102 XC Correction (0.01509s) started
T02 << 1463124652.40896106 XC Correction (0.01512s) stopped
T02 << 1463124665.00924397 Atomic (4165.12235s) stopped
T02 >> 1463124665.00939894 Communicate (3217.96662s) started
T02 << 1463124676.55597901 Communicate (3229.51320s) stopped
T02 << 1463124676.55602098 Hamiltonian (21033.18855s) stopped
T02 >> 1463124676.55604792 LCAO eigensolver (34690.23996s) started
T02 >> 1463124676.55606198 Potential matrix (729.19931s) started
T02 << 1463124677.98287606 Potential matrix (730.62612s) stopped
T02 >> 1463124677.98296189 DistributedAtomicCorrection (402.30876s) started
T02 << 1463124678.84023094 DistributedAtomicCorrection (403.16603s) stopped
T02 >> 1463124678.84037709 Distribute overlap matrix (3605.19563s) started
T02 >> 1463124678.84040308 blocked summation (2723.02533s) started
T02 << 1463124685.25351501 blocked summation (2729.43844s) stopped
T02 >> 1463124685.26242900 Scalapack redistribute (877.28870s) started
T02 << 1463124686.18613291 Scalapack redistribute (878.21240s) stopped
T02 << 1463124686.18627310 Distribute overlap matrix (3612.54153s) stopped
T02 >> 1463124686.19104791 Blacs Orbital Layouts (28535.16165s) started
T02 >> 1463124686.19917607 General diagonalize (28373.63622s) started
T02 << 1463124745.39716792 General diagonalize (28432.83421s) stopped
T02 >> 1463124745.39721894 Redistribute coefs (2.46059s) started
T02 << 1463124745.40233207 Redistribute coefs (2.46570s) stopped
T02 >> 1463124745.40237904 Send coefs to domains (154.68155s) started
T02 << 1463124746.24212003 Send coefs to domains (155.52129s) stopped
T02 << 1463124746.24243093 Blacs Orbital Layouts (28595.21303s) stopped
T02 >> 1463124746.24247789 Calculate projections (1415.92432s) started
T02 << 1463124749.09880590 Calculate projections (1418.78065s) stopped
T02 << 1463124749.09901404 LCAO eigensolver (34762.78292s) stopped
T02 >> 1463124750.17590189 Density (7756.89610s) started
T02 >> 1463124750.17591906 Pseudo density (6407.63897s) started
T02 >> 1463124750.17792511 Calculate density matrix (5850.00450s) started
T02 << 1463124764.59155297 Calculate density matrix (5864.41813s) stopped
T02 >> 1463124764.59163189 Construct density (549.35628s) started
T02 << 1463124765.92285609 Construct density (550.68750s) stopped
T02 >> 1463124765.93701506 Symmetrize density (0.03387s) started
T02 << 1463124765.93708301 Symmetrize density (0.03394s) stopped
T02 << 1463124765.93906093 Pseudo density (6423.40211s) stopped
T02 >> 1463124765.93912792 Atomic density matrices (1182.00251s) started
T02 << 1463124768.77008891 Atomic density matrices (1184.83347s) stopped
T02 >> 1463124768.77014494 Multipole moments (5.22396s) started
T02 << 1463124768.78535008 Multipole moments (5.23916s) stopped
T02 >> 1463124768.78537607 Normalize (2.61513s) started
T02 << 1463124768.79132104 Normalize (2.62108s) stopped
T02 >> 1463124768.79136992 Mix (159.38212s) started
T02 << 1463124769.21679902 Mix (159.80754s) stopped
T02 << 1463124769.21686411 Density (7775.93706s) stopped
T02 >> 1463124769.21689510 Hamiltonian (21033.18857s) started
T02 >> 1463124769.21691108 vbar (9.87537s) started
T02 << 1463124769.23747301 vbar (9.89593s) stopped
T02 >> 1463124769.23756909 XC 3D grid (11390.67271s) started
T02 >> 1463124769.76061893 van der Waals (11019.73991s) started
T02 >> 1463124769.86615705 semilocal (2216.72953s) started
T02 << 1463124775.29290605 semilocal (2222.15628s) stopped
T02 >> 1463124775.36118293 redistribute (1124.31393s) started
T02 << 1463124776.30012488 redistribute (1125.25287s) stopped
T02 >> 1463124776.30027890 libvdwxc nonlocal (7606.09258s) started
T02 << 1463124794.95424509 libvdwxc nonlocal (7624.74655s) stopped
T02 >> 1463124794.95431089 redistribute (1125.25291s) started
T02 << 1463124796.53588510 redistribute (1126.83448s) stopped
T02 << 1463124796.53693390 van der Waals (11046.51622s) stopped
T02 << 1463124796.96286297 XC 3D grid (11418.39800s) stopped
T02 >> 1463124796.96291494 Poisson (2081.74903s) started
T02 << 1463124801.48727298 Poisson (2086.27339s) stopped
T02 >> 1463124801.48734593 Hartree integrate/restrict (156.13679s) started
T02 << 1463124801.53144312 Hartree integrate/restrict (156.18089s) stopped
T02 >> 1463124801.53149295 Hartree integrate/restrict (156.18092s) started
T02 << 1463124801.86066294 Hartree integrate/restrict (156.51009s) stopped
T02 >> 1463124801.86075211 Atomic (4165.12238s) started
T02 >> 1463124801.86417294 XC Correction (0.01513s) started
T02 << 1463124801.86419606 XC Correction (0.01516s) stopped
T02 << 1463124813.94626689 Atomic (4177.20789s) stopped
T02 >> 1463124813.94641399 Communicate (3229.51323s) started
T02 << 1463124825.57396507 Communicate (3241.14078s) stopped
T02 << 1463124825.57400203 Hamiltonian (21089.54567s) stopped
T02 >> 1463124825.57402706 LCAO eigensolver (34762.78294s) started
T02 >> 1463124825.57404089 Potential matrix (730.62617s) started
T02 << 1463124827.01303196 Potential matrix (732.06516s) stopped
T02 >> 1463124827.01311493 DistributedAtomicCorrection (403.16608s) started
T02 << 1463124827.86873889 DistributedAtomicCorrection (404.02170s) stopped
T02 >> 1463124827.86888289 Distribute overlap matrix (3612.54154s) started
T02 >> 1463124827.86890888 blocked summation (2729.43848s) started
T02 << 1463124834.12506104 blocked summation (2735.69463s) stopped
T02 >> 1463124834.13429403 Scalapack redistribute (878.21249s) started
T02 << 1463124835.24425912 Scalapack redistribute (879.32245s) stopped
T02 << 1463124835.24436688 Distribute overlap matrix (3619.91703s) stopped
T02 >> 1463124835.24872208 Blacs Orbital Layouts (28595.21305s) started
T02 >> 1463124835.25654292 General diagonalize (28432.83426s) started
T02 << 1463124893.25753093 General diagonalize (28490.83524s) stopped
T02 >> 1463124893.25758195 Redistribute coefs (2.46574s) started
T02 << 1463124893.26274109 Redistribute coefs (2.47090s) stopped
T02 >> 1463124893.26278806 Send coefs to domains (155.52134s) started
T02 << 1463124893.37445402 Send coefs to domains (155.63301s) stopped
T02 << 1463124893.37472796 Blacs Orbital Layouts (28653.33905s) stopped
T02 >> 1463124893.37477398 Calculate projections (1418.78071s) started
T02 << 1463124896.22989106 Calculate projections (1421.63583s) stopped
T02 << 1463124896.23010111 LCAO eigensolver (34833.43902s) stopped
T02 << 1463124897.32653093 SCF-cycle (64339.41322s) stopped
T02 >> 1463124901.89335489 Force calculation (8303.91952s) started
T02 >> 1463124901.89339995 LCAO forces (6697.73944s) started
T02 >> 1463124901.89375591 Initial (0.00220s) started
T02 << 1463124901.89376712 Initial (0.00221s) stopped
T02 >> 1463124901.90087509 Get density matrix (3573.87437s) started
T02 << 1463124911.15722990 Get density matrix (3583.13073s) stopped
T02 >> 1463124911.15731311 Potential (935.08797s) started
T02 << 1463124920.81248498 Potential (944.74315s) stopped
T02 >> 1463124920.81255603 Get density matrix (3583.13080s) started
T02 << 1463124948.95330095 Get density matrix (3611.27154s) stopped
T02 >> 1463124948.95336699 Prepare TCI loop (256.09359s) started
T02 >> 1463124948.95387292 Get neighbors (208.43503s) started
T02 << 1463124951.32056999 Get neighbors (210.80173s) stopped
T02 >> 1463124951.32089996 broadcast dH (47.54532s) started
T02 << 1463124951.99946308 broadcast dH (48.22388s) stopped
T02 << 1463124951.99951291 Prepare TCI loop (259.13974s) stopped
T02 >> 1463124951.99953294 Not so complicated loop (619.65018s) started
T02 << 1463124958.81754398 Not so complicated loop (626.46819s) stopped
T02 >> 1463124958.96867490 Complicated loop (1298.18917s) started
T02 << 1463124972.92390394 Complicated loop (1312.14440s) stopped
T02 >> 1463124972.93657708 Wait for sum (0.01053s) started
T02 << 1463124972.93667507 Wait for sum (0.01063s) stopped
T02 << 1463124972.93669009 LCAO forces (6768.78273s) stopped
T02 << 1463124990.03768897 Force calculation (8392.06386s) stopped
T02 >> 1463124990.05790591 Initialization (13692.67563s) started
T02 << 1463124990.05810809 Initialization (13692.67583s) stopped
T02 >> 1463124990.05837989 Initialization (13692.67585s) started
T02 << 1463124990.05852103 Initialization (13692.67599s) stopped
T02 >> 1463124990.05865693 Initialization (13692.67600s) started
T02 << 1463124990.05879998 Initialization (13692.67615s) stopped
T02 >> 1463125010.41103506 Initialization (13692.67617s) started
T02 >> 1463125010.47403097 Basic WFS set positions (13.39580s) started
T02 >> 1463125010.47405910 Redistribute (0.03421s) started
T02 << 1463125010.47419596 Redistribute (0.03435s) stopped
T02 << 1463125010.64392996 Basic WFS set positions (13.56570s) stopped
T02 >> 1463125010.64398789 Basis functions set positions (217.17280s) started
T02 << 1463125013.00507689 Basis functions set positions (219.53389s) stopped
T02 >> 1463125013.00960708 TCI: Calculate S, T, P (2029.03410s) started
T02 << 1463125036.43187499 TCI: Calculate S, T, P (2052.45636s) stopped
T02 >> 1463125036.43201494 blocked summation (3784.42220s) started
T02 << 1463125085.85248995 blocked summation (3833.84267s) stopped
T02 >> 1463125085.86199999 Scalapack redistribute (508.31904s) started
T02 << 1463125090.53994703 Scalapack redistribute (512.99698s) stopped
T02 >> 1463125090.54103303 blocked summation (3833.84272s) started
T02 << 1463125091.46570992 blocked summation (3834.76739s) stopped
T02 >> 1463125091.47482896 Scalapack redistribute (512.99702s) started
T02 << 1463125091.86325502 Scalapack redistribute (513.38545s) stopped
T02 >> 1463125091.86565495 Redistribute (0.14294s) started
T02 << 1463125091.86650395 Redistribute (0.14379s) stopped
T02 >> 1463125093.77789307 Redistribute (0.14381s) started
T02 << 1463125093.77857304 Redistribute (0.14449s) stopped
T02 >> 1463125093.79938197 LCAO WFS Initialize (6945.50101s) started
T02 >> 1463125093.79942703 Density initialize from wavefunctions (1393.88957s) started
T02 >> 1463125093.80405498 Calculate density matrix (956.71916s) started
T02 << 1463125103.67906690 Calculate density matrix (966.59417s) stopped
T02 >> 1463125103.67913508 Construct density (128.54078s) started
T02 << 1463125105.01515603 Construct density (129.87680s) stopped
T02 >> 1463125105.02961707 Symmetrize density (0.00784s) started
T02 << 1463125105.02969003 Symmetrize density (0.00791s) stopped
T02 << 1463125108.28482199 Density initialize from wavefunctions (1408.37496s) stopped
T02 >> 1463125108.28527999 Hamiltonian (5550.60314s) started
T02 >> 1463125108.28530908 vbar (2.31436s) started
T02 << 1463125108.31805396 vbar (2.34711s) stopped
T02 >> 1463125108.31823111 XC 3D grid (2692.77746s) started
T02 >> 1463125108.76194191 van der Waals (2605.52148s) started
T02 >> 1463125108.86581993 semilocal (529.12659s) started
T02 << 1463125114.29964209 semilocal (534.56041s) stopped
T02 >> 1463125114.37171006 redistribute (259.37808s) started
T02 << 1463125115.30861092 redistribute (260.31499s) stopped
T02 >> 1463125115.30866504 libvdwxc nonlocal (1799.88920s) started
T02 << 1463125134.17631292 libvdwxc nonlocal (1818.75684s) stopped
T02 >> 1463125134.17641401 redistribute (260.31502s) started
T02 << 1463125135.73850489 redistribute (261.87712s) stopped
T02 << 1463125135.73950696 van der Waals (2632.49905s) stopped
T02 << 1463125136.16862798 XC 3D grid (2720.62786s) stopped
T02 >> 1463125136.16869497 Poisson (990.09286s) started
T02 << 1463125146.07714009 Poisson (1000.00131s) stopped
T02 >> 1463125146.07723904 Hartree integrate/restrict (37.10799s) started
T02 << 1463125146.11685705 Hartree integrate/restrict (37.14761s) stopped
T02 >> 1463125146.11696291 Hartree integrate/restrict (37.14768s) started
T02 << 1463125146.52278304 Hartree integrate/restrict (37.55350s) stopped
T02 >> 1463125146.52285790 Atomic (1044.53565s) started
T02 >> 1463125146.52682590 XC Correction (0.00378s) started
T02 << 1463125146.52685404 XC Correction (0.00381s) stopped
T02 << 1463125158.89685202 Atomic (1056.90965s) stopped
T02 >> 1463125158.89704394 Communicate (783.71648s) started
T02 << 1463125170.53807592 Communicate (795.35751s) stopped
T02 << 1463125170.53811693 Hamiltonian (5612.85598s) stopped
T02 << 1463125170.53813100 LCAO WFS Initialize (7022.23976s) stopped
T02 << 1463125170.55062389 Initialization (13852.81576s) stopped
T02 >> 1463125170.57872391 SCF-cycle (64339.41324s) started
T02 >> 1463125170.57877707 LCAO eigensolver (34833.43904s) started
T02 >> 1463125170.57879090 Potential matrix (732.06521s) started
T02 << 1463125172.00770211 Potential matrix (733.49412s) stopped
T02 >> 1463125172.00777292 DistributedAtomicCorrection (404.02175s) started
T02 << 1463125172.85678291 DistributedAtomicCorrection (404.87076s) stopped
T02 >> 1463125172.85682797 Distribute overlap matrix (3619.91704s) started
T02 >> 1463125172.85688090 blocked summation (2735.69467s) started
T02 << 1463125179.33003306 blocked summation (2742.16782s) stopped
T02 >> 1463125179.33965802 Scalapack redistribute (879.32252s) started
T02 << 1463125180.27287698 Scalapack redistribute (880.25574s) stopped
T02 << 1463125180.27297091 Distribute overlap matrix (3627.33318s) stopped
T02 >> 1463125180.27756405 Blacs Orbital Layouts (28653.33907s) started
T02 >> 1463125180.28542805 General diagonalize (28490.83528s) started
T02 << 1463125238.74311900 General diagonalize (28549.29298s) stopped
T02 >> 1463125238.74317193 Redistribute coefs (2.47093s) started
T02 << 1463125238.74885011 Redistribute coefs (2.47661s) stopped
T02 >> 1463125238.74889803 Send coefs to domains (155.63305s) started
T02 << 1463125238.86900496 Send coefs to domains (155.75316s) stopped
T02 << 1463125238.86929798 Blacs Orbital Layouts (28711.93081s) stopped
T02 >> 1463125238.86933398 Calculate projections (1421.63589s) started
T02 << 1463125241.72113109 Calculate projections (1424.48769s) stopped
T02 << 1463125241.72156596 LCAO eigensolver (34904.58183s) stopped
T02 >> 1463125242.81592703 Density (7775.93707s) started
T02 >> 1463125242.81594300 Pseudo density (6423.40216s) started
T02 >> 1463125242.81964588 Calculate density matrix (5864.41819s) started
T02 << 1463125257.40498400 Calculate density matrix (5879.00353s) stopped
T02 >> 1463125257.40507507 Construct density (550.68757s) started
T02 << 1463125258.73966193 Construct density (552.02215s) stopped
T02 >> 1463125258.75355506 Symmetrize density (0.03396s) started
T02 << 1463125258.75362206 Symmetrize density (0.03403s) stopped
T02 << 1463125258.75561404 Pseudo density (6439.34183s) stopped
T02 >> 1463125258.75568700 Atomic density matrices (1184.83350s) started
T02 << 1463125261.60663700 Atomic density matrices (1187.68445s) stopped
T02 >> 1463125261.60669589 Multipole moments (5.23918s) started
T02 << 1463125261.62216210 Multipole moments (5.25465s) stopped
T02 >> 1463125261.62218809 Normalize (2.62111s) started
T02 << 1463125261.62796593 Normalize (2.62689s) stopped
T02 >> 1463125261.62804508 Mix (159.80761s) started
T02 << 1463125262.00429893 Mix (160.18386s) stopped
T02 << 1463125262.00441790 Density (7795.12556s) stopped
T02 >> 1463125262.00446701 Hamiltonian (21089.54569s) started
T02 >> 1463125262.00449109 vbar (9.89599s) started
T02 << 1463125262.02947402 vbar (9.92097s) stopped
T02 >> 1463125262.02956891 XC 3D grid (11418.39804s) started
T02 >> 1463125262.51290989 van der Waals (11046.51625s) started
T02 >> 1463125262.61457300 semilocal (2222.15637s) started
T02 << 1463125268.07977200 semilocal (2227.62157s) stopped
T02 >> 1463125268.14609289 redistribute (1126.83452s) started
T02 << 1463125269.09452391 redistribute (1127.78296s) stopped
T02 >> 1463125269.09468389 libvdwxc nonlocal (7624.74660s) started
T02 << 1463125288.00306392 libvdwxc nonlocal (7643.65498s) stopped
T02 >> 1463125288.00314689 redistribute (1127.78300s) started
T02 << 1463125289.74238706 redistribute (1129.52224s) stopped
T02 << 1463125289.74359989 van der Waals (11073.74694s) stopped
T02 << 1463125290.17477012 XC 3D grid (11446.54324s) stopped
T02 >> 1463125290.17482400 Poisson (2086.27344s) started
T02 << 1463125294.56380010 Poisson (2090.66242s) stopped
T02 >> 1463125294.56387591 Hartree integrate/restrict (156.51013s) started
T02 << 1463125294.60294390 Hartree integrate/restrict (156.54920s) stopped
T02 >> 1463125294.60301304 Hartree integrate/restrict (156.54924s) started
T02 << 1463125294.92851090 Hartree integrate/restrict (156.87474s) stopped
T02 >> 1463125294.92860699 Atomic (4177.20792s) started
T02 >> 1463125294.93236899 XC Correction (0.01517s) started
T02 << 1463125294.93239689 XC Correction (0.01520s) stopped
T02 << 1463125307.34807110 Atomic (4189.62738s) stopped
T02 >> 1463125307.34823108 Communicate (3241.14080s) started
T02 << 1463125318.85035205 Communicate (3252.64292s) stopped
T02 << 1463125318.85037804 Hamiltonian (21146.39160s) stopped
T02 >> 1463125318.85040092 LCAO eigensolver (34904.58184s) started
T02 >> 1463125318.85041404 Potential matrix (733.49416s) started
T02 << 1463125320.28110099 Potential matrix (734.92485s) stopped
T02 >> 1463125320.28118896 DistributedAtomicCorrection (404.87079s) started
T02 << 1463125321.17723203 DistributedAtomicCorrection (405.76684s) stopped
T02 >> 1463125321.17735910 Distribute overlap matrix (3627.33320s) started
T02 >> 1463125321.17738605 blocked summation (2742.16786s) started
T02 << 1463125327.57372594 blocked summation (2748.56420s) stopped
T02 >> 1463125327.58295393 Scalapack redistribute (880.25579s) started
T02 << 1463125328.52348709 Scalapack redistribute (881.19633s) stopped
T02 << 1463125328.52363992 Distribute overlap matrix (3634.67948s) stopped
T02 >> 1463125328.52801991 Blacs Orbital Layouts (28711.93083s) started
T02 >> 1463125328.53578401 General diagonalize (28549.29302s) started
T02 << 1463125385.81186700 General diagonalize (28606.56910s) stopped
T02 >> 1463125385.81191993 Redistribute coefs (2.47665s) started
T02 << 1463125385.81693697 Redistribute coefs (2.48167s) stopped
T02 >> 1463125385.81698704 Send coefs to domains (155.75323s) started
T02 << 1463125386.24549103 Send coefs to domains (156.18173s) stopped
T02 << 1463125386.24571609 Blacs Orbital Layouts (28769.64852s) stopped
T02 >> 1463125386.24576402 Calculate projections (1424.48775s) started
T02 << 1463125389.10032797 Calculate projections (1427.34232s) stopped
T02 << 1463125389.10054111 LCAO eigensolver (34974.83198s) stopped
T02 >> 1463125390.18603110 Density (7795.12558s) started
T02 >> 1463125390.18604708 Pseudo density (6439.34189s) started
T02 >> 1463125390.18868089 Calculate density matrix (5879.00359s) started
T02 << 1463125404.56406403 Calculate density matrix (5893.37897s) stopped
T02 >> 1463125404.56413388 Construct density (552.02222s) started
T02 << 1463125405.89407802 Construct density (553.35216s) stopped
T02 >> 1463125405.90781403 Symmetrize density (0.03405s) started
T02 << 1463125405.90788293 Symmetrize density (0.03412s) stopped
T02 << 1463125405.90988207 Pseudo density (6455.06573s) stopped
T02 >> 1463125405.90995097 Atomic density matrices (1187.68448s) started
T02 << 1463125408.77951503 Atomic density matrices (1190.55404s) stopped
T02 >> 1463125408.77957010 Multipole moments (5.25466s) started
T02 << 1463125408.79692793 Multipole moments (5.27202s) stopped
T02 >> 1463125408.79695201 Normalize (2.62695s) started
T02 << 1463125408.80281401 Normalize (2.63281s) stopped
T02 >> 1463125408.80295992 Mix (160.18398s) started
T02 << 1463125409.23987389 Mix (160.62089s) stopped
T02 << 1463125409.23993492 Density (7814.17948s) stopped
T02 >> 1463125409.23996401 Hamiltonian (21146.39161s) started
T02 >> 1463125409.23997903 vbar (9.92102s) started
T02 << 1463125409.26515198 vbar (9.94620s) stopped
T02 >> 1463125409.26528192 XC 3D grid (11446.54328s) started
T02 >> 1463125409.78299093 van der Waals (11073.74699s) started
T02 >> 1463125409.88692188 semilocal (2227.62162s) started
T02 << 1463125415.31400609 semilocal (2233.04871s) stopped
T02 >> 1463125415.38408089 redistribute (1129.52230s) started
T02 << 1463125416.37744808 redistribute (1130.51566s) stopped
T02 >> 1463125416.37760711 libvdwxc nonlocal (7643.65503s) started
T02 << 1463125435.23196197 libvdwxc nonlocal (7662.50939s) stopped
T02 >> 1463125435.23203993 redistribute (1130.51570s) started
T02 << 1463125436.80108309 redistribute (1132.08475s) stopped
T02 << 1463125436.80263805 van der Waals (11100.76663s) stopped
T02 << 1463125437.22420406 XC 3D grid (11474.50220s) stopped
T02 >> 1463125437.22425699 Poisson (2090.66247s) started
T02 << 1463125443.27279305 Poisson (2096.71101s) stopped
T02 >> 1463125443.27285004 Hartree integrate/restrict (156.87478s) started
T02 << 1463125443.31526399 Hartree integrate/restrict (156.91720s) stopped
T02 >> 1463125443.31533003 Hartree integrate/restrict (156.91724s) started
T02 << 1463125443.64912605 Hartree integrate/restrict (157.25103s) stopped
T02 >> 1463125443.64919901 Atomic (4189.62740s) started
T02 >> 1463125443.65214610 XC Correction (0.01521s) started
T02 << 1463125443.65216899 XC Correction (0.01523s) stopped
T02 << 1463125456.06791091 Atomic (4202.04612s) stopped
T02 >> 1463125456.06803393 Communicate (3252.64294s) started
T02 << 1463125467.66093993 Communicate (3264.23585s) stopped
T02 << 1463125467.66096807 Hamiltonian (21204.81261s) stopped
T02 >> 1463125467.66099000 LCAO eigensolver (34974.83200s) started
T02 >> 1463125467.66100192 Potential matrix (734.92490s) started
T02 << 1463125469.09570193 Potential matrix (736.35960s) stopped
T02 >> 1463125469.09577203 DistributedAtomicCorrection (405.76688s) started
T02 << 1463125469.93548489 DistributedAtomicCorrection (406.60659s) stopped
T02 >> 1463125469.93558693 Distribute overlap matrix (3634.67949s) started
T02 >> 1463125469.93561411 blocked summation (2748.56423s) started
T02 << 1463125476.37323809 blocked summation (2755.00186s) stopped
T02 >> 1463125476.38325000 Scalapack redistribute (881.19642s) started
T02 << 1463125477.34272003 Scalapack redistribute (882.15589s) stopped
T02 << 1463125477.34278893 Distribute overlap matrix (3642.08669s) stopped
T02 >> 1463125477.34725094 Blacs Orbital Layouts (28769.64854s) started
T02 >> 1463125477.35504794 General diagonalize (28606.56914s) started
T02 << 1463125535.03386092 General diagonalize (28664.24796s) stopped
T02 >> 1463125535.03390193 Redistribute coefs (2.48171s) started
T02 << 1463125535.03856492 Redistribute coefs (2.48637s) stopped
T02 >> 1463125535.03860402 Send coefs to domains (156.18178s) started
T02 << 1463125536.21541095 Send coefs to domains (157.35859s) stopped
T02 << 1463125536.21563911 Blacs Orbital Layouts (28828.51693s) stopped
T02 >> 1463125536.21568394 Calculate projections (1427.34238s) started
T02 << 1463125539.08540511 Calculate projections (1430.21210s) stopped
T02 << 1463125539.08558512 LCAO eigensolver (35046.25660s) stopped
T02 >> 1463125540.16327810 Density (7814.17950s) started
T02 >> 1463125540.16329288 Pseudo density (6455.06578s) started
T02 >> 1463125540.16614389 Calculate density matrix (5893.37902s) started
T02 << 1463125554.45328903 Calculate density matrix (5907.66617s) stopped
T02 >> 1463125554.45337796 Construct density (553.35222s) started
T02 << 1463125555.79350090 Construct density (554.69234s) stopped
T02 >> 1463125555.80986595 Symmetrize density (0.03413s) started
T02 << 1463125555.80992007 Symmetrize density (0.03419s) stopped
T02 << 1463125555.81219196 Pseudo density (6470.71468s) stopped
T02 >> 1463125555.81224704 Atomic density matrices (1190.55407s) started
T02 << 1463125558.75925112 Atomic density matrices (1193.50108s) stopped
T02 >> 1463125558.75930095 Multipole moments (5.27204s) started
T02 << 1463125558.77550912 Multipole moments (5.28825s) stopped
T02 >> 1463125558.77553201 Normalize (2.63293s) started
T02 << 1463125558.78178906 Normalize (2.63919s) stopped
T02 >> 1463125558.78182793 Mix (160.62095s) started
T02 << 1463125559.18337989 Mix (161.02250s) stopped
T02 << 1463125559.18342090 Density (7833.19964s) stopped
T02 >> 1463125559.18344498 Hamiltonian (21204.81263s) started
T02 >> 1463125559.18345904 vbar (9.94627s) started
T02 << 1463125559.20698094 vbar (9.96980s) stopped
T02 >> 1463125559.20716095 XC 3D grid (11474.50225s) started
T02 >> 1463125559.66815710 van der Waals (11100.76669s) started
T02 >> 1463125559.77527905 semilocal (2233.04881s) started
T02 << 1463125565.26710510 semilocal (2238.54064s) stopped
T02 >> 1463125565.33533001 redistribute (1132.08481s) started
T02 << 1463125566.21923494 redistribute (1132.96871s) stopped
T02 >> 1463125566.21934700 libvdwxc nonlocal (7662.50944s) started
T02 << 1463125584.70119405 libvdwxc nonlocal (7680.99129s) stopped
T02 >> 1463125584.70126200 redistribute (1132.96875s) started
T02 << 1463125586.50924492 redistribute (1134.77673s) stopped
T02 << 1463125586.51046610 van der Waals (11127.60900s) stopped
T02 << 1463125586.93552899 XC 3D grid (11502.23061s) stopped
T02 >> 1463125586.93557501 Poisson (2096.71105s) started
T02 << 1463125591.60747790 Poisson (2101.38295s) stopped
T02 >> 1463125591.60757494 Hartree integrate/restrict (157.25107s) started
T02 << 1463125591.64367890 Hartree integrate/restrict (157.28717s) stopped
T02 >> 1463125591.64374590 Hartree integrate/restrict (157.28721s) started
T02 << 1463125591.98027611 Hartree integrate/restrict (157.62374s) stopped
T02 >> 1463125591.98035598 Atomic (4202.04614s) started
T02 >> 1463125591.98313689 XC Correction (0.01525s) started
T02 << 1463125591.98315406 XC Correction (0.01526s) stopped
T02 << 1463125604.26241493 Atomic (4214.32820s) stopped
T02 >> 1463125604.26254106 Communicate (3264.23587s) started
T02 << 1463125615.84481406 Communicate (3275.81814s) stopped
T02 << 1463125615.84485006 Hamiltonian (21261.47403s) stopped
T02 >> 1463125615.84487605 LCAO eigensolver (35046.25662s) started
T02 >> 1463125615.84488893 Potential matrix (736.35964s) started
T02 << 1463125617.28644395 Potential matrix (737.80119s) stopped
T02 >> 1463125617.28651309 DistributedAtomicCorrection (406.60663s) started
T02 << 1463125618.15070510 DistributedAtomicCorrection (407.47082s) stopped
T02 >> 1463125618.15081692 Distribute overlap matrix (3642.08670s) started
T02 >> 1463125618.15084004 blocked summation (2755.00189s) started
T02 << 1463125624.55217004 blocked summation (2761.40322s) stopped
T02 >> 1463125624.56148100 Scalapack redistribute (882.15592s) started
T02 << 1463125625.58793402 Scalapack redistribute (883.18238s) stopped
T02 << 1463125625.58802199 Distribute overlap matrix (3649.52391s) stopped
T02 >> 1463125625.59240890 Blacs Orbital Layouts (28828.51695s) started
T02 >> 1463125625.60019207 General diagonalize (28664.24799s) started
T02 << 1463125683.97555590 General diagonalize (28722.62335s) stopped
T02 >> 1463125683.97560811 Redistribute coefs (2.48640s) started
T02 << 1463125683.98110604 Redistribute coefs (2.49190s) stopped
T02 >> 1463125683.98115301 Send coefs to domains (157.35865s) started
T02 << 1463125684.27065110 Send coefs to domains (157.64815s) stopped
T02 << 1463125684.27098107 Blacs Orbital Layouts (28887.19552s) stopped
T02 >> 1463125684.27103090 Calculate projections (1430.21215s) started
T02 << 1463125687.13233209 Calculate projections (1433.07345s) stopped
T02 << 1463125687.13277197 LCAO eigensolver (35117.54451s) stopped
T02 >> 1463125688.22130394 Density (7833.19965s) started
T02 >> 1463125688.22131991 Pseudo density (6470.71473s) started
T02 >> 1463125688.22441292 Calculate density matrix (5907.66623s) started
T02 << 1463125702.58585310 Calculate density matrix (5922.02767s) stopped
T02 >> 1463125702.58593297 Construct density (554.69239s) started
T02 << 1463125703.92373204 Construct density (556.03019s) stopped
T02 >> 1463125703.93829894 Symmetrize density (0.03420s) started
T02 << 1463125703.93836498 Symmetrize density (0.03427s) stopped
T02 << 1463125703.94034600 Pseudo density (6486.43375s) stopped
T02 >> 1463125703.94040895 Atomic density matrices (1193.50110s) started
T02 << 1463125706.83956194 Atomic density matrices (1196.40026s) stopped
T02 >> 1463125706.83961606 Multipole moments (5.28826s) started
T02 << 1463125706.85515904 Multipole moments (5.30381s) stopped
T02 >> 1463125706.85518408 Normalize (2.63922s) started
T02 << 1463125706.86105704 Normalize (2.64509s) stopped
T02 >> 1463125706.86115503 Mix (161.02254s) started
T02 << 1463125707.37260389 Mix (161.53399s) stopped
T02 << 1463125707.37267804 Density (7852.35103s) stopped
T02 >> 1463125707.37270689 Hamiltonian (21261.47405s) started
T02 >> 1463125707.37272310 vbar (9.96990s) started
T02 << 1463125707.39419198 vbar (9.99137s) stopped
T02 >> 1463125707.39429498 XC 3D grid (11502.23065s) started
T02 >> 1463125707.84151793 van der Waals (11127.60904s) started
T02 >> 1463125707.94718003 semilocal (2238.54068s) started
T02 << 1463125713.39613104 semilocal (2243.98963s) stopped
T02 >> 1463125713.46504498 redistribute (1134.77678s) started
T02 << 1463125714.39604902 redistribute (1135.70778s) stopped
T02 >> 1463125714.39616299 libvdwxc nonlocal (7680.99134s) started
T02 << 1463125732.96041608 libvdwxc nonlocal (7699.55559s) stopped
T02 >> 1463125732.96048594 redistribute (1135.70782s) started
T02 << 1463125734.90355110 redistribute (1137.65088s) stopped
T02 << 1463125734.90564394 van der Waals (11154.67317s) stopped
T02 << 1463125735.31923294 XC 3D grid (11530.15559s) stopped
T02 >> 1463125735.31929493 Poisson (2101.38303s) started
T02 << 1463125740.26390004 Poisson (2106.32764s) stopped
T02 >> 1463125740.26396298 Hartree integrate/restrict (157.62378s) started
T02 << 1463125740.30083394 Hartree integrate/restrict (157.66065s) stopped
T02 >> 1463125740.30098701 Hartree integrate/restrict (157.66075s) started
T02 << 1463125740.70903993 Hartree integrate/restrict (158.06880s) stopped
T02 >> 1463125740.70911908 Atomic (4214.32823s) started
T02 >> 1463125740.71188903 XC Correction (0.01528s) started
T02 << 1463125740.71190691 XC Correction (0.01530s) stopped
T02 << 1463125752.47371602 Atomic (4226.09282s) stopped
T02 >> 1463125752.47383904 Communicate (3275.81816s) started
T02 << 1463125764.10057402 Communicate (3287.44490s) stopped
T02 << 1463125764.10060501 Hamiltonian (21318.20194s) stopped
T02 >> 1463125764.10063100 LCAO eigensolver (35117.54453s) started
T02 >> 1463125764.10064292 Potential matrix (737.80123s) started
T02 << 1463125765.52480102 Potential matrix (739.22539s) stopped
T02 >> 1463125765.52487111 DistributedAtomicCorrection (407.47086s) started
T02 << 1463125766.38921309 DistributedAtomicCorrection (408.33520s) stopped
T02 >> 1463125766.38932395 Distribute overlap matrix (3649.52392s) started
T02 >> 1463125766.38934708 blocked summation (2761.40325s) started
T02 << 1463125772.84320092 blocked summation (2767.85711s) stopped
T02 >> 1463125772.85396504 Scalapack redistribute (883.18243s) started
T02 << 1463125773.85735393 Scalapack redistribute (884.18582s) stopped
T02 << 1463125773.85745597 Distribute overlap matrix (3656.99205s) stopped
T02 >> 1463125773.86246109 Blacs Orbital Layouts (28887.19554s) started
T02 >> 1463125773.87044096 General diagonalize (28722.62340s) started
T02 << 1463125832.13410592 General diagonalize (28780.88706s) stopped
T02 >> 1463125832.13414907 Redistribute coefs (2.49193s) started
T02 << 1463125832.13928795 Redistribute coefs (2.49707s) stopped
T02 >> 1463125832.13932800 Send coefs to domains (157.64820s) started
T02 << 1463125832.25387812 Send coefs to domains (157.76275s) stopped
T02 << 1463125832.25406098 Blacs Orbital Layouts (28945.58714s) stopped
T02 >> 1463125832.25410390 Calculate projections (1433.07350s) started
T02 << 1463125835.12424588 Calculate projections (1435.94365s) stopped
T02 << 1463125835.12458992 LCAO eigensolver (35188.56849s) stopped
T02 << 1463125836.18869495 SCF-cycle (65005.02321s) stopped
T02 >> 1463125840.70951891 Force calculation (8392.06388s) started
T02 >> 1463125840.70955491 LCAO forces (6768.78274s) started
T02 >> 1463125840.70989609 Initial (0.00222s) started
T02 << 1463125840.70990705 Initial (0.00223s) stopped
T02 >> 1463125840.71732211 Get density matrix (3611.27158s) started
T02 << 1463125849.92239404 Get density matrix (3620.47665s) stopped
T02 >> 1463125849.92245412 Potential (944.74320s) started
T02 << 1463125859.59398007 Potential (954.41472s) stopped
T02 >> 1463125859.59403610 Get density matrix (3620.47670s) started
T02 << 1463125888.64454198 Get density matrix (3649.52720s) stopped
T02 >> 1463125888.64459896 Prepare TCI loop (259.13975s) started
T02 >> 1463125888.64514399 Get neighbors (210.80179s) started
T02 << 1463125890.67145395 Get neighbors (212.82810s) stopped
T02 >> 1463125890.67205501 broadcast dH (48.22391s) started
T02 << 1463125891.75182199 broadcast dH (49.30368s) stopped
T02 << 1463125891.75186491 Prepare TCI loop (262.24702s) stopped
T02 >> 1463125891.75188398 Not so complicated loop (626.46823s) started
T02 << 1463125898.11199594 Not so complicated loop (632.82835s) stopped
T02 >> 1463125898.23583102 Complicated loop (1312.14444s) started
T02 << 1463125911.54793501 Complicated loop (1325.45655s) stopped
T02 >> 1463125911.55952096 Wait for sum (0.01064s) started
T02 << 1463125911.55961108 Wait for sum (0.01074s) stopped
T02 << 1463125911.55962992 LCAO forces (6839.63281s) stopped
T02 << 1463125928.77320504 Force calculation (8480.12757s) stopped
T02 >> 1463125928.79157209 Initialization (13852.81577s) started
T02 << 1463125928.79175401 Initialization (13852.81595s) stopped
T02 >> 1463125928.79205489 Initialization (13852.81597s) started
T02 << 1463125928.79219198 Initialization (13852.81611s) stopped
T02 >> 1463125928.79232407 Initialization (13852.81612s) started
T02 << 1463125928.79245806 Initialization (13852.81626s) stopped
T02 >> 1463125949.03823900 Initialization (13852.81628s) started
T02 >> 1463125949.20677710 Basic WFS set positions (13.56573s) started
T02 >> 1463125949.20680094 Redistribute (0.03436s) started
T02 << 1463125949.20692992 Redistribute (0.03449s) stopped
T02 << 1463125949.37590504 Basic WFS set positions (13.73486s) stopped
T02 >> 1463125949.37595010 Basis functions set positions (219.53392s) started
T02 << 1463125951.79850197 Basis functions set positions (221.95647s) stopped
T02 >> 1463125951.80284691 TCI: Calculate S, T, P (2052.45640s) started
T02 << 1463125974.47218394 TCI: Calculate S, T, P (2075.12574s) stopped
T02 >> 1463125974.47229600 blocked summation (3834.76743s) started
T02 << 1463126025.10245991 blocked summation (3885.39760s) stopped
T02 >> 1463126025.11172891 Scalapack redistribute (513.38549s) started
T02 << 1463126030.04249597 Scalapack redistribute (518.31626s) stopped
T02 >> 1463126030.04355192 blocked summation (3885.39763s) started
T02 << 1463126030.94921207 blocked summation (3886.30329s) stopped
T02 >> 1463126030.95971107 Scalapack redistribute (518.31629s) started
T02 << 1463126031.40487790 Scalapack redistribute (518.76146s) stopped
T02 >> 1463126031.40691090 Redistribute (0.14451s) started
T02 << 1463126031.40770507 Redistribute (0.14530s) stopped
T02 >> 1463126033.21167803 Redistribute (0.14532s) started
T02 << 1463126033.21230006 Redistribute (0.14594s) stopped
T02 >> 1463126033.22696805 LCAO WFS Initialize (7022.23978s) started
T02 >> 1463126033.22703099 Density initialize from wavefunctions (1408.37502s) started
T02 >> 1463126033.23339605 Calculate density matrix (966.59422s) started
T02 << 1463126044.18968797 Calculate density matrix (977.55051s) stopped
T02 >> 1463126044.18978500 Construct density (129.87686s) started
T02 << 1463126045.52187705 Construct density (131.20895s) stopped
T02 >> 1463126045.53795910 Symmetrize density (0.00793s) started
T02 << 1463126045.53802705 Symmetrize density (0.00800s) stopped
T02 << 1463126048.81230092 Density initialize from wavefunctions (1423.96029s) stopped
T02 >> 1463126048.81260395 Hamiltonian (5612.85599s) started
T02 >> 1463126048.81266499 vbar (2.34720s) started
T02 << 1463126048.84929895 vbar (2.38384s) stopped
T02 >> 1463126048.84945798 XC 3D grid (2720.62792s) started
T02 >> 1463126049.28363609 van der Waals (2632.49908s) started
T02 >> 1463126049.38945198 semilocal (534.56049s) started
T02 << 1463126054.86190701 semilocal (540.03294s) stopped
T02 >> 1463126054.92775607 redistribute (261.87718s) started
T02 << 1463126055.82731795 redistribute (262.77674s) stopped
T02 >> 1463126055.82736897 libvdwxc nonlocal (1818.75693s) started
T02 << 1463126074.34059811 libvdwxc nonlocal (1837.27015s) stopped
T02 >> 1463126074.34069705 redistribute (262.77678s) started
T02 << 1463126076.00368500 redistribute (264.43976s) stopped
T02 << 1463126076.00495005 van der Waals (2659.22039s) stopped
T02 << 1463126076.42233610 XC 3D grid (2748.20079s) stopped
T02 >> 1463126076.42238688 Poisson (1000.00138s) started
T02 << 1463126086.16462803 Poisson (1009.74363s) stopped
T02 >> 1463126086.16470098 Hartree integrate/restrict (37.55353s) started
T02 << 1463126086.21905088 Hartree integrate/restrict (37.60788s) stopped
T02 >> 1463126086.21914506 Hartree integrate/restrict (37.60795s) started
T02 << 1463126086.54359198 Hartree integrate/restrict (37.93239s) stopped
T02 >> 1463126086.54368997 Atomic (1056.90967s) started
T02 >> 1463126086.54852295 XC Correction (0.00382s) started
T02 << 1463126086.54855609 XC Correction (0.00386s) stopped
T02 << 1463126099.30010509 Atomic (1069.66608s) stopped
T02 >> 1463126099.30037308 Communicate (795.35754s) started
T02 << 1463126110.46273804 Communicate (806.51991s) stopped
T02 << 1463126110.46278191 Hamiltonian (5674.50617s) stopped
T02 << 1463126110.46279693 LCAO WFS Initialize (7099.47561s) stopped
T02 << 1463126110.47603106 Initialization (14014.25407s) stopped
T02 >> 1463126110.50625396 SCF-cycle (65005.02323s) started
T02 >> 1463126110.50631499 LCAO eigensolver (35188.56851s) started
T02 >> 1463126110.50632906 Potential matrix (739.22543s) started
T02 << 1463126111.93074703 Potential matrix (740.64985s) stopped
T02 >> 1463126111.93085098 DistributedAtomicCorrection (408.33524s) started
T02 << 1463126112.78231812 DistributedAtomicCorrection (409.18670s) stopped
T02 >> 1463126112.78237200 Distribute overlap matrix (3656.99206s) started
T02 >> 1463126112.78243089 blocked summation (2767.85714s) started
T02 << 1463126119.17285109 blocked summation (2774.24756s) stopped
T02 >> 1463126119.18190408 Scalapack redistribute (884.18588s) started
T02 << 1463126120.28742909 Scalapack redistribute (885.29140s) stopped
T02 << 1463126120.28753495 Distribute overlap matrix (3664.49723s) stopped
T02 >> 1463126120.29357910 Blacs Orbital Layouts (28945.58716s) started
T02 >> 1463126120.30213189 General diagonalize (28780.88710s) started
T02 << 1463126176.06344604 General diagonalize (28836.64841s) stopped
T02 >> 1463126176.06349802 Redistribute coefs (2.49710s) started
T02 << 1463126176.06894803 Redistribute coefs (2.50255s) stopped
T02 >> 1463126176.06899595 Send coefs to domains (157.76278s) started
T02 << 1463126176.23814702 Send coefs to domains (157.93193s) stopped
T02 << 1463126176.23862600 Blacs Orbital Layouts (29001.53221s) stopped
T02 >> 1463126176.23866796 Calculate projections (1435.94370s) started
T02 << 1463126179.10595489 Calculate projections (1438.81098s) stopped
T02 << 1463126179.10614896 LCAO eigensolver (35257.16834s) stopped
T02 >> 1463126180.15771294 Density (7852.35104s) started
T02 >> 1463126180.15772891 Pseudo density (6486.43380s) started
T02 >> 1463126180.16111588 Calculate density matrix (5922.02772s) started
T02 << 1463126194.48023200 Calculate density matrix (5936.34683s) stopped
T02 >> 1463126194.48031807 Construct density (556.03025s) started
T02 << 1463126195.81480408 Construct density (557.36473s) stopped
T02 >> 1463126195.83126593 Symmetrize density (0.03429s) started
T02 << 1463126195.83133411 Symmetrize density (0.03436s) stopped
T02 << 1463126195.83362007 Pseudo density (6502.10969s) stopped
T02 >> 1463126195.83369207 Atomic density matrices (1196.40029s) started
T02 << 1463126198.77594900 Atomic density matrices (1199.34254s) stopped
T02 >> 1463126198.77600503 Multipole moments (5.30382s) started
T02 << 1463126198.79142809 Multipole moments (5.31925s) stopped
T02 >> 1463126198.79145193 Normalize (2.64516s) started
T02 << 1463126198.80008698 Normalize (2.65380s) stopped
T02 >> 1463126198.80013990 Mix (161.53406s) started
T02 << 1463126199.21676993 Mix (161.95069s) stopped
T02 << 1463126199.21680999 Density (7871.41014s) stopped
T02 >> 1463126199.21684003 Hamiltonian (21318.20195s) started
T02 >> 1463126199.21685600 vbar (9.99143s) started
T02 << 1463126199.25520897 vbar (10.02978s) stopped
T02 >> 1463126199.25532103 XC 3D grid (11530.15564s) started
T02 >> 1463126199.72681499 van der Waals (11154.67322s) started
T02 >> 1463126199.82862210 semilocal (2243.98969s) started
T02 << 1463126205.28035593 semilocal (2249.44142s) stopped
T02 >> 1463126205.34937096 redistribute (1137.65097s) started
T02 << 1463126206.28419590 redistribute (1138.58580s) stopped
T02 >> 1463126206.28424692 libvdwxc nonlocal (7699.55564s) started
T02 << 1463126224.88881397 libvdwxc nonlocal (7718.16021s) stopped
T02 >> 1463126224.88889003 redistribute (1138.58584s) started
T02 << 1463126226.53920293 redistribute (1140.23615s) stopped
T02 << 1463126226.54135108 van der Waals (11181.48776s) stopped
T02 << 1463126226.94594193 XC 3D grid (11557.84626s) stopped
T02 >> 1463126226.94599295 Poisson (2106.32768s) started
T02 << 1463126231.28314590 Poisson (2110.66484s) stopped
T02 >> 1463126231.28324604 Hartree integrate/restrict (158.06884s) started
T02 << 1463126231.32477307 Hartree integrate/restrict (158.11037s) stopped
T02 >> 1463126231.32482910 Hartree integrate/restrict (158.11040s) started
T02 << 1463126231.65728498 Hartree integrate/restrict (158.44286s) stopped
T02 >> 1463126231.65738702 Atomic (4226.09285s) started
T02 >> 1463126231.66114593 XC Correction (0.01531s) started
T02 << 1463126231.66117597 XC Correction (0.01534s) stopped
T02 << 1463126244.44373012 Atomic (4238.87919s) stopped
T02 >> 1463126244.44389009 Communicate (3287.44492s) started
T02 << 1463126255.54638195 Communicate (3298.54741s) stopped
T02 << 1463126255.54642391 Hamiltonian (21374.53154s) stopped
T02 >> 1463126255.54645205 LCAO eigensolver (35257.16836s) started
T02 >> 1463126255.54646707 Potential matrix (740.64991s) started
T02 << 1463126256.97584605 Potential matrix (742.07929s) stopped
T02 >> 1463126256.97594905 DistributedAtomicCorrection (409.18675s) started
T02 << 1463126257.83197093 DistributedAtomicCorrection (410.04277s) stopped
T02 >> 1463126257.83211803 Distribute overlap matrix (3664.49724s) started
T02 >> 1463126257.83214307 blocked summation (2774.24760s) started
T02 << 1463126264.20889497 blocked summation (2780.62435s) stopped
T02 >> 1463126264.21870303 Scalapack redistribute (885.29148s) started
T02 << 1463126265.22568703 Scalapack redistribute (886.29846s) stopped
T02 << 1463126265.22580504 Distribute overlap matrix (3671.89093s) stopped
T02 >> 1463126265.23028111 Blacs Orbital Layouts (29001.53224s) started
T02 >> 1463126265.23886609 General diagonalize (28836.64845s) started
T02 << 1463126322.73216009 General diagonalize (28894.14175s) stopped
T02 >> 1463126322.73220301 Redistribute coefs (2.50259s) started
T02 << 1463126322.73758006 Redistribute coefs (2.50797s) stopped
T02 >> 1463126322.73761892 Send coefs to domains (157.93201s) started
T02 << 1463126323.11731601 Send coefs to domains (158.31171s) stopped
T02 << 1463126323.11782408 Blacs Orbital Layouts (29059.41978s) stopped
T02 >> 1463126323.11785889 Calculate projections (1438.81104s) started
T02 << 1463126325.98239803 Calculate projections (1441.67558s) stopped
T02 << 1463126325.98281002 LCAO eigensolver (35327.60472s) stopped
T02 >> 1463126327.03970289 Density (7871.41015s) started
T02 >> 1463126327.03971791 Pseudo density (6502.10975s) started
T02 >> 1463126327.04202294 Calculate density matrix (5936.34689s) started
T02 << 1463126341.36296296 Calculate density matrix (5950.66783s) stopped
T02 >> 1463126341.36301899 Construct density (557.36479s) started
T02 << 1463126342.69921207 Construct density (558.70099s) stopped
T02 >> 1463126342.71367192 Symmetrize density (0.03437s) started
T02 << 1463126342.71372700 Symmetrize density (0.03443s) stopped
T02 << 1463126342.71567011 Pseudo density (6517.78570s) stopped
T02 >> 1463126342.71572495 Atomic density matrices (1199.34257s) started
T02 << 1463126345.63176894 Atomic density matrices (1202.25862s) stopped
T02 >> 1463126345.63181901 Multipole moments (5.31926s) started
T02 << 1463126345.64784694 Multipole moments (5.33529s) stopped
T02 >> 1463126345.64787102 Normalize (2.65384s) started
T02 << 1463126345.65366507 Normalize (2.65963s) stopped
T02 >> 1463126345.65373802 Mix (161.95073s) started
T02 << 1463126346.08898997 Mix (162.38599s) stopped
T02 << 1463126346.08903098 Density (7890.45948s) stopped
T02 >> 1463126346.08906102 Hamiltonian (21374.53155s) started
T02 >> 1463126346.08907604 vbar (10.02985s) started
T02 << 1463126346.11590505 vbar (10.05667s) stopped
T02 >> 1463126346.11603189 XC 3D grid (11557.84630s) started
T02 >> 1463126346.60414410 van der Waals (11181.48784s) started
T02 >> 1463126346.71265411 semilocal (2249.44150s) started
T02 << 1463126352.07733393 semilocal (2254.80618s) stopped
T02 >> 1463126352.14649796 redistribute (1140.23624s) started
T02 << 1463126353.14018607 redistribute (1141.22993s) stopped
T02 >> 1463126353.14030099 libvdwxc nonlocal (7718.16026s) started
T02 << 1463126371.55227804 libvdwxc nonlocal (7736.57224s) stopped
T02 >> 1463126371.55233788 redistribute (1141.22996s) started
T02 << 1463126373.63018298 redistribute (1143.30781s) stopped
T02 << 1463126373.63193297 van der Waals (11208.51563s) stopped
T02 << 1463126374.04439998 XC 3D grid (11585.77466s) stopped
T02 >> 1463126374.04444098 Poisson (2110.66491s) started
T02 << 1463126378.43808889 Poisson (2115.05856s) stopped
T02 >> 1463126378.43817806 Hartree integrate/restrict (158.44290s) started
T02 << 1463126378.47354889 Hartree integrate/restrict (158.47827s) stopped
T02 >> 1463126378.47363400 Hartree integrate/restrict (158.47833s) started
T02 << 1463126378.80561399 Hartree integrate/restrict (158.81031s) stopped
T02 >> 1463126378.80572891 Atomic (4238.87922s) started
T02 >> 1463126378.80855489 XC Correction (0.01535s) started
T02 << 1463126378.80857205 XC Correction (0.01537s) stopped
T02 << 1463126391.59065509 Atomic (4251.66414s) stopped
T02 >> 1463126391.59077907 Communicate (3298.54744s) started
T02 << 1463126402.92723489 Communicate (3309.88389s) stopped
T02 << 1463126402.92727304 Hamiltonian (21431.36976s) stopped
T02 >> 1463126402.92729807 LCAO eigensolver (35327.60474s) started
T02 >> 1463126402.92731094 Potential matrix (742.07934s) started
T02 << 1463126404.35931206 Potential matrix (743.51135s) stopped
T02 >> 1463126404.35938501 DistributedAtomicCorrection (410.04281s) started
T02 << 1463126405.21264100 DistributedAtomicCorrection (410.89607s) stopped
T02 >> 1463126405.21275592 Distribute overlap matrix (3671.89094s) started
T02 >> 1463126405.21278000 blocked summation (2780.62439s) started
T02 << 1463126411.67419100 blocked summation (2787.08580s) stopped
T02 >> 1463126411.68356299 Scalapack redistribute (886.29853s) started
T02 << 1463126412.66060996 Scalapack redistribute (887.27558s) stopped
T02 << 1463126412.66070604 Distribute overlap matrix (3679.33889s) stopped
T02 >> 1463126412.66515398 Blacs Orbital Layouts (29059.41980s) started
T02 >> 1463126412.67373490 General diagonalize (28894.14178s) started
T02 << 1463126469.29047608 General diagonalize (28950.75853s) stopped
T02 >> 1463126469.29051900 Redistribute coefs (2.50800s) started
T02 << 1463126469.29542804 Redistribute coefs (2.51291s) stopped
T02 >> 1463126469.29546809 Send coefs to domains (158.31174s) started
T02 << 1463126469.39767194 Send coefs to domains (158.41395s) stopped
T02 << 1463126469.39800406 Blacs Orbital Layouts (29116.15265s) stopped
T02 >> 1463126469.39804196 Calculate projections (1441.67563s) started
T02 << 1463126472.26093698 Calculate projections (1444.53853s) stopped
T02 << 1463126472.26127696 LCAO eigensolver (35396.93872s) stopped
T02 >> 1463126473.31759310 Density (7890.45950s) started
T02 >> 1463126473.31760907 Pseudo density (6517.78575s) started
T02 >> 1463126473.32023406 Calculate density matrix (5950.66787s) started
T02 << 1463126487.66961503 Calculate density matrix (5965.01725s) stopped
T02 >> 1463126487.66967201 Construct density (558.70106s) started
T02 << 1463126489.00573206 Construct density (560.03712s) stopped
T02 >> 1463126489.02011490 Symmetrize density (0.03445s) started
T02 << 1463126489.02017093 Symmetrize density (0.03450s) stopped
T02 << 1463126489.02211189 Pseudo density (6533.49025s) stopped
T02 >> 1463126489.02216601 Atomic density matrices (1202.25864s) started
T02 << 1463126491.95335102 Atomic density matrices (1205.18983s) stopped
T02 >> 1463126491.95340109 Multipole moments (5.33531s) started
T02 << 1463126491.96881199 Multipole moments (5.35072s) stopped
T02 >> 1463126491.96883607 Normalize (2.65968s) started
T02 << 1463126491.97486305 Normalize (2.66571s) stopped
T02 >> 1463126491.97494102 Mix (162.38603s) started
T02 << 1463126492.35875607 Mix (162.76984s) stopped
T02 << 1463126492.35881805 Density (7909.50072s) stopped
T02 >> 1463126492.35884500 Hamiltonian (21431.36978s) started
T02 >> 1463126492.35886002 vbar (10.05675s) started
T02 << 1463126492.37852001 vbar (10.07641s) stopped
T02 >> 1463126492.37861609 XC 3D grid (11585.77470s) started
T02 >> 1463126492.87048197 van der Waals (11208.51568s) started
T02 >> 1463126492.97883391 semilocal (2254.80627s) started
T02 << 1463126498.40704799 semilocal (2260.23448s) stopped
T02 >> 1463126498.48029494 redistribute (1143.30785s) started
T02 << 1463126499.45656490 redistribute (1144.28412s) stopped
T02 >> 1463126499.45668101 libvdwxc nonlocal (7736.57229s) started
T02 << 1463126518.02900410 libvdwxc nonlocal (7755.14461s) stopped
T02 >> 1463126518.02906990 redistribute (1144.28416s) started
T02 << 1463126519.91513491 redistribute (1146.17022s) stopped
T02 << 1463126519.91726899 van der Waals (11235.56247s) stopped
T02 << 1463126520.33118010 XC 3D grid (11613.72726s) stopped
T02 >> 1463126520.33122301 Poisson (2115.05863s) started
T02 << 1463126525.00080490 Poisson (2119.72821s) stopped
T02 >> 1463126525.00088906 Hartree integrate/restrict (158.81037s) started
T02 << 1463126525.04340601 Hartree integrate/restrict (158.85288s) stopped
T02 >> 1463126525.04346895 Hartree integrate/restrict (158.85292s) started
T02 << 1463126525.44585109 Hartree integrate/restrict (159.25531s) stopped
T02 >> 1463126525.44593906 Atomic (4251.66417s) started
T02 >> 1463126525.44926310 XC Correction (0.01538s) started
T02 << 1463126525.44928694 XC Correction (0.01541s) stopped
T02 << 1463126538.00446200 Atomic (4264.22269s) stopped
T02 >> 1463126538.00461411 Communicate (3309.88392s) started
T02 << 1463126549.19121695 Communicate (3321.07052s) stopped
T02 << 1463126549.19125104 Hamiltonian (21488.20218s) stopped
T02 >> 1463126549.19127488 LCAO eigensolver (35396.93873s) started
T02 >> 1463126549.19128799 Potential matrix (743.51139s) started
T02 << 1463126550.62088108 Potential matrix (744.94098s) stopped
T02 >> 1463126550.62096810 DistributedAtomicCorrection (410.89611s) started
T02 << 1463126551.47121191 DistributedAtomicCorrection (411.74635s) stopped
T02 >> 1463126551.47133994 Distribute overlap matrix (3679.33890s) started
T02 >> 1463126551.47136497 blocked summation (2787.08583s) started
T02 << 1463126557.91734600 blocked summation (2793.53181s) stopped
T02 >> 1463126557.92685509 Scalapack redistribute (887.27564s) started
T02 << 1463126558.90106893 Scalapack redistribute (888.24986s) stopped
T02 << 1463126558.90117407 Distribute overlap matrix (3686.76874s) stopped
T02 >> 1463126558.90584207 Blacs Orbital Layouts (29116.15267s) started
T02 >> 1463126558.91423011 General diagonalize (28950.75856s) started
T02 << 1463126616.85730290 General diagonalize (29008.70163s) stopped
T02 >> 1463126616.85735512 Redistribute coefs (2.51294s) started
T02 << 1463126616.86275697 Redistribute coefs (2.51834s) stopped
T02 >> 1463126616.86280608 Send coefs to domains (158.41398s) started
T02 << 1463126617.22675109 Send coefs to domains (158.77793s) stopped
T02 << 1463126617.22718501 Blacs Orbital Layouts (29174.47401s) stopped
T02 >> 1463126617.22723103 Calculate projections (1444.53858s) started
T02 << 1463126620.08932805 Calculate projections (1447.40068s) stopped
T02 << 1463126620.08969307 LCAO eigensolver (35467.83715s) stopped
T02 >> 1463126621.17758703 Density (7909.50074s) started
T02 >> 1463126621.17760301 Pseudo density (6533.49029s) started
T02 >> 1463126621.18121409 Calculate density matrix (5965.01729s) started
T02 << 1463126635.42380500 Calculate density matrix (5979.25988s) stopped
T02 >> 1463126635.42388201 Construct density (560.03718s) started
T02 << 1463126636.76343608 Construct density (561.37673s) stopped
T02 >> 1463126636.78001308 Symmetrize density (0.03452s) started
T02 << 1463126636.78008294 Symmetrize density (0.03459s) stopped
T02 << 1463126636.78236103 Pseudo density (6549.09505s) stopped
T02 >> 1463126636.78242993 Atomic density matrices (1205.18985s) started
T02 << 1463126639.75766611 Atomic density matrices (1208.16509s) stopped
T02 >> 1463126639.75771999 Multipole moments (5.35074s) started
T02 << 1463126639.77314901 Multipole moments (5.36617s) stopped
T02 >> 1463126639.77317405 Normalize (2.66577s) started
T02 << 1463126639.77956510 Normalize (2.67216s) stopped
T02 >> 1463126639.77961111 Mix (162.76990s) started
T02 << 1463126640.14142394 Mix (163.13172s) stopped
T02 << 1463126640.14151192 Density (7928.46466s) stopped
T02 >> 1463126640.14154911 Hamiltonian (21488.20220s) started
T02 >> 1463126640.14156699 vbar (10.07646s) started
T02 << 1463126640.17383409 vbar (10.10873s) stopped
T02 >> 1463126640.17394209 XC 3D grid (11613.72729s) started
T02 >> 1463126640.68793392 van der Waals (11235.56255s) started
T02 >> 1463126640.79303789 semilocal (2260.23458s) started
T02 << 1463126646.15646410 semilocal (2265.59801s) stopped
T02 >> 1463126646.22315001 redistribute (1146.17036s) started
T02 << 1463126647.22156811 redistribute (1147.16877s) stopped
T02 >> 1463126647.22172999 libvdwxc nonlocal (7755.14466s) started
T02 << 1463126665.97390699 libvdwxc nonlocal (7773.89683s) stopped
T02 >> 1463126665.97398806 redistribute (1147.16881s) started
T02 << 1463126667.56530809 redistribute (1148.76013s) stopped
T02 << 1463126667.56708407 van der Waals (11262.44170s) stopped
T02 << 1463126667.97995496 XC 3D grid (11641.53331s) stopped
T02 >> 1463126667.98000193 Poisson (2119.72827s) started
T02 << 1463126672.61275196 Poisson (2124.36102s) stopped
T02 >> 1463126672.61288404 Hartree integrate/restrict (159.25535s) started
T02 << 1463126672.65209198 Hartree integrate/restrict (159.29455s) stopped
T02 >> 1463126672.65215898 Hartree integrate/restrict (159.29460s) started
T02 << 1463126672.99428797 Hartree integrate/restrict (159.63672s) stopped
T02 >> 1463126672.99437594 Atomic (4264.22272s) started
T02 >> 1463126672.99773312 XC Correction (0.01542s) started
T02 << 1463126672.99775791 XC Correction (0.01545s) stopped
T02 << 1463126685.05083394 Atomic (4276.27917s) stopped
T02 >> 1463126685.05098200 Communicate (3321.07055s) started
T02 << 1463126696.22270012 Communicate (3332.24226s) stopped
T02 << 1463126696.22272992 Hamiltonian (21544.28338s) stopped
T02 >> 1463126696.22275305 LCAO eigensolver (35467.83717s) started
T02 >> 1463126696.22276497 Potential matrix (744.94103s) started
T02 << 1463126697.65548611 Potential matrix (746.37375s) stopped
T02 >> 1463126697.65557504 DistributedAtomicCorrection (411.74639s) started
T02 << 1463126698.50989699 DistributedAtomicCorrection (412.60071s) stopped
T02 >> 1463126698.51004004 Distribute overlap matrix (3686.76875s) started
T02 >> 1463126698.51006699 blocked summation (2793.53185s) started
T02 << 1463126704.87822700 blocked summation (2799.90001s) stopped
T02 >> 1463126704.88787508 Scalapack redistribute (888.24992s) started
T02 << 1463126705.93448400 Scalapack redistribute (889.29653s) stopped
T02 << 1463126705.93455791 Distribute overlap matrix (3694.19327s) stopped
T02 >> 1463126705.93905210 Blacs Orbital Layouts (29174.47403s) started
T02 >> 1463126705.94768000 General diagonalize (29008.70168s) started
T02 << 1463126763.42513204 General diagonalize (29066.17913s) stopped
T02 >> 1463126763.42518210 Redistribute coefs (2.51838s) started
T02 << 1463126763.43046689 Redistribute coefs (2.52366s) stopped
T02 >> 1463126763.43051195 Send coefs to domains (158.77802s) started
T02 << 1463126764.14179206 Send coefs to domains (159.48930s) stopped
T02 << 1463126764.14214897 Blacs Orbital Layouts (29232.67713s) stopped
T02 >> 1463126764.14219499 Calculate projections (1447.40073s) started
T02 << 1463126767.00529790 Calculate projections (1450.26384s) stopped
T02 << 1463126767.00564599 LCAO eigensolver (35538.62007s) stopped
T02 << 1463126768.09450793 SCF-cycle (65662.61149s) stopped
T02 >> 1463126772.56358409 Force calculation (8480.12760s) started
T02 >> 1463126772.56362700 LCAO forces (6839.63282s) started
T02 >> 1463126772.56397510 Initial (0.00224s) started
T02 << 1463126772.56398606 Initial (0.00225s) stopped
T02 >> 1463126772.57111406 Get density matrix (3649.52724s) started
T02 << 1463126781.77097106 Get density matrix (3658.72709s) stopped
T02 >> 1463126781.77103400 Potential (954.41477s) started
T02 << 1463126791.42945910 Potential (964.07319s) stopped
T02 >> 1463126791.42953205 Get density matrix (3658.72714s) started
T02 << 1463126820.66192389 Get density matrix (3687.95954s) stopped
T02 >> 1463126820.66199708 Prepare TCI loop (262.24703s) started
T02 >> 1463126820.66265798 Get neighbors (212.82815s) started
T02 << 1463126823.07774806 Get neighbors (215.24324s) stopped
T02 >> 1463126823.07922101 broadcast dH (49.30370s) started
T02 << 1463126823.67787790 broadcast dH (49.90236s) stopped
T02 << 1463126823.67792797 Prepare TCI loop (265.26296s) stopped
T02 >> 1463126823.67794895 Not so complicated loop (632.82838s) started
T02 << 1463126830.37017298 Not so complicated loop (639.52061s) stopped
T02 >> 1463126830.52288699 Complicated loop (1325.45658s) started
T02 << 1463126844.41127300 Complicated loop (1339.34497s) stopped
T02 >> 1463126844.42174506 Wait for sum (0.01075s) started
T02 << 1463126844.42182994 Wait for sum (0.01084s) stopped
T02 << 1463126844.42184401 LCAO forces (6911.49104s) stopped
T02 << 1463126861.94631410 Force calculation (8569.51033s) stopped
T02 >> 1463126861.96630692 Initialization (14014.25409s) started
T02 << 1463126861.96650004 Initialization (14014.25428s) stopped
T02 >> 1463126861.96677995 Initialization (14014.25430s) started
T02 << 1463126861.96691608 Initialization (14014.25444s) stopped
T02 >> 1463126861.96705198 Initialization (14014.25445s) started
T02 << 1463126861.96718693 Initialization (14014.25459s) stopped
T02 >> 1463126882.31345510 Initialization (14014.25461s) started
T02 >> 1463126882.38799310 Basic WFS set positions (13.73488s) started
T02 >> 1463126882.38802195 Redistribute (0.03451s) started
T02 << 1463126882.38816309 Redistribute (0.03465s) stopped
T02 << 1463126882.55730295 Basic WFS set positions (13.90419s) stopped
T02 >> 1463126882.55734801 Basis functions set positions (221.95650s) started
T02 << 1463126884.90914989 Basis functions set positions (224.30830s) stopped
T02 >> 1463126884.91459990 TCI: Calculate S, T, P (2075.12577s) started
T02 << 1463126909.45800495 TCI: Calculate S, T, P (2099.66918s) stopped
T02 >> 1463126909.45815396 blocked summation (3886.30333s) started
T02 << 1463126958.19343495 blocked summation (3935.03861s) stopped
T02 >> 1463126958.20270300 Scalapack redistribute (518.76150s) started
T02 << 1463126961.56962895 Scalapack redistribute (522.12843s) stopped
T02 >> 1463126961.57076812 blocked summation (3935.03867s) started
T02 << 1463126962.47734809 blocked summation (3935.94525s) stopped
T02 >> 1463126962.48824906 Scalapack redistribute (522.12849s) started
T02 << 1463126962.83523893 Scalapack redistribute (522.47548s) stopped
T02 >> 1463126962.83787990 Redistribute (0.14596s) started
T02 << 1463126962.83873200 Redistribute (0.14681s) stopped
T02 >> 1463126964.80612397 Redistribute (0.14683s) started
T02 << 1463126964.80684209 Redistribute (0.14755s) stopped
T02 >> 1463126964.82257295 LCAO WFS Initialize (7099.47562s) started
T02 >> 1463126964.82262802 Density initialize from wavefunctions (1423.96032s) started
T02 >> 1463126964.82712889 Calculate density matrix (977.55058s) started
T02 << 1463126974.68537998 Calculate density matrix (987.40883s) stopped
T02 >> 1463126974.68544507 Construct density (131.20901s) started
T02 << 1463126976.01587105 Construct density (132.53944s) stopped
T02 >> 1463126976.03016710 Symmetrize density (0.00802s) started
T02 << 1463126976.03023505 Symmetrize density (0.00809s) stopped
T02 << 1463126979.33375311 Density initialize from wavefunctions (1438.47145s) stopped
T02 >> 1463126979.33424091 Hamiltonian (5674.50618s) started
T02 >> 1463126979.33426189 vbar (2.38392s) started
T02 << 1463126979.36554503 vbar (2.41520s) stopped
T02 >> 1463126979.36571598 XC 3D grid (2748.20083s) started
T02 >> 1463126979.82229304 van der Waals (2659.22045s) started
T02 >> 1463126979.92635608 semilocal (540.03300s) started
T02 << 1463126985.39680195 semilocal (545.50344s) stopped
T02 >> 1463126985.46512389 redistribute (264.43981s) started
T02 << 1463126986.35010695 redistribute (265.32479s) stopped
T02 >> 1463126986.35015798 libvdwxc nonlocal (1837.27023s) started
T02 << 1463127004.89589596 libvdwxc nonlocal (1855.81597s) stopped
T02 >> 1463127004.89597106 redistribute (265.32483s) started
T02 << 1463127006.64711404 redistribute (267.07597s) stopped
T02 << 1463127006.64811707 van der Waals (2686.04628s) stopped
T02 << 1463127007.07401800 XC 3D grid (2775.90914s) stopped
T02 >> 1463127007.07407594 Poisson (1009.74368s) started
T02 << 1463127016.90999293 Poisson (1019.57960s) stopped
T02 >> 1463127016.91011405 Hartree integrate/restrict (37.93244s) started
T02 << 1463127016.95465803 Hartree integrate/restrict (37.97698s) stopped
T02 >> 1463127016.95479608 Hartree integrate/restrict (37.97707s) started
T02 << 1463127017.27956700 Hartree integrate/restrict (38.30184s) stopped
T02 >> 1463127017.27965808 Atomic (1069.66611s) started
T02 >> 1463127017.28430891 XC Correction (0.00387s) started
T02 << 1463127017.28433108 XC Correction (0.00389s) stopped
T02 << 1463127029.74751306 Atomic (1082.13397s) stopped
T02 >> 1463127029.74777389 Communicate (806.51994s) started
T02 << 1463127041.28409100 Communicate (818.05625s) stopped
T02 << 1463127041.28412700 Hamiltonian (5736.45607s) stopped
T02 << 1463127041.28414106 LCAO WFS Initialize (7175.93719s) stopped
T02 << 1463127041.29728389 Initialization (14173.23843s) stopped
T02 >> 1463127041.32741094 SCF-cycle (65662.61151s) started
T02 >> 1463127041.32747412 LCAO eigensolver (35538.62009s) started
T02 >> 1463127041.32748795 Potential matrix (746.37380s) started
T02 << 1463127042.75851703 Potential matrix (747.80483s) stopped
T02 >> 1463127042.75860500 DistributedAtomicCorrection (412.60076s) started
T02 << 1463127043.60511398 DistributedAtomicCorrection (413.44727s) stopped
T02 >> 1463127043.60516810 Distribute overlap matrix (3694.19328s) started
T02 >> 1463127043.60522604 blocked summation (2799.90005s) started
T02 << 1463127050.46595907 blocked summation (2806.76079s) stopped
T02 >> 1463127050.47474599 Scalapack redistribute (889.29656s) started
T02 << 1463127051.15262604 Scalapack redistribute (889.97444s) stopped
T02 << 1463127051.15271306 Distribute overlap matrix (3701.74083s) stopped
T02 >> 1463127051.15694308 Blacs Orbital Layouts (29232.67715s) started
T02 >> 1463127051.16469598 General diagonalize (29066.17917s) started
T02 << 1463127109.18000698 General diagonalize (29124.19448s) stopped
T02 >> 1463127109.18005109 Redistribute coefs (2.52370s) started
T02 << 1463127109.18521190 Redistribute coefs (2.52886s) stopped
T02 >> 1463127109.18525290 Send coefs to domains (159.48934s) started
T02 << 1463127109.29274797 Send coefs to domains (159.59684s) stopped
T02 << 1463127109.29302597 Blacs Orbital Layouts (29290.81323s) stopped
T02 >> 1463127109.29305601 Calculate projections (1450.26389s) started
T02 << 1463127112.16635489 Calculate projections (1453.13719s) stopped
T02 << 1463127112.16658306 LCAO eigensolver (35609.45920s) stopped
T02 >> 1463127113.24258709 Density (7928.46468s) started
T02 >> 1463127113.24260211 Pseudo density (6549.09511s) started
T02 >> 1463127113.24506402 Calculate density matrix (5979.25993s) started
T02 << 1463127127.58616209 Calculate density matrix (5993.60103s) stopped
T02 >> 1463127127.58621597 Construct density (561.37679s) started
T02 << 1463127128.91252995 Construct density (562.70311s) stopped
T02 >> 1463127128.92828107 Symmetrize density (0.03461s) started
T02 << 1463127128.92833591 Symmetrize density (0.03467s) stopped
T02 << 1463127128.93063998 Pseudo density (6564.78314s) stopped
T02 >> 1463127128.93069601 Atomic density matrices (1208.16512s) started
T02 << 1463127131.84149003 Atomic density matrices (1211.07591s) stopped
T02 >> 1463127131.84153795 Multipole moments (5.36618s) started
T02 << 1463127131.85754800 Multipole moments (5.38219s) stopped
T02 >> 1463127131.85757089 Normalize (2.67219s) started
T02 << 1463127131.86365604 Normalize (2.67828s) stopped
T02 >> 1463127131.86369801 Mix (163.13180s) started
T02 << 1463127132.21030211 Mix (163.47841s) stopped
T02 << 1463127132.21035409 Density (7947.43244s) stopped
T02 >> 1463127132.21037889 Hamiltonian (21544.28339s) started
T02 >> 1463127132.21039295 vbar (10.10879s) started
T02 << 1463127132.23617506 vbar (10.13457s) stopped
T02 >> 1463127132.23636508 XC 3D grid (11641.53335s) started
T02 >> 1463127132.69163489 van der Waals (11262.44176s) started
T02 >> 1463127132.79825592 semilocal (2265.59812s) started
T02 << 1463127138.25553799 semilocal (2271.05540s) stopped
T02 >> 1463127138.32569504 redistribute (1148.76020s) started
T02 << 1463127139.24728203 redistribute (1149.68179s) stopped
T02 >> 1463127139.24739099 libvdwxc nonlocal (7773.89689s) started
T02 << 1463127157.61252689 libvdwxc nonlocal (7792.26203s) stopped
T02 >> 1463127157.61259699 redistribute (1149.68182s) started
T02 << 1463127159.59781694 redistribute (1151.66704s) stopped
T02 << 1463127159.59905910 van der Waals (11289.34918s) stopped
T02 << 1463127160.02437592 XC 3D grid (11669.32136s) stopped
T02 >> 1463127160.02442002 Poisson (2124.36112s) started
T02 << 1463127164.47972488 Poisson (2128.81642s) stopped
T02 >> 1463127164.47982907 Hartree integrate/restrict (159.63676s) started
T02 << 1463127164.51725197 Hartree integrate/restrict (159.67419s) stopped
T02 >> 1463127164.51737690 Hartree integrate/restrict (159.67427s) started
T02 << 1463127164.88134003 Hartree integrate/restrict (160.03824s) stopped
T02 >> 1463127164.88153195 Atomic (4276.27920s) started
T02 >> 1463127164.88496494 XC Correction (0.01546s) started
T02 << 1463127164.88498592 XC Correction (0.01548s) stopped
T02 << 1463127177.30651593 Atomic (4288.70419s) stopped
T02 >> 1463127177.30665112 Communicate (3332.24228s) started
T02 << 1463127188.85050106 Communicate (3343.78613s) stopped
T02 << 1463127188.85053110 Hamiltonian (21600.92354s) stopped
T02 >> 1463127188.85055304 LCAO eigensolver (35609.45921s) started
T02 >> 1463127188.85056496 Potential matrix (747.80488s) started
T02 << 1463127190.26835203 Potential matrix (749.22267s) stopped
T02 >> 1463127190.26842403 DistributedAtomicCorrection (413.44731s) started
T02 << 1463127191.10380912 DistributedAtomicCorrection (414.28269s) stopped
T02 >> 1463127191.10391998 Distribute overlap matrix (3701.74084s) started
T02 >> 1463127191.10394406 blocked summation (2806.76082s) started
T02 << 1463127197.93944001 blocked summation (2813.59632s) stopped
T02 >> 1463127197.94851208 Scalapack redistribute (889.97451s) started
T02 << 1463127198.67128205 Scalapack redistribute (890.69728s) stopped
T02 << 1463127198.67137599 Distribute overlap matrix (3709.30830s) stopped
T02 >> 1463127198.67564893 Blacs Orbital Layouts (29290.81325s) started
T02 >> 1463127198.68342590 General diagonalize (29124.19451s) started
T02 << 1463127255.10534096 General diagonalize (29180.61643s) stopped
T02 >> 1463127255.10539293 Redistribute coefs (2.52889s) started
T02 << 1463127255.11084199 Redistribute coefs (2.53434s) stopped
T02 >> 1463127255.11088896 Send coefs to domains (159.59687s) started
T02 << 1463127255.34403706 Send coefs to domains (159.83002s) stopped
T02 << 1463127255.34433293 Blacs Orbital Layouts (29347.48193s) stopped
T02 >> 1463127255.34443212 Calculate projections (1453.13725s) started
T02 << 1463127258.20569611 Calculate projections (1455.99851s) stopped
T02 << 1463127258.20592809 LCAO eigensolver (35678.81459s) stopped
T02 >> 1463127259.28911805 Density (7947.43246s) started
T02 >> 1463127259.28913403 Pseudo density (6564.78319s) started
T02 >> 1463127259.29131508 Calculate density matrix (5993.60107s) started
T02 << 1463127273.59688902 Calculate density matrix (6007.90664s) stopped
T02 >> 1463127273.59696102 Construct density (562.70316s) started
T02 << 1463127274.92577600 Construct density (564.03197s) stopped
T02 >> 1463127274.94029903 Symmetrize density (0.03469s) started
T02 << 1463127274.94036794 Symmetrize density (0.03475s) stopped
T02 << 1463127274.94234705 Pseudo density (6580.43640s) stopped
T02 >> 1463127274.94241095 Atomic density matrices (1211.07594s) started
T02 << 1463127277.92842102 Atomic density matrices (1214.06195s) stopped
T02 >> 1463127277.92847490 Multipole moments (5.38221s) started
T02 << 1463127277.94443488 Multipole moments (5.39817s) stopped
T02 >> 1463127277.94445896 Normalize (2.67831s) started
T02 << 1463127277.95025611 Normalize (2.68410s) stopped
T02 >> 1463127277.95033097 Mix (163.47846s) started
T02 << 1463127278.32824993 Mix (163.85638s) stopped
T02 << 1463127278.32831001 Density (7966.47165s) stopped
T02 >> 1463127278.32834005 Hamiltonian (21600.92355s) started
T02 >> 1463127278.32835603 vbar (10.13468s) started
T02 << 1463127278.35593390 vbar (10.16226s) stopped
T02 >> 1463127278.35609198 XC 3D grid (11669.32139s) started
T02 >> 1463127278.82071209 van der Waals (11289.34920s) started
T02 >> 1463127278.92432690 semilocal (2271.05546s) started
T02 << 1463127284.30176592 semilocal (2276.43290s) stopped
T02 >> 1463127284.37160206 redistribute (1151.66710s) started
T02 << 1463127285.38704109 redistribute (1152.68253s) stopped
T02 >> 1463127285.38718891 libvdwxc nonlocal (7792.26208s) started
T02 << 1463127303.75391102 libvdwxc nonlocal (7810.62880s) stopped
T02 >> 1463127303.75399208 redistribute (1152.68257s) started
T02 << 1463127305.43970108 redistribute (1154.36828s) stopped
T02 << 1463127305.44099998 van der Waals (11315.96949s) stopped
T02 << 1463127305.86520791 XC 3D grid (11696.83051s) stopped
T02 >> 1463127305.86525893 Poisson (2128.81650s) started
T02 << 1463127310.22204304 Poisson (2133.17329s) stopped
T02 >> 1463127310.22212791 Hartree integrate/restrict (160.03833s) started
T02 << 1463127310.26232100 Hartree integrate/restrict (160.07853s) stopped
T02 >> 1463127310.26237011 Hartree integrate/restrict (160.07856s) started
T02 << 1463127310.60574794 Hartree integrate/restrict (160.42194s) stopped
T02 >> 1463127310.60583806 Atomic (4288.70421s) started
T02 >> 1463127310.60922003 XC Correction (0.01549s) started
T02 << 1463127310.60925198 XC Correction (0.01552s) stopped
T02 << 1463127323.05756593 Atomic (4301.15594s) stopped
T02 >> 1463127323.05771995 Communicate (3343.78615s) started
T02 << 1463127334.61434197 Communicate (3355.34278s) stopped
T02 << 1463127334.61437511 Hamiltonian (21657.20959s) stopped
T02 >> 1463127334.61439896 LCAO eigensolver (35678.81461s) started
T02 >> 1463127334.61441302 Potential matrix (749.22271s) started
T02 << 1463127336.04623604 Potential matrix (750.65453s) stopped
T02 >> 1463127336.04632211 DistributedAtomicCorrection (414.28273s) started
T02 << 1463127336.90994000 DistributedAtomicCorrection (415.14635s) stopped
T02 >> 1463127336.91008496 Distribute overlap matrix (3709.30831s) started
T02 >> 1463127336.91011095 blocked summation (2813.59635s) started
T02 << 1463127343.65243602 blocked summation (2820.33868s) stopped
T02 >> 1463127343.66221309 Scalapack redistribute (890.69733s) started
T02 << 1463127344.42649889 Scalapack redistribute (891.46162s) stopped
T02 << 1463127344.42660093 Distribute overlap matrix (3716.82483s) stopped
T02 >> 1463127344.43098593 Blacs Orbital Layouts (29347.48201s) started
T02 >> 1463127344.43899894 General diagonalize (29180.61647s) started
T02 << 1463127402.21611190 General diagonalize (29238.39359s) stopped
T02 >> 1463127402.21615696 Redistribute coefs (2.53438s) started
T02 << 1463127402.22114301 Redistribute coefs (2.53936s) stopped
T02 >> 1463127402.22118211 Send coefs to domains (159.83007s) started
T02 << 1463127402.39162397 Send coefs to domains (160.00051s) stopped
T02 << 1463127402.39196396 Blacs Orbital Layouts (29405.44298s) stopped
T02 >> 1463127402.39200401 Calculate projections (1455.99857s) started
T02 << 1463127405.26147795 Calculate projections (1458.86804s) stopped
T02 << 1463127405.26189303 LCAO eigensolver (35749.46210s) stopped
T02 >> 1463127406.34078097 Density (7966.47166s) started
T02 >> 1463127406.34079599 Pseudo density (6580.43645s) started
T02 >> 1463127406.34324598 Calculate density matrix (6007.90669s) started
T02 << 1463127420.67285895 Calculate density matrix (6022.23630s) stopped
T02 >> 1463127420.67294693 Construct density (564.03203s) started
T02 << 1463127422.00342894 Construct density (565.36252s) stopped
T02 >> 1463127422.01958489 Symmetrize density (0.03477s) started
T02 << 1463127422.01964402 Symmetrize density (0.03483s) stopped
T02 << 1463127422.02192712 Pseudo density (6596.11758s) stopped
T02 >> 1463127422.02198195 Atomic density matrices (1214.06198s) started
T02 << 1463127424.98570299 Atomic density matrices (1217.02570s) stopped
T02 >> 1463127424.98575091 Multipole moments (5.39819s) started
T02 << 1463127425.00107002 Multipole moments (5.41351s) stopped
T02 >> 1463127425.00109410 Normalize (2.68416s) started
T02 << 1463127425.00720191 Normalize (2.69027s) stopped
T02 >> 1463127425.00724506 Mix (163.85643s) started
T02 << 1463127425.36620998 Mix (164.21540s) stopped
T02 << 1463127425.36627889 Density (7985.49716s) stopped
T02 >> 1463127425.36631107 Hamiltonian (21657.20960s) started
T02 >> 1463127425.36632705 vbar (10.16235s) started
T02 << 1463127425.39141202 vbar (10.18744s) stopped
T02 >> 1463127425.39149809 XC 3D grid (11696.83055s) started
T02 >> 1463127425.93247199 van der Waals (11315.96953s) started
T02 >> 1463127426.03713012 semilocal (2276.43302s) started
T02 << 1463127431.49458599 semilocal (2281.89048s) stopped
T02 >> 1463127431.56349897 redistribute (1154.36832s) started
T02 << 1463127432.50165391 redistribute (1155.30648s) stopped
T02 >> 1463127432.50181389 libvdwxc nonlocal (7810.62886s) started
T02 << 1463127451.25953007 libvdwxc nonlocal (7829.38657s) stopped
T02 >> 1463127451.25961590 redistribute (1155.30652s) started
T02 << 1463127452.87115788 redistribute (1156.91806s) stopped
T02 << 1463127452.87333703 van der Waals (11342.91039s) stopped
T02 << 1463127453.28637409 XC 3D grid (11724.72542s) stopped
T02 >> 1463127453.28643894 Poisson (2133.17335s) started
T02 << 1463127457.77291393 Poisson (2137.65983s) stopped
T02 >> 1463127457.77306700 Hartree integrate/restrict (160.42198s) started
T02 << 1463127457.81432104 Hartree integrate/restrict (160.46323s) stopped
T02 >> 1463127457.81437302 Hartree integrate/restrict (160.46326s) started
T02 << 1463127458.14249706 Hartree integrate/restrict (160.79139s) stopped
T02 >> 1463127458.14258504 Atomic (4301.15596s) started
T02 >> 1463127458.14604807 XC Correction (0.01554s) started
T02 << 1463127458.14606905 XC Correction (0.01556s) stopped
T02 << 1463127470.40164995 Atomic (4313.41503s) stopped
T02 >> 1463127470.40180206 Communicate (3355.34280s) started
T02 << 1463127482.01161504 Communicate (3366.95261s) stopped
T02 << 1463127482.01165891 Hamiltonian (21713.85495s) stopped
T02 >> 1463127482.01168704 LCAO eigensolver (35749.46212s) started
T02 >> 1463127482.01169991 Potential matrix (750.65458s) started
T02 << 1463127483.44189501 Potential matrix (752.08478s) stopped
T02 >> 1463127483.44198203 DistributedAtomicCorrection (415.14639s) started
T02 << 1463127484.30068398 DistributedAtomicCorrection (416.00509s) stopped
T02 >> 1463127484.30083299 Distribute overlap matrix (3716.82484s) started
T02 >> 1463127484.30085897 blocked summation (2820.33872s) started
T02 << 1463127491.13275695 blocked summation (2827.17061s) stopped
T02 >> 1463127491.14250207 Scalapack redistribute (891.46168s) started
T02 << 1463127491.79036903 Scalapack redistribute (892.10955s) stopped
T02 << 1463127491.79048491 Distribute overlap matrix (3724.31449s) stopped
T02 >> 1463127491.79476905 Blacs Orbital Layouts (29405.44300s) started
T02 >> 1463127491.80257797 General diagonalize (29238.39362s) started
T02 << 1463127549.50627303 General diagonalize (29296.09732s) stopped
T02 >> 1463127549.50631809 Redistribute coefs (2.53939s) started
T02 << 1463127549.51136088 Redistribute coefs (2.54443s) stopped
T02 >> 1463127549.51139903 Send coefs to domains (160.00057s) started
T02 << 1463127550.23946404 Send coefs to domains (160.72864s) stopped
T02 << 1463127550.23971605 Blacs Orbital Layouts (29463.88795s) stopped
T02 >> 1463127550.23975706 Calculate projections (1458.86809s) started
T02 << 1463127553.10771799 Calculate projections (1461.73605s) stopped
T02 << 1463127553.10812807 LCAO eigensolver (35820.55856s) stopped
T02 >> 1463127554.16804194 Density (7985.49717s) started
T02 >> 1463127554.16805792 Pseudo density (6596.11763s) started
T02 >> 1463127554.17129207 Calculate density matrix (6022.23636s) started
T02 << 1463127568.46857190 Calculate density matrix (6036.53364s) stopped
T02 >> 1463127568.46863008 Construct density (565.36257s) started
T02 << 1463127569.79226303 Construct density (566.68620s) stopped
T02 >> 1463127569.80833507 Symmetrize density (0.03485s) started
T02 << 1463127569.80838895 Symmetrize density (0.03490s) stopped
T02 << 1463127569.81066990 Pseudo density (6611.76024s) stopped
T02 >> 1463127569.81072402 Atomic density matrices (1217.02572s) started
T02 << 1463127572.80894208 Atomic density matrices (1220.02394s) stopped
T02 >> 1463127572.80899096 Multipole moments (5.41352s) started
T02 << 1463127572.82453990 Multipole moments (5.42907s) stopped
T02 >> 1463127572.82456303 Normalize (2.69030s) started
T02 << 1463127572.83191395 Normalize (2.69765s) stopped
T02 >> 1463127572.83195496 Mix (164.21547s) started
T02 << 1463127573.26482105 Mix (164.64833s) stopped
T02 << 1463127573.26486993 Density (8004.59400s) stopped
T02 >> 1463127573.26489401 Hamiltonian (21713.85496s) started
T02 >> 1463127573.26490808 vbar (10.18748s) started
T02 << 1463127573.28405595 vbar (10.20663s) stopped
T02 >> 1463127573.28413796 XC 3D grid (11724.72548s) started
T02 >> 1463127573.76569510 van der Waals (11342.91046s) started
T02 >> 1463127573.87325692 semilocal (2281.89056s) started
T02 << 1463127579.20694709 semilocal (2287.22425s) stopped
T02 >> 1463127579.27595711 redistribute (1156.91816s) started
T02 << 1463127580.33040500 redistribute (1157.97261s) stopped
T02 >> 1463127580.33051491 libvdwxc nonlocal (7829.38663s) started
T02 << 1463127598.26037192 libvdwxc nonlocal (7847.31649s) stopped
T02 >> 1463127598.26044393 redistribute (1157.97264s) started
T02 << 1463127600.27559710 redistribute (1159.98779s) stopped
T02 << 1463127600.27691293 van der Waals (11369.42168s) stopped
T02 << 1463127600.69477701 XC 3D grid (11752.13612s) stopped
T02 >> 1463127600.69482207 Poisson (2137.65995s) started
T02 << 1463127605.20829010 Poisson (2142.17341s) stopped
T02 >> 1463127605.20833802 Hartree integrate/restrict (160.79142s) started
T02 << 1463127605.24570704 Hartree integrate/restrict (160.82879s) stopped
T02 >> 1463127605.24584007 Hartree integrate/restrict (160.82889s) started
T02 << 1463127605.58985996 Hartree integrate/restrict (161.17290s) stopped
T02 >> 1463127605.58994007 Atomic (4313.41506s) started
T02 >> 1463127605.59274006 XC Correction (0.01557s) started
T02 << 1463127605.59276009 XC Correction (0.01559s) stopped
T02 << 1463127617.37864208 Atomic (4325.20376s) stopped
T02 >> 1463127617.37876201 Communicate (3366.95264s) started
T02 << 1463127628.90532804 Communicate (3378.47921s) stopped
T02 << 1463127628.90536809 Hamiltonian (21769.49544s) stopped
T02 >> 1463127628.90539193 LCAO eigensolver (35820.55858s) started
T02 >> 1463127628.90540504 Potential matrix (752.08483s) started
T02 << 1463127630.31977201 Potential matrix (753.49919s) stopped
T02 >> 1463127630.31984305 DistributedAtomicCorrection (416.00514s) started
T02 << 1463127631.15701389 DistributedAtomicCorrection (416.84231s) stopped
T02 >> 1463127631.15712094 Distribute overlap matrix (3724.31451s) started
T02 >> 1463127631.15714502 blocked summation (2827.17065s) started
T02 << 1463127637.95350599 blocked summation (2833.96701s) stopped
T02 >> 1463127637.96282911 Scalapack redistribute (892.10961s) started
T02 << 1463127638.79658699 Scalapack redistribute (892.94337s) stopped
T02 << 1463127638.79669094 Distribute overlap matrix (3731.95408s) stopped
T02 >> 1463127638.80131793 Blacs Orbital Layouts (29463.88797s) started
T02 >> 1463127638.80904794 General diagonalize (29296.09735s) started
T02 << 1463127696.17442012 General diagonalize (29353.46273s) stopped
T02 >> 1463127696.17447305 Redistribute coefs (2.54446s) started
T02 << 1463127696.17989707 Redistribute coefs (2.54989s) stopped
T02 >> 1463127696.17994404 Send coefs to domains (160.72868s) started
T02 << 1463127696.49075508 Send coefs to domains (161.03949s) stopped
T02 << 1463127696.49105906 Blacs Orbital Layouts (29521.57771s) stopped
T02 >> 1463127696.49111104 Calculate projections (1461.73610s) started
T02 << 1463127699.35138202 Calculate projections (1464.59637s) stopped
T02 << 1463127699.35180998 LCAO eigensolver (35891.00500s) stopped
T02 << 1463127700.43855405 SCF-cycle (66321.72265s) stopped
T02 >> 1463127704.88547206 Force calculation (8569.51035s) started
T02 >> 1463127704.88551807 LCAO forces (6911.49105s) started
T02 >> 1463127704.88587499 Initial (0.00227s) started
T02 << 1463127704.88588691 Initial (0.00228s) stopped
T02 >> 1463127704.89323211 Get density matrix (3687.95958s) started
T02 << 1463127714.09188294 Get density matrix (3697.15823s) stopped
T02 >> 1463127714.09193492 Potential (964.07324s) started
T02 << 1463127723.79790807 Potential (973.77921s) stopped
T02 >> 1463127723.79798293 Get density matrix (3697.15827s) started
T02 << 1463127752.69479203 Get density matrix (3726.05508s) stopped
T02 >> 1463127752.69495511 Prepare TCI loop (265.26297s) started
T02 >> 1463127752.69549203 Get neighbors (215.24330s) started
T02 << 1463127755.10048199 Get neighbors (217.64829s) stopped
T02 >> 1463127755.10164595 broadcast dH (49.90239s) started
T02 << 1463127755.63312793 broadcast dH (50.43387s) stopped
T02 << 1463127755.63317609 Prepare TCI loop (268.20119s) stopped
T02 >> 1463127755.63319707 Not so complicated loop (639.52064s) started
T02 << 1463127762.32625103 Not so complicated loop (646.21369s) stopped
T02 >> 1463127762.48322797 Complicated loop (1339.34502s) started
T02 << 1463127776.39875388 Complicated loop (1353.26054s) stopped
T02 >> 1463127776.40923595 Wait for sum (0.01085s) started
T02 << 1463127776.40932894 Wait for sum (0.01095s) stopped
T02 << 1463127776.40934396 LCAO forces (6983.01488s) stopped
T02 << 1463127792.78706694 Force calculation (8657.41195s) stopped
T02 >> 1463127792.80692697 Initialization (14173.23846s) started
T02 << 1463127792.80712605 Initialization (14173.23866s) stopped
T02 >> 1463127792.80739594 Initialization (14173.23867s) started
T02 << 1463127792.80753303 Initialization (14173.23881s) stopped
T02 >> 1463127792.80767393 Initialization (14173.23882s) started
T02 << 1463127792.80780792 Initialization (14173.23896s) stopped
T02 >> 1463127813.15735102 Initialization (14173.23898s) started
T02 >> 1463127813.23968101 Basic WFS set positions (13.90421s) started
T02 >> 1463127813.23970890 Redistribute (0.03466s) started
T02 << 1463127813.23984790 Redistribute (0.03480s) stopped
T02 << 1463127813.41325402 Basic WFS set positions (14.07779s) stopped
T02 >> 1463127813.41330194 Basis functions set positions (224.30833s) started
T02 << 1463127815.82817888 Basis functions set positions (226.72321s) stopped
T02 >> 1463127815.83294106 TCI: Calculate S, T, P (2099.66922s) started
T02 << 1463127839.15504503 TCI: Calculate S, T, P (2122.99132s) stopped
T02 >> 1463127839.15518093 blocked summation (3935.94529s) started
T02 << 1463127888.35338998 blocked summation (3985.14350s) stopped
T02 >> 1463127888.36301708 Scalapack redistribute (522.47553s) started
T02 << 1463127894.62234497 Scalapack redistribute (528.73486s) stopped
T02 >> 1463127894.62347198 blocked summation (3985.14354s) started
T02 << 1463127895.62142301 blocked summation (3986.14149s) stopped
T02 >> 1463127895.63042402 Scalapack redistribute (528.73495s) started
T02 << 1463127895.95182109 Scalapack redistribute (529.05635s) stopped
T02 >> 1463127895.95406389 Redistribute (0.14757s) started
T02 << 1463127895.95491290 Redistribute (0.14842s) stopped
T02 >> 1463127897.93225789 Redistribute (0.14844s) started
T02 << 1463127897.93295193 Redistribute (0.14913s) stopped
T02 >> 1463127897.95687294 LCAO WFS Initialize (7175.93720s) started
T02 >> 1463127897.95691895 Density initialize from wavefunctions (1438.47152s) started
T02 >> 1463127897.96212006 Calculate density matrix (987.40887s) started
T02 << 1463127907.86195898 Calculate density matrix (997.30871s) stopped
T02 >> 1463127907.86202502 Construct density (132.53950s) started
T02 << 1463127909.19715309 Construct density (133.87463s) stopped
T02 >> 1463127909.21126509 Symmetrize density (0.00811s) started
T02 << 1463127909.21133304 Symmetrize density (0.00818s) stopped
T02 << 1463127912.49408507 Density initialize from wavefunctions (1453.00869s) stopped
T02 >> 1463127912.49442410 Hamiltonian (5736.45608s) started
T02 >> 1463127912.49444294 vbar (2.41530s) started
T02 << 1463127912.51680803 vbar (2.43767s) stopped
T02 >> 1463127912.51691508 XC 3D grid (2775.90918s) started
T02 >> 1463127913.19846511 van der Waals (2686.04631s) started
T02 >> 1463127913.31436396 semilocal (545.50349s) started
T02 << 1463127918.77711201 semilocal (550.96624s) stopped
T02 >> 1463127918.84931111 redistribute (267.07603s) started
T02 << 1463127919.73674011 redistribute (267.96346s) stopped
T02 >> 1463127919.73679209 libvdwxc nonlocal (1855.81603s) started
T02 << 1463127938.74991393 libvdwxc nonlocal (1874.82915s) stopped
T02 >> 1463127938.74998999 redistribute (267.96350s) started
T02 << 1463127940.29253602 redistribute (269.50605s) stopped
T02 << 1463127940.29364705 van der Waals (2713.14149s) stopped
T02 << 1463127940.73332596 XC 3D grid (2804.12559s) stopped
T02 >> 1463127940.73338389 Poisson (1019.57969s) started
T02 << 1463127950.43582106 Poisson (1029.28213s) stopped
T02 >> 1463127950.43589401 Hartree integrate/restrict (38.30189s) started
T02 << 1463127950.48036599 Hartree integrate/restrict (38.34636s) stopped
T02 >> 1463127950.48041701 Hartree integrate/restrict (38.34639s) started
T02 << 1463127950.81887102 Hartree integrate/restrict (38.68484s) stopped
T02 >> 1463127950.81897402 Atomic (1082.13400s) started
T02 >> 1463127950.82346296 XC Correction (0.00391s) started
T02 << 1463127950.82348990 XC Correction (0.00393s) stopped
T02 << 1463127963.63327503 Atomic (1094.94830s) stopped
T02 >> 1463127963.63353801 Communicate (818.05628s) started
T02 << 1463127975.78638601 Communicate (830.20912s) stopped
T02 << 1463127975.78642988 Hamiltonian (5799.74809s) stopped
T02 << 1463127975.78644490 LCAO WFS Initialize (7253.76678s) stopped
T02 << 1463127975.79978108 Initialization (14335.88141s) stopped
T02 >> 1463127975.83011699 SCF-cycle (66321.72267s) started
T02 >> 1463127975.83017898 LCAO eigensolver (35891.00502s) started
T02 >> 1463127975.83019400 Potential matrix (753.49923s) started
T02 << 1463127977.25091004 Potential matrix (754.91995s) stopped
T02 >> 1463127977.25101209 DistributedAtomicCorrection (416.84235s) started
T02 << 1463127978.10061193 DistributedAtomicCorrection (417.69195s) stopped
T02 >> 1463127978.10067010 Distribute overlap matrix (3731.95409s) started
T02 >> 1463127978.10072589 blocked summation (2833.96705s) started
T02 << 1463127984.67145991 blocked summation (2840.53778s) stopped
T02 >> 1463127984.68076110 Scalapack redistribute (892.94344s) started
T02 << 1463127985.67005706 Scalapack redistribute (893.93273s) stopped
T02 << 1463127985.67014003 Distribute overlap matrix (3739.52356s) stopped
T02 >> 1463127985.67388892 Blacs Orbital Layouts (29521.57773s) started
T02 >> 1463127985.68152189 General diagonalize (29353.46277s) started
T02 << 1463128041.71013594 General diagonalize (29409.49138s) stopped
T02 >> 1463128041.71018910 Redistribute coefs (2.54993s) started
T02 << 1463128041.71546102 Redistribute coefs (2.55520s) stopped
T02 >> 1463128041.71550798 Send coefs to domains (161.03953s) started
T02 << 1463128042.24587703 Send coefs to domains (161.56990s) stopped
T02 << 1463128042.24619389 Blacs Orbital Layouts (29578.15004s) stopped
T02 >> 1463128042.24622798 Calculate projections (1464.59642s) started
T02 << 1463128045.11574602 Calculate projections (1467.46594s) stopped
T02 << 1463128045.11597610 LCAO eigensolver (35960.29082s) stopped
T02 >> 1463128046.17682600 Density (8004.59401s) started
T02 >> 1463128046.17684102 Pseudo density (6611.76028s) started
T02 >> 1463128046.17990589 Calculate density matrix (6036.53368s) started
T02 << 1463128060.51680994 Calculate density matrix (6050.87059s) stopped
T02 >> 1463128060.51686311 Construct density (566.68625s) started
T02 << 1463128061.85504508 Construct density (568.02443s) stopped
T02 >> 1463128061.87154388 Symmetrize density (0.03492s) started
T02 << 1463128061.87159896 Symmetrize density (0.03498s) stopped
T02 << 1463128061.87392712 Pseudo density (6627.45737s) stopped
T02 >> 1463128061.87398410 Atomic density matrices (1220.02397s) started
T02 << 1463128064.75440598 Atomic density matrices (1222.90439s) stopped
T02 >> 1463128064.75445390 Multipole moments (5.42909s) started
T02 << 1463128064.77183795 Multipole moments (5.44647s) stopped
T02 >> 1463128064.77186203 Normalize (2.69768s) started
T02 << 1463128064.77821398 Normalize (2.70403s) stopped
T02 >> 1463128064.77826190 Mix (164.64838s) started
T02 << 1463128065.12466192 Mix (164.99478s) stopped
T02 << 1463128065.12472010 Density (8023.54191s) stopped
T02 >> 1463128065.12474704 Hamiltonian (21769.49545s) started
T02 >> 1463128065.12476110 vbar (10.20668s) started
T02 << 1463128065.14927006 vbar (10.23119s) stopped
T02 >> 1463128065.14938498 XC 3D grid (11752.13615s) started
T02 >> 1463128065.61243606 van der Waals (11369.42175s) started
T02 >> 1463128065.71490598 semilocal (2287.22434s) started
T02 << 1463128071.09007907 semilocal (2292.59951s) stopped
T02 >> 1463128071.15969896 redistribute (1159.98784s) started
T02 << 1463128072.15336394 redistribute (1160.98150s) stopped
T02 >> 1463128072.15347791 libvdwxc nonlocal (7847.31654s) started
T02 << 1463128090.39245796 libvdwxc nonlocal (7865.55552s) stopped
T02 >> 1463128090.39253402 redistribute (1160.98153s) started
T02 << 1463128092.26852989 redistribute (1162.85753s) stopped
T02 << 1463128092.26989293 van der Waals (11396.07921s) stopped
T02 << 1463128092.69145393 XC 3D grid (11779.67822s) stopped
T02 >> 1463128092.69149709 Poisson (2142.17345s) started
T02 << 1463128097.08328700 Poisson (2146.56524s) stopped
T02 >> 1463128097.08336091 Hartree integrate/restrict (161.17294s) started
T02 << 1463128097.12091804 Hartree integrate/restrict (161.21050s) stopped
T02 >> 1463128097.12099004 Hartree integrate/restrict (161.21054s) started
T02 << 1463128097.45858502 Hartree integrate/restrict (161.54813s) stopped
T02 >> 1463128097.45867300 Atomic (4325.20378s) started
T02 >> 1463128097.46178102 XC Correction (0.01560s) started
T02 << 1463128097.46180296 XC Correction (0.01563s) stopped
T02 << 1463128110.28930211 Atomic (4338.03441s) stopped
T02 >> 1463128110.28943205 Communicate (3378.47923s) started
T02 << 1463128122.26029706 Communicate (3390.45010s) stopped
T02 << 1463128122.26032901 Hamiltonian (21826.63103s) stopped
T02 >> 1463128122.26035190 LCAO eigensolver (35960.29083s) started
T02 >> 1463128122.26036501 Potential matrix (754.92001s) started
T02 << 1463128123.69167209 Potential matrix (756.35132s) stopped
T02 >> 1463128123.69174290 DistributedAtomicCorrection (417.69199s) started
T02 << 1463128124.52886200 DistributedAtomicCorrection (418.52911s) stopped
T02 >> 1463128124.52897191 Distribute overlap matrix (3739.52357s) started
T02 >> 1463128124.52899599 blocked summation (2840.53782s) started
T02 << 1463128131.07440209 blocked summation (2847.08323s) stopped
T02 >> 1463128131.08360505 Scalapack redistribute (893.93279s) started
T02 << 1463128132.11076689 Scalapack redistribute (894.95995s) stopped
T02 << 1463128132.11085701 Distribute overlap matrix (3747.10546s) stopped
T02 >> 1463128132.11553907 Blacs Orbital Layouts (29578.15006s) started
T02 >> 1463128132.12353206 General diagonalize (29409.49142s) started
T02 << 1463128191.43914890 General diagonalize (29468.80704s) stopped
T02 >> 1463128191.43919992 Redistribute coefs (2.55523s) started
T02 << 1463128191.44470596 Redistribute coefs (2.56074s) stopped
T02 >> 1463128191.44475389 Send coefs to domains (161.56995s) started
T02 << 1463128191.97523594 Send coefs to domains (162.10043s) stopped
T02 << 1463128191.97546291 Blacs Orbital Layouts (29638.00998s) stopped
T02 >> 1463128191.97550702 Calculate projections (1467.46600s) started
T02 << 1463128194.84478211 Calculate projections (1470.33527s) stopped
T02 << 1463128194.84514499 LCAO eigensolver (36032.87563s) stopped
T02 >> 1463128195.90367603 Density (8023.54192s) started
T02 >> 1463128195.90369010 Pseudo density (6627.45741s) started
T02 >> 1463128195.90640593 Calculate density matrix (6050.87062s) started
T02 << 1463128210.24079990 Calculate density matrix (6065.20501s) stopped
T02 >> 1463128210.24085689 Construct density (568.02448s) started
T02 << 1463128211.57809591 Construct density (569.36172s) stopped
T02 >> 1463128211.59473205 Symmetrize density (0.03499s) started
T02 << 1463128211.59478807 Symmetrize density (0.03505s) stopped
T02 << 1463128211.59706497 Pseudo density (6643.15079s) stopped
T02 >> 1463128211.59711909 Atomic density matrices (1222.90441s) started
T02 << 1463128214.47759199 Atomic density matrices (1225.78489s) stopped
T02 >> 1463128214.47764492 Multipole moments (5.44649s) started
T02 << 1463128214.49549508 Multipole moments (5.46434s) stopped
T02 >> 1463128214.49551892 Normalize (2.70406s) started
T02 << 1463128214.50165009 Normalize (2.71019s) stopped
T02 >> 1463128214.50169110 Mix (164.99484s) started
T02 << 1463128214.89464688 Mix (165.38779s) stopped
T02 << 1463128214.89468193 Density (8042.53293s) stopped
T02 >> 1463128214.89470696 Hamiltonian (21826.63104s) started
T02 >> 1463128214.89472198 vbar (10.23125s) started
T02 << 1463128214.92285609 vbar (10.25938s) stopped
T02 >> 1463128214.92294693 XC 3D grid (11779.67825s) started
T02 >> 1463128215.35930109 van der Waals (11396.07926s) started
T02 >> 1463128215.46245193 semilocal (2292.59957s) started
T02 << 1463128220.87147498 semilocal (2298.00859s) stopped
T02 >> 1463128220.94053411 redistribute (1162.85759s) started
T02 << 1463128221.92595291 redistribute (1163.84301s) stopped
T02 >> 1463128221.92606711 libvdwxc nonlocal (7865.55558s) started
T02 << 1463128240.11403394 libvdwxc nonlocal (7883.74354s) stopped
T02 >> 1463128240.11411095 redistribute (1163.84304s) started
T02 << 1463128241.92094707 redistribute (1165.64988s) stopped
T02 << 1463128241.92255902 van der Waals (11422.64251s) stopped
T02 << 1463128242.33640003 XC 3D grid (11807.09170s) stopped
T02 >> 1463128242.33644199 Poisson (2146.56530s) started
T02 << 1463128246.77798009 Poisson (2151.00683s) stopped
T02 >> 1463128246.77808809 Hartree integrate/restrict (161.54817s) started
T02 << 1463128246.81632495 Hartree integrate/restrict (161.58641s) stopped
T02 >> 1463128246.81646609 Hartree integrate/restrict (161.58650s) started
T02 << 1463128247.15233207 Hartree integrate/restrict (161.92236s) stopped
T02 >> 1463128247.15241003 Atomic (4338.03444s) started
T02 >> 1463128247.15521002 XC Correction (0.01564s) started
T02 << 1463128247.15523291 XC Correction (0.01566s) stopped
T02 << 1463128259.95541406 Atomic (4350.83744s) stopped
T02 >> 1463128259.95553899 Communicate (3390.45012s) started
T02 << 1463128271.99992895 Communicate (3402.49451s) stopped
T02 << 1463128271.99995804 Hamiltonian (21883.73629s) stopped
T02 >> 1463128271.99997902 LCAO eigensolver (36032.87565s) started
T02 >> 1463128271.99999094 Potential matrix (756.35136s) started
T02 << 1463128273.43734789 Potential matrix (757.78871s) stopped
T02 >> 1463128273.43741798 DistributedAtomicCorrection (418.52915s) started
T02 << 1463128274.27830696 DistributedAtomicCorrection (419.37004s) stopped
T02 >> 1463128274.27841902 Distribute overlap matrix (3747.10547s) started
T02 >> 1463128274.27844310 blocked summation (2847.08326s) started
T02 << 1463128280.82714200 blocked summation (2853.63196s) stopped
T02 >> 1463128280.83642411 Scalapack redistribute (894.96001s) started
T02 << 1463128281.79705191 Scalapack redistribute (895.92063s) stopped
T02 << 1463128281.79714608 Distribute overlap matrix (3754.62420s) stopped
T02 >> 1463128281.80172896 Blacs Orbital Layouts (29638.01000s) started
T02 >> 1463128281.80994296 General diagonalize (29468.80708s) started
T02 << 1463128339.72946501 General diagonalize (29526.72661s) stopped
T02 >> 1463128339.72950912 Redistribute coefs (2.56078s) started
T02 << 1463128339.73423100 Redistribute coefs (2.56550s) stopped
T02 >> 1463128339.73427200 Send coefs to domains (162.10048s) started
T02 << 1463128340.17245197 Send coefs to domains (162.53866s) stopped
T02 << 1463128340.17266011 Blacs Orbital Layouts (29696.38093s) stopped
T02 >> 1463128340.17270494 Calculate projections (1470.33532s) started
T02 << 1463128343.04352808 Calculate projections (1473.20614s) stopped
T02 << 1463128343.04386806 LCAO eigensolver (36103.91953s) stopped
T02 >> 1463128344.11205697 Density (8042.53294s) started
T02 >> 1463128344.11207199 Pseudo density (6643.15083s) started
T02 >> 1463128344.11479402 Calculate density matrix (6065.20505s) started
T02 << 1463128358.46616411 Calculate density matrix (6079.55642s) stopped
T02 >> 1463128358.46621895 Construct density (569.36177s) started
T02 << 1463128359.80702901 Construct density (570.70258s) stopped
T02 >> 1463128359.82342291 Symmetrize density (0.03507s) started
T02 << 1463128359.82347703 Symmetrize density (0.03512s) stopped
T02 << 1463128359.82577705 Pseudo density (6658.86454s) stopped
T02 >> 1463128359.82583189 Atomic density matrices (1225.78491s) started
T02 << 1463128362.69558001 Atomic density matrices (1228.65466s) stopped
T02 >> 1463128362.69563198 Multipole moments (5.46435s) started
T02 << 1463128362.71152711 Multipole moments (5.48025s) stopped
T02 >> 1463128362.71155095 Normalize (2.71022s) started
T02 << 1463128362.71772003 Normalize (2.71639s) stopped
T02 >> 1463128362.71776295 Mix (165.38783s) started
T02 << 1463128363.13069510 Mix (165.80076s) stopped
T02 << 1463128363.13073492 Density (8061.55162s) stopped
T02 >> 1463128363.13075709 Hamiltonian (21883.73631s) started
T02 >> 1463128363.13077092 vbar (10.25943s) started
T02 << 1463128363.15399504 vbar (10.28265s) stopped
T02 >> 1463128363.15415812 XC 3D grid (11807.09174s) started
T02 >> 1463128363.59821510 van der Waals (11422.64257s) started
T02 >> 1463128363.70271993 semilocal (2298.00868s) started
T02 << 1463128369.08955312 semilocal (2303.39551s) stopped
T02 >> 1463128369.15824008 redistribute (1165.64994s) started
T02 << 1463128370.16831708 redistribute (1166.66002s) stopped
T02 >> 1463128370.16842794 libvdwxc nonlocal (7883.74360s) started
T02 << 1463128388.43080902 libvdwxc nonlocal (7902.00598s) stopped
T02 >> 1463128388.43087912 redistribute (1166.66005s) started
T02 << 1463128390.24351001 redistribute (1168.47268s) stopped
T02 << 1463128390.24509692 van der Waals (11449.28945s) stopped
T02 << 1463128390.65784693 XC 3D grid (11834.59543s) stopped
T02 >> 1463128390.65789604 Poisson (2151.00692s) started
T02 << 1463128395.09099507 Poisson (2155.44002s) stopped
T02 >> 1463128395.09111810 Hartree integrate/restrict (161.92240s) started
T02 << 1463128395.12792706 Hartree integrate/restrict (161.95921s) stopped
T02 >> 1463128395.12805390 Hartree integrate/restrict (161.95929s) started
T02 << 1463128395.47813010 Hartree integrate/restrict (162.30937s) stopped
T02 >> 1463128395.47821593 Atomic (4350.83747s) started
T02 >> 1463128395.48102307 XC Correction (0.01568s) started
T02 << 1463128395.48104501 XC Correction (0.01570s) stopped
T02 << 1463128408.25866604 Atomic (4363.61792s) stopped
T02 >> 1463128408.25879312 Communicate (3402.49453s) started
T02 << 1463128420.22882009 Communicate (3414.46455s) stopped
T02 << 1463128420.22885704 Hamiltonian (21940.83441s) stopped
T02 >> 1463128420.22890091 LCAO eigensolver (36103.91955s) started
T02 >> 1463128420.22891402 Potential matrix (757.78875s) started
T02 << 1463128421.66223097 Potential matrix (759.22207s) stopped
T02 >> 1463128421.66231608 DistributedAtomicCorrection (419.37008s) started
T02 << 1463128422.50207996 DistributedAtomicCorrection (420.20984s) stopped
T02 >> 1463128422.50218892 Distribute overlap matrix (3754.62421s) started
T02 >> 1463128422.50221205 blocked summation (2853.63199s) started
T02 << 1463128429.08380294 blocked summation (2860.21358s) stopped
T02 >> 1463128429.09311390 Scalapack redistribute (895.92069s) started
T02 << 1463128430.04597497 Scalapack redistribute (896.87355s) stopped
T02 << 1463128430.04606891 Distribute overlap matrix (3762.16809s) stopped
T02 >> 1463128430.05040693 Blacs Orbital Layouts (29696.38095s) started
T02 >> 1463128430.05812907 General diagonalize (29526.72664s) started
T02 << 1463128486.10545993 General diagonalize (29582.77397s) stopped
T02 >> 1463128486.10550189 Redistribute coefs (2.56553s) started
T02 << 1463128486.11006999 Redistribute coefs (2.57010s) stopped
T02 >> 1463128486.11011004 Send coefs to domains (162.53869s) started
T02 << 1463128486.26502395 Send coefs to domains (162.69360s) stopped
T02 << 1463128486.26526594 Blacs Orbital Layouts (29752.59581s) stopped
T02 >> 1463128486.26531196 Calculate projections (1473.20619s) started
T02 << 1463128489.14142299 Calculate projections (1476.08230s) stopped
T02 << 1463128489.14176798 LCAO eigensolver (36172.83242s) stopped
T02 >> 1463128490.21521807 Density (8061.55163s) started
T02 >> 1463128490.21523309 Pseudo density (6658.86458s) started
T02 >> 1463128490.21826291 Calculate density matrix (6079.55646s) started
T02 << 1463128504.58061790 Calculate density matrix (6093.91882s) stopped
T02 >> 1463128504.58067989 Construct density (570.70263s) started
T02 << 1463128505.91730809 Construct density (572.03926s) stopped
T02 >> 1463128505.93369198 Symmetrize density (0.03514s) started
T02 << 1463128505.93374705 Symmetrize density (0.03519s) stopped
T02 << 1463128505.93602109 Pseudo density (6674.58537s) stopped
T02 >> 1463128505.93607593 Atomic density matrices (1228.65469s) started
T02 << 1463128508.86263108 Atomic density matrices (1231.58124s) stopped
T02 >> 1463128508.86267900 Multipole moments (5.48026s) started
T02 << 1463128508.87842298 Multipole moments (5.49601s) stopped
T02 >> 1463128508.87844706 Normalize (2.71642s) started
T02 << 1463128508.88476992 Normalize (2.72275s) stopped
T02 >> 1463128508.88481808 Mix (165.80080s) started
T02 << 1463128509.29208589 Mix (166.20807s) stopped
T02 << 1463128509.29214191 Density (8080.62855s) stopped
T02 >> 1463128509.29216790 Hamiltonian (21940.83444s) started
T02 >> 1463128509.29218292 vbar (10.28275s) started
T02 << 1463128509.31876302 vbar (10.30933s) stopped
T02 >> 1463128509.31890106 XC 3D grid (11834.59546s) started
T02 >> 1463128509.77105308 van der Waals (11449.28954s) started
T02 >> 1463128509.87798309 semilocal (2303.39558s) started
T02 << 1463128515.35352206 semilocal (2308.87112s) stopped
T02 >> 1463128515.42297506 redistribute (1168.47275s) started
T02 << 1463128516.31595612 redistribute (1169.36573s) stopped
T02 >> 1463128516.31606603 libvdwxc nonlocal (7902.00603s) started
T02 << 1463128534.89314198 libvdwxc nonlocal (7920.58311s) stopped
T02 >> 1463128534.89321804 redistribute (1169.36576s) started
T02 << 1463128536.85583496 redistribute (1171.32838s) stopped
T02 << 1463128536.85691595 van der Waals (11476.37540s) stopped
T02 << 1463128537.27398801 XC 3D grid (11862.55055s) stopped
T02 >> 1463128537.27404499 Poisson (2155.44012s) started
T02 << 1463128541.69062400 Poisson (2159.85670s) stopped
T02 >> 1463128541.69070697 Hartree integrate/restrict (162.30940s) started
T02 << 1463128541.73379302 Hartree integrate/restrict (162.35249s) stopped
T02 >> 1463128541.73384190 Hartree integrate/restrict (162.35252s) started
T02 << 1463128542.08063197 Hartree integrate/restrict (162.69931s) stopped
T02 >> 1463128542.08072805 Atomic (4363.61794s) started
T02 >> 1463128542.08411193 XC Correction (0.01571s) started
T02 << 1463128542.08413410 XC Correction (0.01573s) stopped
T02 << 1463128554.60107493 Atomic (4376.13829s) stopped
T02 >> 1463128554.60121799 Communicate (3414.46458s) started
T02 << 1463128566.15576100 Communicate (3426.01912s) stopped
T02 << 1463128566.15579891 Hamiltonian (21997.69807s) stopped
T02 >> 1463128566.15582490 LCAO eigensolver (36172.83244s) started
T02 >> 1463128566.15583801 Potential matrix (759.22212s) started
T02 << 1463128567.58460093 Potential matrix (760.65088s) stopped
T02 >> 1463128567.58469200 DistributedAtomicCorrection (420.20988s) started
T02 << 1463128568.44579005 DistributedAtomicCorrection (421.07098s) stopped
T02 >> 1463128568.44593501 Distribute overlap matrix (3762.16810s) started
T02 >> 1463128568.44596100 blocked summation (2860.21361s) started
T02 << 1463128574.96547294 blocked summation (2866.73312s) stopped
T02 >> 1463128574.97506404 Scalapack redistribute (896.87360s) started
T02 << 1463128576.00456405 Scalapack redistribute (897.90310s) stopped
T02 << 1463128576.00469708 Distribute overlap matrix (3769.72686s) stopped
T02 >> 1463128576.00922489 Blacs Orbital Layouts (29752.59583s) started
T02 >> 1463128576.01716208 General diagonalize (29582.77401s) started
T02 << 1463128633.60743499 General diagonalize (29640.36428s) stopped
T02 >> 1463128633.60748601 Redistribute coefs (2.57013s) started
T02 << 1463128633.61317706 Redistribute coefs (2.57582s) stopped
T02 >> 1463128633.61322689 Send coefs to domains (162.69364s) started
T02 << 1463128634.06279612 Send coefs to domains (163.14321s) stopped
T02 << 1463128634.06301689 Blacs Orbital Layouts (29810.64962s) stopped
T02 >> 1463128634.06307602 Calculate projections (1476.08236s) started
T02 << 1463128636.92607188 Calculate projections (1478.94535s) stopped
T02 << 1463128636.92644811 LCAO eigensolver (36243.60306s) stopped
T02 << 1463128638.01480389 SCF-cycle (66983.90736s) stopped
T02 >> 1463128642.46271110 Force calculation (8657.41198s) started
T02 >> 1463128642.46275306 LCAO forces (6983.01489s) started
T02 >> 1463128642.46309400 Initial (0.00229s) started
T02 << 1463128642.46310496 Initial (0.00230s) stopped
T02 >> 1463128642.47046995 Get density matrix (3726.05512s) started
T02 << 1463128651.66204500 Get density matrix (3735.24669s) stopped
T02 >> 1463128651.66210294 Potential (973.77927s) started
T02 << 1463128661.38993311 Potential (983.50710s) stopped
T02 >> 1463128661.39000797 Get density matrix (3735.24674s) started
T02 << 1463128689.46771789 Get density matrix (3763.32445s) stopped
T02 >> 1463128689.46779299 Prepare TCI loop (268.20120s) started
T02 >> 1463128689.46856594 Get neighbors (217.64835s) started
T02 << 1463128691.86537099 Get neighbors (220.04515s) stopped
T02 >> 1463128691.86595106 broadcast dH (50.43390s) started
T02 << 1463128692.64457202 broadcast dH (51.21252s) stopped
T02 << 1463128692.64462209 Prepare TCI loop (271.37803s) stopped
T02 >> 1463128692.64464593 Not so complicated loop (646.21374s) started
T02 << 1463128699.32783890 Not so complicated loop (652.89693s) stopped
T02 >> 1463128699.48031592 Complicated loop (1353.26059s) started
T02 << 1463128713.34027791 Complicated loop (1367.12055s) stopped
T02 >> 1463128713.35403299 Wait for sum (0.01096s) started
T02 << 1463128713.35412598 Wait for sum (0.01105s) stopped
T02 << 1463128713.35414100 LCAO forces (7053.90628s) stopped
T02 << 1463128729.62589502 Force calculation (8744.57516s) stopped
T02 >> 1463128729.64565992 Initialization (14335.88143s) started
T02 << 1463128729.64585304 Initialization (14335.88162s) stopped
T02 >> 1463128729.64615011 Initialization (14335.88164s) started
T02 << 1463128729.64628696 Initialization (14335.88178s) stopped
T02 >> 1463128729.64642310 Initialization (14335.88179s) started
T02 << 1463128729.64655709 Initialization (14335.88193s) stopped
T02 >> 1463128749.99684691 Initialization (14335.88195s) started
T02 >> 1463128750.06381798 Basic WFS set positions (14.07781s) started
T02 >> 1463128750.06384611 Redistribute (0.03481s) started
T02 << 1463128750.06397891 Redistribute (0.03495s) stopped
T02 << 1463128750.23504496 Basic WFS set positions (14.24904s) stopped
T02 >> 1463128750.23509097 Basis functions set positions (226.72324s) started
T02 << 1463128752.70358896 Basis functions set positions (229.19174s) stopped
T02 >> 1463128752.70750594 TCI: Calculate S, T, P (2122.99136s) started
T02 << 1463128776.87179899 TCI: Calculate S, T, P (2147.15565s) stopped
T02 >> 1463128776.87194800 blocked summation (3986.14153s) started
T02 << 1463128825.91867805 blocked summation (4035.18826s) stopped
T02 >> 1463128825.92770290 Scalapack redistribute (529.05640s) started
T02 << 1463128830.92272305 Scalapack redistribute (534.05142s) stopped
T02 >> 1463128830.92383599 blocked summation (4035.18831s) started
T02 << 1463128831.86637902 blocked summation (4036.13085s) stopped
T02 >> 1463128831.87566400 Scalapack redistribute (534.05146s) started
T02 << 1463128832.21309710 Scalapack redistribute (534.38889s) stopped
T02 >> 1463128832.21544909 Redistribute (0.14915s) started
T02 << 1463128832.21630311 Redistribute (0.15000s) stopped
T02 >> 1463128834.04225397 Redistribute (0.15002s) started
T02 << 1463128834.04296589 Redistribute (0.15073s) stopped
T02 >> 1463128834.06282806 LCAO WFS Initialize (7253.76679s) started
T02 >> 1463128834.06291604 Density initialize from wavefunctions (1453.00875s) started
T02 >> 1463128834.06770110 Calculate density matrix (997.30876s) started
T02 << 1463128843.99977398 Calculate density matrix (1007.24083s) stopped
T02 >> 1463128843.99985099 Construct density (133.87469s) started
T02 << 1463128845.33218694 Construct density (135.20703s) stopped
T02 >> 1463128845.34670091 Symmetrize density (0.00820s) started
T02 << 1463128845.34676695 Symmetrize density (0.00826s) stopped
T02 << 1463128848.58831501 Density initialize from wavefunctions (1467.53415s) stopped
T02 >> 1463128848.58862305 Hamiltonian (5799.74810s) started
T02 >> 1463128848.58864093 vbar (2.43773s) started
T02 << 1463128848.60799599 vbar (2.45709s) stopped
T02 >> 1463128848.60810590 XC 3D grid (2804.12564s) started
T02 >> 1463128849.11553407 van der Waals (2713.14152s) started
T02 >> 1463128849.22620010 semilocal (550.96631s) started
T02 << 1463128854.67009401 semilocal (556.41021s) stopped
T02 >> 1463128854.74040389 redistribute (269.50609s) started
T02 << 1463128855.63901806 redistribute (270.40470s) stopped
T02 >> 1463128855.63907099 libvdwxc nonlocal (1874.82921s) started
T02 << 1463128874.28629208 libvdwxc nonlocal (1893.47643s) stopped
T02 >> 1463128874.28637099 redistribute (270.40474s) started
T02 << 1463128875.91363406 redistribute (272.03201s) stopped
T02 << 1463128875.91502190 van der Waals (2739.94101s) stopped
T02 << 1463128876.32983088 XC 3D grid (2831.84736s) stopped
T02 >> 1463128876.32987809 Poisson (1029.28218s) started
T02 << 1463128885.81937599 Poisson (1038.77168s) stopped
T02 >> 1463128885.81944489 Hartree integrate/restrict (38.68489s) started
T02 << 1463128885.86098695 Hartree integrate/restrict (38.72644s) stopped
T02 >> 1463128885.86111999 Hartree integrate/restrict (38.72653s) started
T02 << 1463128886.18747807 Hartree integrate/restrict (39.05288s) stopped
T02 >> 1463128886.18755102 Atomic (1094.94833s) started
T02 >> 1463128886.19119501 XC Correction (0.00395s) started
T02 << 1463128886.19122195 XC Correction (0.00397s) stopped
T02 << 1463128899.12086105 Atomic (1107.88164s) stopped
T02 >> 1463128899.12105298 Communicate (830.20915s) started
T02 << 1463128910.19049096 Communicate (841.27859s) stopped
T02 << 1463128910.19052291 Hamiltonian (5861.35000s) stopped
T02 << 1463128910.19053602 LCAO WFS Initialize (7329.89450s) stopped
T02 << 1463128910.20285106 Initialization (14496.08795s) stopped
T02 >> 1463128910.23073411 SCF-cycle (66983.90738s) started
T02 >> 1463128910.23079205 LCAO eigensolver (36243.60308s) started
T02 >> 1463128910.23080492 Potential matrix (760.65094s) started
T02 << 1463128911.65727711 Potential matrix (762.07741s) stopped
T02 >> 1463128911.65734696 DistributedAtomicCorrection (421.07102s) started
T02 << 1463128912.51383591 DistributedAtomicCorrection (421.92751s) stopped
T02 >> 1463128912.51388001 Distribute overlap matrix (3769.72688s) started
T02 >> 1463128912.51392388 blocked summation (2866.73316s) started
T02 << 1463128919.27560806 blocked summation (2873.49485s) stopped
T02 >> 1463128919.28610110 Scalapack redistribute (897.90318s) started
T02 << 1463128919.94395399 Scalapack redistribute (898.56104s) stopped
T02 << 1463128919.94400692 Distribute overlap matrix (3777.15700s) stopped
T02 >> 1463128919.94857693 Blacs Orbital Layouts (29810.64964s) started
T02 >> 1463128919.95652604 General diagonalize (29640.36432s) started
T02 << 1463128976.55310607 General diagonalize (29696.96090s) stopped
T02 >> 1463128976.55315900 Redistribute coefs (2.57586s) started
T02 << 1463128976.55903697 Redistribute coefs (2.58173s) stopped
T02 >> 1463128976.55909395 Send coefs to domains (163.14326s) started
T02 << 1463128976.65555310 Send coefs to domains (163.23972s) stopped
T02 << 1463128976.65579796 Blacs Orbital Layouts (29867.35686s) stopped
T02 >> 1463128976.65583491 Calculate projections (1478.94541s) started
T02 << 1463128979.50630903 Calculate projections (1481.79589s) stopped
T02 << 1463128979.50679207 LCAO eigensolver (36312.87908s) stopped
T02 >> 1463128980.59618306 Density (8080.62857s) started
T02 >> 1463128980.59620094 Pseudo density (6674.58541s) started
T02 >> 1463128980.59850693 Calculate density matrix (6093.91886s) started
T02 << 1463128995.02846789 Calculate density matrix (6108.34882s) stopped
T02 >> 1463128995.02853203 Construct density (572.03931s) started
T02 << 1463128996.35592389 Construct density (573.36670s) stopped
T02 >> 1463128996.37050009 Symmetrize density (0.03521s) started
T02 << 1463128996.37057090 Symmetrize density (0.03528s) stopped
T02 << 1463128996.37257099 Pseudo density (6690.36178s) stopped
T02 >> 1463128996.37263799 Atomic density matrices (1231.58127s) started
T02 << 1463128999.30822802 Atomic density matrices (1234.51686s) stopped
T02 >> 1463128999.30828190 Multipole moments (5.49602s) started
T02 << 1463128999.32406211 Multipole moments (5.51181s) stopped
T02 >> 1463128999.32408595 Normalize (2.72278s) started
T02 << 1463128999.32977200 Normalize (2.72847s) stopped
T02 >> 1463128999.32989311 Mix (166.20812s) started
T02 << 1463128999.68726301 Mix (166.56549s) stopped
T02 << 1463128999.68736291 Density (8099.71974s) stopped
T02 >> 1463128999.68740797 Hamiltonian (21997.69808s) started
T02 >> 1463128999.68742609 vbar (10.30941s) started
T02 << 1463128999.71104789 vbar (10.33303s) stopped
T02 >> 1463128999.71118689 XC 3D grid (11862.55060s) started
T02 >> 1463129000.18922591 van der Waals (11476.37545s) started
T02 >> 1463129000.30054307 semilocal (2308.87119s) started
T02 << 1463129005.72776794 semilocal (2314.29842s) stopped
T02 >> 1463129005.80338907 redistribute (1171.32842s) started
T02 << 1463129006.78787494 redistribute (1172.31290s) stopped
T02 >> 1463129006.78803396 libvdwxc nonlocal (7920.58316s) started
T02 << 1463129025.28354096 libvdwxc nonlocal (7939.07867s) stopped
T02 >> 1463129025.28360605 redistribute (1172.31294s) started
T02 << 1463129027.07177305 redistribute (1174.10111s) stopped
T02 << 1463129027.07338095 van der Waals (11503.25961s) stopped
T02 << 1463129027.48803592 XC 3D grid (11890.32745s) stopped
T02 >> 1463129027.48808694 Poisson (2159.85676s) started
T02 << 1463129031.87834406 Poisson (2164.24702s) stopped
T02 >> 1463129031.87841296 Hartree integrate/restrict (162.69936s) started
T02 << 1463129031.92574692 Hartree integrate/restrict (162.74669s) stopped
T02 >> 1463129031.92581010 Hartree integrate/restrict (162.74673s) started
T02 << 1463129032.25019789 Hartree integrate/restrict (163.07112s) stopped
T02 >> 1463129032.25029111 Atomic (4376.13832s) started
T02 >> 1463129032.25383306 XC Correction (0.01575s) started
T02 << 1463129032.25385308 XC Correction (0.01577s) stopped
T02 << 1463129045.16594410 Atomic (4389.05397s) stopped
T02 >> 1463129045.16611290 Communicate (3426.01914s) started
T02 << 1463129056.28456211 Communicate (3437.13759s) stopped
T02 << 1463129056.28460693 Hamiltonian (22054.29528s) stopped
T02 >> 1463129056.28463411 LCAO eigensolver (36312.87910s) started
T02 >> 1463129056.28467488 Potential matrix (762.07745s) started
T02 << 1463129057.71453810 Potential matrix (763.50731s) stopped
T02 >> 1463129057.71463990 DistributedAtomicCorrection (421.92754s) started
T02 << 1463129058.59470391 DistributedAtomicCorrection (422.80761s) stopped
T02 >> 1463129058.59485888 Distribute overlap matrix (3777.15702s) started
T02 >> 1463129058.59488511 blocked summation (2873.49488s) started
T02 << 1463129065.28788710 blocked summation (2880.18788s) stopped
T02 >> 1463129065.29755402 Scalapack redistribute (898.56107s) started
T02 << 1463129065.98435712 Scalapack redistribute (899.24788s) stopped
T02 << 1463129065.98445296 Distribute overlap matrix (3784.54661s) stopped
T02 >> 1463129065.98889303 Blacs Orbital Layouts (29867.35688s) started
T02 >> 1463129065.99718308 General diagonalize (29696.96094s) started
T02 << 1463129123.75440001 General diagonalize (29754.71816s) stopped
T02 >> 1463129123.75445199 Redistribute coefs (2.58178s) started
T02 << 1463129123.75972199 Redistribute coefs (2.58705s) stopped
T02 >> 1463129123.75976992 Send coefs to domains (163.23977s) started
T02 << 1463129123.85172701 Send coefs to domains (163.33172s) stopped
T02 << 1463129123.85193706 Blacs Orbital Layouts (29925.21993s) stopped
T02 >> 1463129123.85198593 Calculate projections (1481.79595s) started
T02 << 1463129126.70308495 Calculate projections (1484.64704s) stopped
T02 << 1463129126.70345497 LCAO eigensolver (36383.29792s) stopped
T02 >> 1463129127.79380608 Density (8099.71976s) started
T02 >> 1463129127.79382300 Pseudo density (6690.36183s) started
T02 >> 1463129127.79578900 Calculate density matrix (6108.34887s) started
T02 << 1463129142.23984790 Calculate density matrix (6122.79293s) stopped
T02 >> 1463129142.23991394 Construct density (573.36676s) started
T02 << 1463129143.57309604 Construct density (574.69994s) stopped
T02 >> 1463129143.58756900 Symmetrize density (0.03530s) started
T02 << 1463129143.58763599 Symmetrize density (0.03537s) stopped
T02 << 1463129143.58963299 Pseudo density (6706.15764s) stopped
T02 >> 1463129143.58970094 Atomic density matrices (1234.51689s) started
T02 << 1463129146.56527901 Atomic density matrices (1237.49246s) stopped
T02 >> 1463129146.56533289 Multipole moments (5.51182s) started
T02 << 1463129146.58090806 Multipole moments (5.52740s) stopped
T02 >> 1463129146.58093309 Normalize (2.72856s) started
T02 << 1463129146.58687901 Normalize (2.73451s) stopped
T02 >> 1463129146.58697009 Mix (166.56559s) started
T02 << 1463129146.94206810 Mix (166.92068s) stopped
T02 << 1463129146.94215488 Density (8118.86811s) stopped
T02 >> 1463129146.94219208 Hamiltonian (22054.29529s) started
T02 >> 1463129146.94220901 vbar (10.33311s) started
T02 << 1463129146.97179198 vbar (10.36269s) stopped
T02 >> 1463129146.97198701 XC 3D grid (11890.32749s) started
T02 >> 1463129147.43645406 van der Waals (11503.25972s) started
T02 >> 1463129147.54792190 semilocal (2314.29847s) started
T02 << 1463129152.91388893 semilocal (2319.66444s) stopped
T02 >> 1463129152.98224998 redistribute (1174.10118s) started
T02 << 1463129153.97748399 redistribute (1175.09642s) stopped
T02 >> 1463129153.97764802 libvdwxc nonlocal (7939.07872s) started
T02 << 1463129172.71471095 libvdwxc nonlocal (7957.81578s) stopped
T02 >> 1463129172.71479607 redistribute (1175.09646s) started
T02 << 1463129174.38970399 redistribute (1176.77137s) stopped
T02 << 1463129174.39107800 van der Waals (11530.21434s) stopped
T02 << 1463129174.80950189 XC 3D grid (11918.16500s) stopped
T02 >> 1463129174.80955410 Poisson (2164.24707s) started
T02 << 1463129180.64188790 Poisson (2170.07940s) stopped
T02 >> 1463129180.64195395 Hartree integrate/restrict (163.07116s) started
T02 << 1463129180.68792892 Hartree integrate/restrict (163.11714s) stopped
T02 >> 1463129180.68797803 Hartree integrate/restrict (163.11717s) started
T02 << 1463129181.01748490 Hartree integrate/restrict (163.44667s) stopped
T02 >> 1463129181.01757002 Atomic (4389.05400s) started
T02 >> 1463129181.02093410 XC Correction (0.01578s) started
T02 << 1463129181.02096105 XC Correction (0.01581s) stopped
T02 << 1463129193.90700889 Atomic (4401.94344s) stopped
T02 >> 1463129193.90716600 Communicate (3437.13762s) started
T02 << 1463129205.13668895 Communicate (3448.36715s) stopped
T02 << 1463129205.13673306 Hamiltonian (22112.48984s) stopped
T02 >> 1463129205.13676095 LCAO eigensolver (36383.29794s) started
T02 >> 1463129205.13677502 Potential matrix (763.50737s) started
T02 << 1463129206.56771994 Potential matrix (764.93831s) stopped
T02 >> 1463129206.56782293 DistributedAtomicCorrection (422.80765s) started
T02 << 1463129207.45032191 DistributedAtomicCorrection (423.69015s) stopped
T02 >> 1463129207.45047593 Distribute overlap matrix (3784.54662s) started
T02 >> 1463129207.45050192 blocked summation (2880.18792s) started
T02 << 1463129214.28173709 blocked summation (2887.01916s) stopped
T02 >> 1463129214.29107594 Scalapack redistribute (899.24793s) started
T02 << 1463129214.88058710 Scalapack redistribute (899.83744s) stopped
T02 << 1463129214.88067603 Distribute overlap matrix (3791.97682s) stopped
T02 >> 1463129214.88550901 Blacs Orbital Layouts (29925.21995s) started
T02 >> 1463129214.89345598 General diagonalize (29754.71820s) started
T02 << 1463129272.81601405 General diagonalize (29812.64076s) stopped
T02 >> 1463129272.81605697 Redistribute coefs (2.58708s) started
T02 << 1463129272.82128406 Redistribute coefs (2.59231s) stopped
T02 >> 1463129272.82134008 Send coefs to domains (163.33177s) started
T02 << 1463129272.93222690 Send coefs to domains (163.44266s) stopped
T02 << 1463129272.93266201 Blacs Orbital Layouts (29983.26710s) stopped
T02 >> 1463129272.93270302 Calculate projections (1484.64711s) started
T02 << 1463129275.80531693 Calculate projections (1487.51972s) stopped
T02 << 1463129275.80575490 LCAO eigensolver (36453.96694s) stopped
T02 >> 1463129276.87398911 Density (8118.86813s) started
T02 >> 1463129276.87400508 Pseudo density (6706.15770s) started
T02 >> 1463129276.87655711 Calculate density matrix (6122.79297s) started
T02 << 1463129291.25730395 Calculate density matrix (6137.17372s) stopped
T02 >> 1463129291.25741100 Construct density (574.70000s) started
T02 << 1463129292.59126091 Construct density (576.03385s) stopped
T02 >> 1463129292.60785890 Symmetrize density (0.03539s) started
T02 << 1463129292.60791492 Symmetrize density (0.03545s) stopped
T02 << 1463129292.61019492 Pseudo density (6721.89389s) stopped
T02 >> 1463129292.61025095 Atomic density matrices (1237.49249s) started
T02 << 1463129295.51315308 Atomic density matrices (1240.39539s) stopped
T02 >> 1463129295.51320291 Multipole moments (5.52741s) started
T02 << 1463129295.52871394 Multipole moments (5.54292s) stopped
T02 >> 1463129295.52873802 Normalize (2.73458s) started
T02 << 1463129295.53610611 Normalize (2.74195s) stopped
T02 >> 1463129295.53615904 Mix (166.92077s) started
T02 << 1463129295.92171788 Mix (167.30633s) stopped
T02 << 1463129295.92174792 Density (8137.91589s) stopped
T02 >> 1463129295.92177010 Hamiltonian (22112.48985s) started
T02 >> 1463129295.92178512 vbar (10.36280s) started
T02 << 1463129295.94040990 vbar (10.38142s) stopped
T02 >> 1463129295.94050789 XC 3D grid (11918.16504s) started
T02 >> 1463129296.43330503 van der Waals (11530.21439s) started
T02 >> 1463129296.54253697 semilocal (2319.66455s) started
T02 << 1463129301.97089005 semilocal (2325.09290s) stopped
T02 >> 1463129302.04103088 redistribute (1176.77143s) started
T02 << 1463129302.98585701 redistribute (1177.71625s) stopped
T02 >> 1463129302.98597097 libvdwxc nonlocal (7957.81584s) started
T02 << 1463129320.99759197 libvdwxc nonlocal (7975.82746s) stopped
T02 >> 1463129320.99768305 redistribute (1177.71628s) started
T02 << 1463129323.04624104 redistribute (1179.76484s) stopped
T02 << 1463129323.04757404 van der Waals (11556.82865s) stopped
T02 << 1463129323.46397591 XC 3D grid (11945.68851s) stopped
T02 >> 1463129323.46402311 Poisson (2170.07945s) started
T02 << 1463129327.89155507 Poisson (2174.50698s) stopped
T02 >> 1463129327.89162493 Hartree integrate/restrict (163.44671s) started
T02 << 1463129327.92782688 Hartree integrate/restrict (163.48291s) stopped
T02 >> 1463129327.92792797 Hartree integrate/restrict (163.48299s) started
T02 << 1463129328.26888800 Hartree integrate/restrict (163.82395s) stopped
T02 >> 1463129328.26896906 Atomic (4401.94347s) started
T02 >> 1463129328.27187705 XC Correction (0.01582s) started
T02 << 1463129328.27190089 XC Correction (0.01584s) stopped
T02 << 1463129341.18899703 Atomic (4414.86350s) stopped
T02 >> 1463129341.18912792 Communicate (3448.36718s) started
T02 << 1463129352.20108795 Communicate (3459.37914s) stopped
T02 << 1463129352.20112705 Hamiltonian (22168.76920s) stopped
T02 >> 1463129352.20115089 LCAO eigensolver (36453.96696s) started
T02 >> 1463129352.20116401 Potential matrix (764.93837s) started
T02 << 1463129353.63147211 Potential matrix (766.36868s) stopped
T02 >> 1463129353.63154006 DistributedAtomicCorrection (423.69019s) started
T02 << 1463129354.48962212 DistributedAtomicCorrection (424.54828s) stopped
T02 >> 1463129354.48974109 Distribute overlap matrix (3791.97684s) started
T02 >> 1463129354.48976493 blocked summation (2887.01920s) started
T02 << 1463129361.42244792 blocked summation (2893.95188s) stopped
T02 >> 1463129361.43296599 Scalapack redistribute (899.83748s) started
T02 << 1463129361.97338605 Scalapack redistribute (900.37790s) stopped
T02 << 1463129361.97347498 Distribute overlap matrix (3799.46057s) stopped
T02 >> 1463129361.97804809 Blacs Orbital Layouts (29983.26712s) started
T02 >> 1463129361.98568606 General diagonalize (29812.64080s) started
T02 << 1463129421.54753995 General diagonalize (29872.20265s) stopped
T02 >> 1463129421.54758501 Redistribute coefs (2.59236s) started
T02 << 1463129421.55242205 Redistribute coefs (2.59719s) stopped
T02 >> 1463129421.55248189 Send coefs to domains (163.44274s) started
T02 << 1463129421.90535212 Send coefs to domains (163.79561s) stopped
T02 << 1463129421.90556407 Blacs Orbital Layouts (30043.19463s) stopped
T02 >> 1463129421.90561008 Calculate projections (1487.51977s) started
T02 << 1463129424.77493906 Calculate projections (1490.38910s) stopped
T02 << 1463129424.77527404 LCAO eigensolver (36526.54108s) stopped
T02 >> 1463129425.84855795 Density (8137.91590s) started
T02 >> 1463129425.84857297 Pseudo density (6721.89393s) started
T02 >> 1463129425.85088396 Calculate density matrix (6137.17380s) started
T02 << 1463129440.28289700 Calculate density matrix (6151.60581s) stopped
T02 >> 1463129440.28295302 Construct density (576.03390s) started
T02 << 1463129441.61018205 Construct density (577.36113s) stopped
T02 >> 1463129441.62667203 Symmetrize density (0.03546s) started
T02 << 1463129441.62672806 Symmetrize density (0.03552s) stopped
T02 << 1463129441.62899899 Pseudo density (6737.67436s) stopped
T02 >> 1463129441.62905407 Atomic density matrices (1240.39542s) started
T02 << 1463129444.44354105 Atomic density matrices (1243.20991s) stopped
T02 >> 1463129444.44358897 Multipole moments (5.54294s) started
T02 << 1463129444.46153402 Multipole moments (5.56089s) stopped
T02 >> 1463129444.46155691 Normalize (2.74199s) started
T02 << 1463129444.46793103 Normalize (2.74836s) stopped
T02 >> 1463129444.46797895 Mix (167.30636s) started
T02 << 1463129444.94697094 Mix (167.78535s) stopped
T02 << 1463129444.94702792 Density (8157.01437s) stopped
T02 >> 1463129444.94705606 Hamiltonian (22168.76922s) started
T02 >> 1463129444.94706988 vbar (10.38148s) started
T02 << 1463129444.97272110 vbar (10.40713s) stopped
T02 >> 1463129444.97281098 XC 3D grid (11945.68855s) started
T02 >> 1463129445.44505692 van der Waals (11556.82869s) started
T02 >> 1463129445.55598903 semilocal (2325.09295s) started
T02 << 1463129450.95765305 semilocal (2330.49462s) stopped
T02 >> 1463129451.02640390 redistribute (1179.76489s) started
T02 << 1463129452.00651693 redistribute (1180.74501s) stopped
T02 >> 1463129452.00667691 libvdwxc nonlocal (7975.82753s) started
T02 << 1463129470.93459010 libvdwxc nonlocal (7994.75544s) stopped
T02 >> 1463129470.93465710 redistribute (1180.74504s) started
T02 << 1463129472.56306410 redistribute (1182.37345s) stopped
T02 << 1463129472.56454897 van der Waals (11583.94819s) stopped
T02 << 1463129472.99269700 XC 3D grid (11973.70843s) stopped
T02 >> 1463129472.99275208 Poisson (2174.50703s) started
T02 << 1463129477.38766909 Poisson (2178.90195s) stopped
T02 >> 1463129477.38777089 Hartree integrate/restrict (163.82399s) started
T02 << 1463129477.43087101 Hartree integrate/restrict (163.86709s) stopped
T02 >> 1463129477.43092203 Hartree integrate/restrict (163.86712s) started
T02 << 1463129477.76763701 Hartree integrate/restrict (164.20384s) stopped
T02 >> 1463129477.76772499 Atomic (4414.86353s) started
T02 >> 1463129477.77115512 XC Correction (0.01586s) started
T02 << 1463129477.77118492 XC Correction (0.01589s) stopped
T02 << 1463129490.31931496 Atomic (4427.41512s) stopped
T02 >> 1463129490.31946397 Communicate (3459.37916s) started
T02 << 1463129501.28543591 Communicate (3470.34514s) stopped
T02 << 1463129501.28547597 Hamiltonian (22225.10764s) stopped
T02 >> 1463129501.28550291 LCAO eigensolver (36526.54110s) started
T02 >> 1463129501.28551698 Potential matrix (766.36872s) started
T02 << 1463129502.70949411 Potential matrix (767.79270s) stopped
T02 >> 1463129502.70959592 DistributedAtomicCorrection (424.54831s) started
T02 << 1463129503.57452106 DistributedAtomicCorrection (425.41324s) stopped
T02 >> 1463129503.57466698 Distribute overlap matrix (3799.46058s) started
T02 >> 1463129503.57469392 blocked summation (2893.95191s) started
T02 << 1463129510.47966909 blocked summation (2900.85689s) stopped
T02 >> 1463129510.48930597 Scalapack redistribute (900.37795s) started
T02 << 1463129511.02020001 Scalapack redistribute (900.90885s) stopped
T02 << 1463129511.02030492 Distribute overlap matrix (3806.90622s) stopped
T02 >> 1463129511.02437901 Blacs Orbital Layouts (30043.19465s) started
T02 >> 1463129511.03219008 General diagonalize (29872.20269s) started
T02 << 1463129567.76327300 General diagonalize (29928.93377s) stopped
T02 >> 1463129567.76332402 Redistribute coefs (2.59724s) started
T02 << 1463129567.76842403 Redistribute coefs (2.60234s) stopped
T02 >> 1463129567.76847291 Send coefs to domains (163.79565s) started
T02 << 1463129568.16621709 Send coefs to domains (164.19339s) stopped
T02 << 1463129568.16641688 Blacs Orbital Layouts (30100.33669s) stopped
T02 >> 1463129568.16647696 Calculate projections (1490.38915s) started
T02 << 1463129571.02270889 Calculate projections (1493.24538s) stopped
T02 << 1463129571.02305508 LCAO eigensolver (36596.27865s) stopped
T02 << 1463129572.10088491 SCF-cycle (67645.77753s) stopped
T02 >> 1463129576.54954696 Force calculation (8744.57519s) started
T02 >> 1463129576.54959106 LCAO forces (7053.90629s) started
T02 >> 1463129576.54994202 Initial (0.00231s) started
T02 << 1463129576.54995394 Initial (0.00232s) stopped
T02 >> 1463129576.55741310 Get density matrix (3763.32449s) started
T02 << 1463129585.79104996 Get density matrix (3772.55813s) stopped
T02 >> 1463129585.79112196 Potential (983.50715s) started
T02 << 1463129595.45706201 Potential (993.17309s) stopped
T02 >> 1463129595.45713210 Get density matrix (3772.55819s) started
T02 << 1463129623.66197395 Get density matrix (3800.76303s) stopped
T02 >> 1463129623.66204906 Prepare TCI loop (271.37804s) started
T02 >> 1463129623.66268611 Get neighbors (220.04520s) started
T02 << 1463129626.05124998 Get neighbors (222.43377s) stopped
T02 >> 1463129626.05155802 broadcast dH (51.21255s) started
T02 << 1463129626.81646109 broadcast dH (51.97745s) stopped
T02 << 1463129626.81651092 Prepare TCI loop (274.53251s) stopped
T02 >> 1463129626.81653190 Not so complicated loop (652.89697s) started
T02 << 1463129633.52041698 Not so complicated loop (659.60086s) stopped
T02 >> 1463129633.67538190 Complicated loop (1367.12060s) started
T02 << 1463129647.55754900 Complicated loop (1381.00276s) stopped
T02 >> 1463129647.56802797 Wait for sum (0.01107s) started
T02 << 1463129647.56812406 Wait for sum (0.01117s) stopped
T02 << 1463129647.56813908 LCAO forces (7124.92484s) stopped
T02 << 1463129663.85291505 Force calculation (8831.87856s) stopped
T02 >> 1463129663.87318707 Initialization (14496.08797s) started
T02 << 1463129663.87342310 Initialization (14496.08821s) stopped
T02 >> 1463129663.87369299 Initialization (14496.08822s) started
T02 << 1463129663.87383199 Initialization (14496.08836s) stopped
T02 >> 1463129663.87396598 Initialization (14496.08838s) started
T02 << 1463129663.87410212 Initialization (14496.08851s) stopped
T02 >> 1463129684.25791097 Initialization (14496.08853s) started
T02 >> 1463129684.27432394 Basic WFS set positions (14.24907s) started
T02 >> 1463129684.27434802 Redistribute (0.03499s) started
T02 << 1463129684.27448106 Redistribute (0.03513s) stopped
T02 << 1463129684.44754601 Basic WFS set positions (14.42229s) stopped
T02 >> 1463129684.44759297 Basis functions set positions (229.19178s) started
T02 << 1463129686.86787009 Basis functions set positions (231.61205s) stopped
T02 >> 1463129686.87404203 TCI: Calculate S, T, P (2147.15569s) started
T02 << 1463129710.25659895 TCI: Calculate S, T, P (2170.53825s) stopped
T02 >> 1463129710.25674891 blocked summation (4036.13089s) started
T02 << 1463129760.21976304 blocked summation (4086.09391s) stopped
T02 >> 1463129760.22903490 Scalapack redistribute (534.38894s) started
T02 << 1463129765.85460091 Scalapack redistribute (540.01450s) stopped
T02 >> 1463129765.85556602 blocked summation (4086.09395s) started
T02 << 1463129766.84591889 blocked summation (4087.08430s) stopped
T02 >> 1463129766.85467100 Scalapack redistribute (540.01454s) started
T02 << 1463129767.14292002 Scalapack redistribute (540.30279s) stopped
T02 >> 1463129767.14538908 Redistribute (0.15075s) started
T02 << 1463129767.14623189 Redistribute (0.15159s) stopped
T02 >> 1463129768.92687392 Redistribute (0.15161s) started
T02 << 1463129768.92760205 Redistribute (0.15234s) stopped
T02 >> 1463129768.94651794 LCAO WFS Initialize (7329.89452s) started
T02 >> 1463129768.94659805 Density initialize from wavefunctions (1467.53421s) started
T02 >> 1463129768.95099306 Calculate density matrix (1007.24088s) started
T02 << 1463129778.84435511 Calculate density matrix (1017.13424s) stopped
T02 >> 1463129778.84442592 Construct density (135.20708s) started
T02 << 1463129780.18109703 Construct density (136.54376s) stopped
T02 >> 1463129780.19572997 Symmetrize density (0.00828s) started
T02 << 1463129780.19579792 Symmetrize density (0.00835s) stopped
T02 << 1463129783.45341110 Density initialize from wavefunctions (1482.04103s) stopped
T02 >> 1463129783.45380402 Hamiltonian (5861.35002s) started
T02 >> 1463129783.45382690 vbar (2.45715s) started
T02 << 1463129783.47620893 vbar (2.47953s) stopped
T02 >> 1463129783.47635198 XC 3D grid (2831.84740s) started
T02 >> 1463129783.94597101 van der Waals (2739.94107s) started
T02 >> 1463129784.05283499 semilocal (556.41029s) started
T02 << 1463129789.52795005 semilocal (561.88540s) stopped
T02 >> 1463129789.59713101 redistribute (272.03207s) started
T02 << 1463129790.48647094 redistribute (272.92141s) stopped
T02 >> 1463129790.48652196 libvdwxc nonlocal (1893.47649s) started
T02 << 1463129808.93411493 libvdwxc nonlocal (1911.92408s) stopped
T02 >> 1463129808.93419504 redistribute (272.92145s) started
T02 << 1463129810.50696898 redistribute (274.49422s) stopped
T02 << 1463129810.50841594 van der Waals (2766.50351s) stopped
T02 << 1463129810.92783904 XC 3D grid (2859.29889s) stopped
T02 >> 1463129810.92788601 Poisson (1038.77173s) started
T02 << 1463129820.29552889 Poisson (1048.13937s) stopped
T02 >> 1463129820.29566312 Hartree integrate/restrict (39.05292s) started
T02 << 1463129820.33658409 Hartree integrate/restrict (39.09384s) stopped
T02 >> 1463129820.33666492 Hartree integrate/restrict (39.09390s) started
T02 << 1463129820.70553589 Hartree integrate/restrict (39.46277s) stopped
T02 >> 1463129820.70562696 Atomic (1107.88166s) started
T02 >> 1463129820.71074700 XC Correction (0.00399s) started
T02 << 1463129820.71077704 XC Correction (0.00402s) stopped
T02 << 1463129833.32850289 Atomic (1120.50454s) stopped
T02 >> 1463129833.32877111 Communicate (841.27861s) started
T02 << 1463129844.19901109 Communicate (852.14885s) stopped
T02 << 1463129844.19905400 Hamiltonian (5922.09527s) stopped
T02 << 1463129844.19906807 LCAO WFS Initialize (7405.14707s) stopped
T02 << 1463129844.21239591 Initialization (14656.04302s) stopped
T02 >> 1463129844.24273992 SCF-cycle (67645.77756s) started
T02 >> 1463129844.24280691 LCAO eigensolver (36596.27867s) started
T02 >> 1463129844.24282002 Potential matrix (767.79276s) started
T02 << 1463129845.67741799 Potential matrix (769.22735s) stopped
T02 >> 1463129845.67750597 DistributedAtomicCorrection (425.41328s) started
T02 << 1463129846.54314089 DistributedAtomicCorrection (426.27892s) stopped
T02 >> 1463129846.54319501 Distribute overlap matrix (3806.90623s) started
T02 >> 1463129846.54325509 blocked summation (2900.85693s) started
T02 << 1463129853.13630104 blocked summation (2907.44997s) stopped
T02 >> 1463129853.14596605 Scalapack redistribute (900.90891s) started
T02 << 1463129854.00946689 Scalapack redistribute (901.77241s) stopped
T02 << 1463129854.00954700 Distribute overlap matrix (3814.37259s) stopped
T02 >> 1463129854.01332307 Blacs Orbital Layouts (30100.33671s) started
T02 >> 1463129854.02163100 General diagonalize (29928.93381s) started
T02 << 1463129909.13586807 General diagonalize (29984.04805s) stopped
T02 >> 1463129909.13592005 Redistribute coefs (2.60238s) started
T02 << 1463129909.14096093 Redistribute coefs (2.60742s) stopped
T02 >> 1463129909.14100909 Send coefs to domains (164.19344s) started
T02 << 1463129909.31109095 Send coefs to domains (164.36352s) stopped
T02 << 1463129909.31143999 Blacs Orbital Layouts (30155.63483s) stopped
T02 >> 1463129909.31147909 Calculate projections (1493.24543s) started
T02 << 1463129912.16193795 Calculate projections (1496.09589s) stopped
T02 << 1463129912.16230106 LCAO eigensolver (36664.19816s) stopped
T02 >> 1463129913.23320794 Density (8157.01438s) started
T02 >> 1463129913.23322392 Pseudo density (6737.67440s) started
T02 >> 1463129913.23519802 Calculate density matrix (6151.60586s) started
T02 << 1463129927.62664795 Calculate density matrix (6165.99731s) stopped
T02 >> 1463129927.62672591 Construct density (577.36118s) started
T02 << 1463129928.95871210 Construct density (578.69316s) stopped
T02 >> 1463129928.97322392 Symmetrize density (0.03554s) started
T02 << 1463129928.97329211 Symmetrize density (0.03561s) stopped
T02 << 1463129928.97517395 Pseudo density (6753.41635s) stopped
T02 >> 1463129928.97524190 Atomic density matrices (1243.20993s) started
T02 << 1463129931.84313297 Atomic density matrices (1246.07782s) stopped
T02 >> 1463129931.84318805 Multipole moments (5.56090s) started
T02 << 1463129931.86001801 Multipole moments (5.57773s) stopped
T02 >> 1463129931.86004305 Normalize (2.74840s) started
T02 << 1463129931.86585808 Normalize (2.75421s) stopped
T02 >> 1463129931.86593199 Mix (167.78540s) started
T02 << 1463129932.21947193 Mix (168.13894s) stopped
T02 << 1463129932.21952391 Density (8176.00070s) stopped
T02 >> 1463129932.21955204 Hamiltonian (22225.10765s) started
T02 >> 1463129932.21956801 vbar (10.40718s) started
T02 << 1463129932.24261689 vbar (10.43023s) stopped
T02 >> 1463129932.24272895 XC 3D grid (11973.70847s) started
T02 >> 1463129932.71734309 van der Waals (11583.94828s) started
T02 >> 1463129932.82183194 semilocal (2330.49476s) started
T02 << 1463129938.25044894 semilocal (2335.92338s) stopped
T02 >> 1463129938.31839395 redistribute (1182.37353s) started
T02 << 1463129939.29233289 redistribute (1183.34747s) stopped
T02 >> 1463129939.29250097 libvdwxc nonlocal (7994.75548s) started
T02 << 1463129957.86663008 libvdwxc nonlocal (8013.32961s) stopped
T02 >> 1463129957.86672497 redistribute (1183.34750s) started
T02 << 1463129959.44469810 redistribute (1184.92548s) stopped
T02 << 1463129959.44658709 van der Waals (11610.67752s) stopped
T02 << 1463129959.85275507 XC 3D grid (12001.31850s) stopped
T02 >> 1463129959.85280490 Poisson (2178.90203s) started
T02 << 1463129964.23897505 Poisson (2183.28820s) stopped
T02 >> 1463129964.23910189 Hartree integrate/restrict (164.20388s) started
T02 << 1463129964.28000093 Hartree integrate/restrict (164.24478s) stopped
T02 >> 1463129964.28012204 Hartree integrate/restrict (164.24487s) started
T02 << 1463129964.62149310 Hartree integrate/restrict (164.58625s) stopped
T02 >> 1463129964.62158704 Atomic (4427.41515s) started
T02 >> 1463129964.62564397 XC Correction (0.01590s) started
T02 << 1463129964.62567592 XC Correction (0.01593s) stopped
T02 << 1463129977.32395411 Atomic (4440.11751s) stopped
T02 >> 1463129977.32411695 Communicate (3470.34516s) started
T02 << 1463129988.02805710 Communicate (3481.04910s) stopped
T02 << 1463129988.02810001 Hamiltonian (22280.91620s) stopped
T02 >> 1463129988.02812910 LCAO eigensolver (36664.19818s) started
T02 >> 1463129988.02814388 Potential matrix (769.22741s) started
T02 << 1463129989.45495009 Potential matrix (770.65421s) stopped
T02 >> 1463129989.45504999 DistributedAtomicCorrection (426.27896s) started
T02 << 1463129990.31050205 DistributedAtomicCorrection (427.13441s) stopped
T02 >> 1463129990.31064296 Distribute overlap matrix (3814.37260s) started
T02 >> 1463129990.31067300 blocked summation (2907.45001s) started
T02 << 1463129996.80532193 blocked summation (2913.94466s) stopped
T02 >> 1463129996.81475091 Scalapack redistribute (901.77247s) started
T02 << 1463129997.75097990 Scalapack redistribute (902.70869s) stopped
T02 << 1463129997.75107002 Distribute overlap matrix (3821.81303s) stopped
T02 >> 1463129997.75520110 Blacs Orbital Layouts (30155.63485s) started
T02 >> 1463129997.76353097 General diagonalize (29984.04809s) started
T02 << 1463130056.18277001 General diagonalize (30042.46733s) stopped
T02 >> 1463130056.18281388 Redistribute coefs (2.60746s) started
T02 << 1463130056.18794489 Redistribute coefs (2.61259s) stopped
T02 >> 1463130056.18798304 Send coefs to domains (164.36357s) started
T02 << 1463130056.31701112 Send coefs to domains (164.49260s) stopped
T02 << 1463130056.31755090 Blacs Orbital Layouts (30214.19720s) stopped
T02 >> 1463130056.31759191 Calculate projections (1496.09595s) started
T02 << 1463130059.18940711 Calculate projections (1498.96777s) stopped
T02 << 1463130059.18984008 LCAO eigensolver (36735.35989s) stopped
T02 >> 1463130060.26589704 Density (8176.00071s) started
T02 >> 1463130060.26591301 Pseudo density (6753.41641s) started
T02 >> 1463130060.26840806 Calculate density matrix (6165.99736s) started
T02 << 1463130074.81959295 Calculate density matrix (6180.54854s) stopped
T02 >> 1463130074.81969094 Construct density (578.69322s) started
T02 << 1463130076.15323305 Construct density (580.02677s) stopped
T02 >> 1463130076.17018890 Symmetrize density (0.03562s) started
T02 << 1463130076.17024207 Symmetrize density (0.03568s) stopped
T02 << 1463130076.17256689 Pseudo density (6769.32306s) stopped
T02 >> 1463130076.17262697 Atomic density matrices (1246.07785s) started
T02 << 1463130079.08779812 Atomic density matrices (1248.99302s) stopped
T02 >> 1463130079.08784890 Multipole moments (5.57775s) started
T02 << 1463130079.10391092 Multipole moments (5.59381s) stopped
T02 >> 1463130079.10393500 Normalize (2.75427s) started
T02 << 1463130079.11034894 Normalize (2.76068s) stopped
T02 >> 1463130079.11038899 Mix (168.13900s) started
T02 << 1463130079.49158692 Mix (168.52019s) stopped
T02 << 1463130079.49165297 Density (8195.22647s) stopped
T02 >> 1463130079.49168205 Hamiltonian (22280.91621s) started
T02 >> 1463130079.49169898 vbar (10.43030s) started
T02 << 1463130079.52211905 vbar (10.46072s) stopped
T02 >> 1463130079.52225709 XC 3D grid (12001.31854s) started
T02 >> 1463130079.98691797 van der Waals (11610.67762s) started
T02 >> 1463130080.09335303 semilocal (2335.92347s) started
T02 << 1463130085.55383706 semilocal (2341.38395s) stopped
T02 >> 1463130085.62162900 redistribute (1184.92554s) started
T02 << 1463130086.53945589 redistribute (1185.84336s) stopped
T02 >> 1463130086.53957391 libvdwxc nonlocal (8013.32969s) started
T02 << 1463130104.78719807 libvdwxc nonlocal (8031.57731s) stopped
T02 >> 1463130104.78725505 redistribute (1185.84340s) started
T02 << 1463130106.77415490 redistribute (1187.83030s) stopped
T02 << 1463130106.77531695 van der Waals (11637.46602s) stopped
T02 << 1463130107.19386005 XC 3D grid (12028.99014s) stopped
T02 >> 1463130107.19390106 Poisson (2183.28830s) started
T02 << 1463130111.64185405 Poisson (2187.73625s) stopped
T02 >> 1463130111.64190412 Hartree integrate/restrict (164.58629s) started
T02 << 1463130111.67912793 Hartree integrate/restrict (164.62351s) stopped
T02 >> 1463130111.67925501 Hartree integrate/restrict (164.62359s) started
T02 << 1463130112.10618901 Hartree integrate/restrict (165.05053s) stopped
T02 >> 1463130112.10626101 Atomic (4440.11754s) started
T02 >> 1463130112.10897708 XC Correction (0.01595s) started
T02 << 1463130112.10899401 XC Correction (0.01596s) stopped
T02 << 1463130124.78940392 Atomic (4452.80068s) stopped
T02 >> 1463130124.78952694 Communicate (3481.04913s) started
T02 << 1463130135.67552805 Communicate (3491.93513s) stopped
T02 << 1463130135.67556405 Hamiltonian (22337.10009s) stopped
T02 >> 1463130135.67558694 LCAO eigensolver (36735.35991s) started
T02 >> 1463130135.67560005 Potential matrix (770.65427s) started
T02 << 1463130137.11086988 Potential matrix (772.08954s) stopped
T02 >> 1463130137.11093807 DistributedAtomicCorrection (427.13446s) started
T02 << 1463130137.96020889 DistributedAtomicCorrection (427.98373s) stopped
T02 >> 1463130137.96031809 Distribute overlap matrix (3821.81304s) started
T02 >> 1463130137.96034193 blocked summation (2913.94469s) started
T02 << 1463130144.45429707 blocked summation (2920.43865s) stopped
T02 >> 1463130144.46403408 Scalapack redistribute (902.70874s) started
T02 << 1463130145.42551804 Scalapack redistribute (903.67022s) stopped
T02 << 1463130145.42561197 Distribute overlap matrix (3829.27833s) stopped
T02 >> 1463130145.43004799 Blacs Orbital Layouts (30214.19722s) started
T02 >> 1463130145.43821192 General diagonalize (30042.46736s) started
T02 << 1463130202.61364388 General diagonalize (30099.64279s) stopped
T02 >> 1463130202.61369801 Redistribute coefs (2.61262s) started
T02 << 1463130202.61905098 Redistribute coefs (2.61797s) stopped
T02 >> 1463130202.61909890 Send coefs to domains (164.49267s) started
T02 << 1463130202.93170190 Send coefs to domains (164.80527s) stopped
T02 << 1463130202.93229699 Blacs Orbital Layouts (30271.69947s) stopped
T02 >> 1463130202.93234110 Calculate projections (1498.96782s) started
T02 << 1463130205.78909206 Calculate projections (1501.82457s) stopped
T02 << 1463130205.78932405 LCAO eigensolver (36805.47365s) stopped
T02 >> 1463130206.87264204 Density (8195.22648s) started
T02 >> 1463130206.87265897 Pseudo density (6769.32311s) started
T02 >> 1463130206.87471509 Calculate density matrix (6180.54861s) started
T02 << 1463130221.32582498 Calculate density matrix (6194.99972s) stopped
T02 >> 1463130221.32590103 Construct density (580.02682s) started
T02 << 1463130222.66180897 Construct density (581.36273s) stopped
T02 >> 1463130222.67616010 Symmetrize density (0.03570s) started
T02 << 1463130222.67622900 Symmetrize density (0.03576s) stopped
T02 << 1463130222.67819691 Pseudo density (6785.12864s) stopped
T02 >> 1463130222.67826390 Atomic density matrices (1248.99305s) started
T02 << 1463130225.57193494 Atomic density matrices (1251.88672s) stopped
T02 >> 1463130225.57199001 Multipole moments (5.59383s) started
T02 << 1463130225.58892608 Multipole moments (5.61077s) stopped
T02 >> 1463130225.58895111 Normalize (2.76071s) started
T02 << 1463130225.59471798 Normalize (2.76648s) stopped
T02 >> 1463130225.59480309 Mix (168.52026s) started
T02 << 1463130225.99011111 Mix (168.91556s) stopped
T02 << 1463130225.99024010 Density (8214.34408s) stopped
T02 >> 1463130225.99029207 Hamiltonian (22337.10011s) started
T02 >> 1463130225.99031591 vbar (10.46080s) started
T02 << 1463130226.02036810 vbar (10.49085s) stopped
T02 >> 1463130226.02048492 XC 3D grid (12028.99017s) started
T02 >> 1463130226.49888492 van der Waals (11637.46607s) started
T02 >> 1463130226.60017991 semilocal (2341.38403s) started
T02 << 1463130232.07004809 semilocal (2346.85390s) stopped
T02 >> 1463130232.14089704 redistribute (1187.83035s) started
T02 << 1463130233.04902697 redistribute (1188.73848s) stopped
T02 >> 1463130233.04921603 libvdwxc nonlocal (8031.57735s) started
T02 << 1463130251.51366997 libvdwxc nonlocal (8050.04181s) stopped
T02 >> 1463130251.51374888 redistribute (1188.73854s) started
T02 << 1463130253.18947291 redistribute (1190.41427s) stopped
T02 << 1463130253.19062710 van der Waals (11664.15781s) stopped
T02 << 1463130253.61508489 XC 3D grid (12056.58477s) stopped
T02 >> 1463130253.61514091 Poisson (2187.73629s) started
T02 << 1463130258.00379705 Poisson (2192.12494s) stopped
T02 >> 1463130258.00389791 Hartree integrate/restrict (165.05056s) started
T02 << 1463130258.04271197 Hartree integrate/restrict (165.08937s) stopped
T02 >> 1463130258.04278803 Hartree integrate/restrict (165.08943s) started
T02 << 1463130258.39836001 Hartree integrate/restrict (165.44500s) stopped
T02 >> 1463130258.39843607 Atomic (4452.80071s) started
T02 >> 1463130258.40116405 XC Correction (0.01598s) started
T02 << 1463130258.40118098 XC Correction (0.01599s) stopped
T02 << 1463130271.03033090 Atomic (4465.43260s) stopped
T02 >> 1463130271.03046298 Communicate (3491.93516s) started
T02 << 1463130281.88434792 Communicate (3502.78904s) stopped
T02 << 1463130281.88438511 Hamiltonian (22392.99420s) stopped
T02 >> 1463130281.88440895 LCAO eigensolver (36805.47367s) started
T02 >> 1463130281.88442206 Potential matrix (772.08958s) started
T02 << 1463130283.31826401 Potential matrix (773.52342s) stopped
T02 >> 1463130283.31833196 DistributedAtomicCorrection (427.98376s) started
T02 << 1463130284.17360806 DistributedAtomicCorrection (428.83904s) stopped
T02 >> 1463130284.17372608 Distribute overlap matrix (3829.27835s) started
T02 >> 1463130284.17374992 blocked summation (2920.43868s) started
T02 << 1463130290.71411610 blocked summation (2926.97905s) stopped
T02 >> 1463130290.72332001 Scalapack redistribute (903.67027s) started
T02 << 1463130291.55973601 Scalapack redistribute (904.50669s) stopped
T02 << 1463130291.55981398 Distribute overlap matrix (3836.66444s) stopped
T02 >> 1463130291.56425500 Blacs Orbital Layouts (30271.69949s) started
T02 >> 1463130291.57263398 General diagonalize (30099.64284s) started
T02 << 1463130347.64049506 General diagonalize (30155.71070s) stopped
T02 >> 1463130347.64053798 Redistribute coefs (2.61801s) started
T02 << 1463130347.64525294 Redistribute coefs (2.62272s) stopped
T02 >> 1463130347.64529204 Send coefs to domains (164.80533s) started
T02 << 1463130347.94046688 Send coefs to domains (165.10050s) stopped
T02 << 1463130347.94093108 Blacs Orbital Layouts (30328.07617s) stopped
T02 >> 1463130347.94097304 Calculate projections (1501.82463s) started
T02 << 1463130350.80810308 Calculate projections (1504.69176s) stopped
T02 << 1463130350.80828595 LCAO eigensolver (36874.39754s) stopped
T02 >> 1463130351.89560199 Density (8214.34410s) started
T02 >> 1463130351.89562297 Pseudo density (6785.12870s) started
T02 >> 1463130351.89891005 Calculate density matrix (6194.99977s) started
T02 << 1463130366.20509601 Calculate density matrix (6209.30596s) stopped
T02 >> 1463130366.20518208 Construct density (581.36279s) started
T02 << 1463130367.52860904 Construct density (582.68621s) stopped
T02 >> 1463130367.54402995 Symmetrize density (0.03578s) started
T02 << 1463130367.54408503 Symmetrize density (0.03584s) stopped
T02 << 1463130367.54633403 Pseudo density (6800.77941s) stopped
T02 >> 1463130367.54638791 Atomic density matrices (1251.88675s) started
T02 << 1463130370.43782210 Atomic density matrices (1254.77818s) stopped
T02 >> 1463130370.43787098 Multipole moments (5.61078s) started
T02 << 1463130370.45312810 Multipole moments (5.62604s) stopped
T02 >> 1463130370.45315194 Normalize (2.76654s) started
T02 << 1463130370.45954394 Normalize (2.77294s) stopped
T02 >> 1463130370.45958209 Mix (168.91569s) started
T02 << 1463130370.89475489 Mix (169.35086s) stopped
T02 << 1463130370.89481711 Density (8233.34331s) stopped
T02 >> 1463130370.89484692 Hamiltonian (22392.99421s) started
T02 >> 1463130370.89486194 vbar (10.49090s) started
T02 << 1463130370.91578507 vbar (10.51183s) stopped
T02 >> 1463130370.91589904 XC 3D grid (12056.58482s) started
T02 >> 1463130371.54815507 van der Waals (11664.15787s) started
T02 >> 1463130371.65642595 semilocal (2346.85399s) started
T02 << 1463130377.15256095 semilocal (2352.35013s) stopped
T02 >> 1463130377.22069192 redistribute (1190.41431s) started
T02 << 1463130378.11387110 redistribute (1191.30749s) stopped
T02 >> 1463130378.11404204 libvdwxc nonlocal (8050.04186s) started
T02 << 1463130396.63224912 libvdwxc nonlocal (8068.56007s) stopped
T02 >> 1463130396.63230300 redistribute (1191.30753s) started
T02 << 1463130398.23053408 redistribute (1192.90576s) stopped
T02 << 1463130398.23189998 van der Waals (11690.84161s) stopped
T02 << 1463130398.66402507 XC 3D grid (12084.33294s) stopped
T02 >> 1463130398.66407204 Poisson (2192.12502s) started
T02 << 1463130403.03321099 Poisson (2196.49416s) stopped
T02 >> 1463130403.03331089 Hartree integrate/restrict (165.44503s) started
T02 << 1463130403.07269096 Hartree integrate/restrict (165.48441s) stopped
T02 >> 1463130403.07278299 Hartree integrate/restrict (165.48448s) started
T02 << 1463130403.40329790 Hartree integrate/restrict (165.81499s) stopped
T02 >> 1463130403.40340805 Atomic (4465.43263s) started
T02 >> 1463130403.40695190 XC Correction (0.01600s) started
T02 << 1463130403.40697193 XC Correction (0.01602s) stopped
T02 << 1463130415.68611598 Atomic (4477.71534s) stopped
T02 >> 1463130415.68627095 Communicate (3502.78907s) started
T02 << 1463130426.48286796 Communicate (3513.58566s) stopped
T02 << 1463130426.48290992 Hamiltonian (22448.58227s) stopped
T02 >> 1463130426.48293805 LCAO eigensolver (36874.39756s) started
T02 >> 1463130426.48295212 Potential matrix (773.52346s) started
T02 << 1463130427.90711689 Potential matrix (774.94762s) stopped
T02 >> 1463130427.90720391 DistributedAtomicCorrection (428.83908s) started
T02 << 1463130428.77421093 DistributedAtomicCorrection (429.70608s) stopped
T02 >> 1463130428.77435708 Distribute overlap matrix (3836.66445s) started
T02 >> 1463130428.77438402 blocked summation (2926.97908s) started
T02 << 1463130435.32871294 blocked summation (2933.53341s) stopped
T02 >> 1463130435.33828402 Scalapack redistribute (904.50673s) started
T02 << 1463130436.36365008 Scalapack redistribute (905.53209s) stopped
T02 << 1463130436.36375308 Distribute overlap matrix (3844.25385s) stopped
T02 >> 1463130436.36761498 Blacs Orbital Layouts (30328.07619s) started
T02 >> 1463130436.37603807 General diagonalize (30155.71074s) started
T02 << 1463130494.83942199 General diagonalize (30214.17412s) stopped
T02 >> 1463130494.83947301 Redistribute coefs (2.62275s) started
T02 << 1463130494.84441304 Redistribute coefs (2.62769s) stopped
T02 >> 1463130494.84446096 Send coefs to domains (165.10057s) started
T02 << 1463130494.94719291 Send coefs to domains (165.20330s) stopped
T02 << 1463130494.94759011 Blacs Orbital Layouts (30386.65616s) stopped
T02 >> 1463130494.94763803 Calculate projections (1504.69180s) started
T02 << 1463130497.80270505 Calculate projections (1507.54687s) stopped
T02 << 1463130497.80304694 LCAO eigensolver (36945.71767s) stopped
T02 << 1463130498.87892509 SCF-cycle (68300.41374s) stopped
T02 >> 1463130503.37750602 Force calculation (8831.87859s) started
T02 >> 1463130503.37754703 LCAO forces (7124.92485s) started
T02 >> 1463130503.37790108 Initial (0.00233s) started
T02 << 1463130503.37791204 Initial (0.00234s) stopped
T02 >> 1463130503.38509893 Get density matrix (3800.76308s) started
T02 << 1463130513.11282110 Get density matrix (3810.49080s) stopped
T02 >> 1463130513.11290193 Potential (993.17314s) started
T02 << 1463130522.79406190 Potential (1002.85430s) stopped
T02 >> 1463130522.79413509 Get density matrix (3810.49086s) started
T02 << 1463130550.90008712 Get density matrix (3838.59682s) stopped
T02 >> 1463130550.90017009 Prepare TCI loop (274.53252s) started
T02 >> 1463130550.90084505 Get neighbors (222.43383s) started
T02 << 1463130553.28501391 Get neighbors (224.81800s) stopped
T02 >> 1463130553.28530788 broadcast dH (51.97748s) started
T02 << 1463130553.91509104 broadcast dH (52.60726s) stopped
T02 << 1463130553.91516900 Prepare TCI loop (277.54752s) stopped
T02 >> 1463130553.91519094 Not so complicated loop (659.60090s) started
T02 << 1463130560.60018897 Not so complicated loop (666.28590s) stopped
T02 >> 1463130560.75327301 Complicated loop (1381.00281s) started
T02 << 1463130574.63256907 Complicated loop (1394.88211s) stopped
T02 >> 1463130574.64592099 Wait for sum (0.01118s) started
T02 << 1463130574.64601207 Wait for sum (0.01127s) stopped
T02 << 1463130574.64602709 LCAO forces (7196.19333s) stopped
T02 << 1463130592.18106890 Force calculation (8920.68215s) stopped
T02 >> 1463130592.20122910 Initialization (14656.04304s) started
T02 << 1463130592.20142603 Initialization (14656.04323s) stopped
T02 >> 1463130592.20168591 Initialization (14656.04325s) started
T02 << 1463130592.20182395 Initialization (14656.04339s) stopped
T02 >> 1463130592.20195889 Initialization (14656.04340s) started
T02 << 1463130592.20209408 Initialization (14656.04354s) stopped
T02 >> 1463130612.53909111 Initialization (14656.04356s) started
T02 >> 1463130612.61156106 Basic WFS set positions (14.42232s) started
T02 >> 1463130612.61159110 Redistribute (0.03514s) started
T02 << 1463130612.61668801 Redistribute (0.04024s) stopped
T02 << 1463130612.79058695 Basic WFS set positions (14.60134s) stopped
T02 >> 1463130612.79064107 Basis functions set positions (231.61209s) started
T02 << 1463130615.14565897 Basis functions set positions (233.96710s) stopped
T02 >> 1463130615.15017509 TCI: Calculate S, T, P (2170.53829s) started
T02 << 1463130638.96343589 TCI: Calculate S, T, P (2194.35155s) stopped
T02 >> 1463130638.96358490 blocked summation (4087.08434s) started
T02 << 1463130688.33857799 blocked summation (4136.45933s) stopped
T02 >> 1463130688.34755301 Scalapack redistribute (540.30285s) started
T02 << 1463130692.91231203 Scalapack redistribute (544.86760s) stopped
T02 >> 1463130692.91329694 blocked summation (4136.45937s) started
T02 << 1463130693.92765689 blocked summation (4137.47373s) stopped
T02 >> 1463130693.93693089 Scalapack redistribute (544.86766s) started
T02 << 1463130694.25139689 Scalapack redistribute (545.18213s) stopped
T02 >> 1463130694.25361896 Redistribute (0.15236s) started
T02 << 1463130694.25449896 Redistribute (0.15324s) stopped
T02 >> 1463130696.06003404 Redistribute (0.15326s) started
T02 << 1463130696.06148791 Redistribute (0.15471s) stopped
T02 >> 1463130696.07710600 LCAO WFS Initialize (7405.14708s) started
T02 >> 1463130696.07714510 Density initialize from wavefunctions (1482.04110s) started
T02 >> 1463130696.08106494 Calculate density matrix (1017.13429s) started
T02 << 1463130706.01298189 Calculate density matrix (1027.06620s) stopped
T02 >> 1463130706.01306391 Construct density (136.54382s) started
T02 << 1463130707.33802295 Construct density (137.86878s) stopped
T02 >> 1463130707.35233808 Symmetrize density (0.00837s) started
T02 << 1463130707.35240698 Symmetrize density (0.00844s) stopped
T02 << 1463130710.53736997 Density initialize from wavefunctions (1496.50132s) stopped
T02 >> 1463130710.53778505 Hamiltonian (5922.09528s) started
T02 >> 1463130710.53780794 vbar (2.47961s) started
T02 << 1463130710.57042003 vbar (2.51222s) stopped
T02 >> 1463130710.57060289 XC 3D grid (2859.29893s) started
T02 >> 1463130711.00836802 van der Waals (2766.50359s) started
T02 >> 1463130711.11400008 semilocal (561.88546s) started
T02 << 1463130716.56969190 semilocal (567.34115s) stopped
T02 >> 1463130716.63857198 redistribute (274.49428s) started
T02 << 1463130717.57006502 redistribute (275.42578s) stopped
T02 >> 1463130717.57011509 libvdwxc nonlocal (1911.92414s) started
T02 << 1463130736.07860899 libvdwxc nonlocal (1930.43263s) stopped
T02 >> 1463130736.07868099 redistribute (275.42582s) started
T02 << 1463130737.73273611 redistribute (277.07987s) stopped
T02 << 1463130737.73462605 van der Waals (2793.22985s) stopped
T02 << 1463130738.14725804 XC 3D grid (2886.87558s) stopped
T02 >> 1463130738.14730406 Poisson (1048.13947s) started
T02 << 1463130747.66263509 Poisson (1057.65480s) stopped
T02 >> 1463130747.66276193 Hartree integrate/restrict (39.46281s) started
T02 << 1463130747.70459509 Hartree integrate/restrict (39.50465s) stopped
T02 >> 1463130747.70466590 Hartree integrate/restrict (39.50469s) started
T02 << 1463130748.02785301 Hartree integrate/restrict (39.82788s) stopped
T02 >> 1463130748.02794099 Atomic (1120.50456s) started
T02 >> 1463130748.03289390 XC Correction (0.00403s) started
T02 << 1463130748.03291392 XC Correction (0.00405s) stopped
T02 << 1463130761.09028006 Atomic (1133.56690s) stopped
T02 >> 1463130761.09053993 Communicate (852.14888s) started
T02 << 1463130772.12898493 Communicate (863.18733s) stopped
T02 << 1463130772.12901306 Hamiltonian (5983.68651s) stopped
T02 << 1463130772.12902689 LCAO WFS Initialize (7481.19900s) stopped
T02 << 1463130772.14121890 Initialization (14815.64569s) stopped
T02 >> 1463130772.17111993 SCF-cycle (68300.41377s) started
T02 >> 1463130772.17118096 LCAO eigensolver (36945.71769s) started
T02 >> 1463130772.17119408 Potential matrix (774.94767s) started
T02 << 1463130773.60248804 Potential matrix (776.37897s) stopped
T02 >> 1463130773.60257506 DistributedAtomicCorrection (429.70613s) started
T02 << 1463130774.44860792 DistributedAtomicCorrection (430.55216s) stopped
T02 >> 1463130774.44865108 Distribute overlap matrix (3844.25386s) started
T02 >> 1463130774.44869494 blocked summation (2933.53344s) started
T02 << 1463130781.35164905 blocked summation (2940.43640s) stopped
T02 >> 1463130781.36092401 Scalapack redistribute (905.53215s) started
T02 << 1463130782.01857710 Scalapack redistribute (906.18981s) stopped
T02 << 1463130782.01869011 Distribute overlap matrix (3851.82390s) stopped
T02 >> 1463130782.02280211 Blacs Orbital Layouts (30386.65618s) started
T02 >> 1463130782.03120804 General diagonalize (30214.17416s) started
T02 << 1463130836.53379989 General diagonalize (30268.67676s) stopped
T02 >> 1463130836.53385210 Redistribute coefs (2.62773s) started
T02 << 1463130836.53883290 Redistribute coefs (2.63271s) stopped
T02 >> 1463130836.53888607 Send coefs to domains (165.20334s) started
T02 << 1463130836.84447908 Send coefs to domains (165.50894s) stopped
T02 << 1463130836.84496307 Blacs Orbital Layouts (30441.47834s) stopped
T02 >> 1463130836.84499311 Calculate projections (1507.54693s) started
T02 << 1463130839.73169494 Calculate projections (1510.43363s) stopped
T02 << 1463130839.73205805 LCAO eigensolver (37013.27857s) stopped
T02 >> 1463130840.76252198 Density (8233.34333s) started
T02 >> 1463130840.76254010 Pseudo density (6800.77945s) started
T02 >> 1463130840.76459789 Calculate density matrix (6209.30602s) started
T02 << 1463130855.10662508 Calculate density matrix (6223.64805s) stopped
T02 >> 1463130855.10669494 Construct density (582.68626s) started
T02 << 1463130856.43146491 Construct density (584.01103s) stopped
T02 >> 1463130856.44592690 Symmetrize density (0.03586s) started
T02 << 1463130856.44599390 Symmetrize density (0.03592s) stopped
T02 << 1463130856.44788694 Pseudo density (6816.46480s) stopped
T02 >> 1463130856.44795394 Atomic density matrices (1254.77821s) started
T02 << 1463130859.38105392 Atomic density matrices (1257.71131s) stopped
T02 >> 1463130859.38110805 Multipole moments (5.62606s) started
T02 << 1463130859.39819407 Multipole moments (5.64314s) stopped
T02 >> 1463130859.39821911 Normalize (2.77296s) started
T02 << 1463130859.40395093 Normalize (2.77869s) stopped
T02 >> 1463130859.40406203 Mix (169.35092s) started
T02 << 1463130859.73672009 Mix (169.68358s) stopped
T02 << 1463130859.73678803 Density (8252.31759s) stopped
T02 >> 1463130859.73681808 Hamiltonian (22448.58229s) started
T02 >> 1463130859.73683310 vbar (10.51189s) started
T02 << 1463130859.76299310 vbar (10.53805s) stopped
T02 >> 1463130859.76317811 XC 3D grid (12084.33298s) started
T02 >> 1463130860.23676896 van der Waals (11690.84167s) started
T02 >> 1463130860.33920908 semilocal (2352.35019s) started
T02 << 1463130865.77733111 semilocal (2357.78832s) stopped
T02 >> 1463130865.84498811 redistribute (1192.90582s) started
T02 << 1463130866.78881598 redistribute (1193.84965s) stopped
T02 >> 1463130866.78887796 libvdwxc nonlocal (8068.56011s) started
T02 << 1463130885.49475694 libvdwxc nonlocal (8087.26599s) stopped
T02 >> 1463130885.49483204 redistribute (1193.84970s) started
T02 << 1463130887.08936501 redistribute (1195.44423s) stopped
T02 << 1463130887.09155703 van der Waals (11717.69646s) stopped
T02 << 1463130887.50430107 XC 3D grid (12112.07410s) stopped
T02 >> 1463130887.50434899 Poisson (2196.49424s) started
T02 << 1463130891.90226102 Poisson (2200.89215s) stopped
T02 >> 1463130891.90234995 Hartree integrate/restrict (165.81504s) started
T02 << 1463130891.94359899 Hartree integrate/restrict (165.85629s) stopped
T02 >> 1463130891.94370198 Hartree integrate/restrict (165.85637s) started
T02 << 1463130892.28640103 Hartree integrate/restrict (166.19907s) stopped
T02 >> 1463130892.28648710 Atomic (4477.71537s) started
T02 >> 1463130892.29016304 XC Correction (0.01604s) started
T02 << 1463130892.29018903 XC Correction (0.01606s) stopped
T02 << 1463130905.37008595 Atomic (4490.79896s) stopped
T02 >> 1463130905.37023902 Communicate (3513.58569s) started
T02 << 1463130916.38258791 Communicate (3524.59804s) stopped
T02 << 1463130916.38261795 Hamiltonian (22505.22809s) stopped
T02 >> 1463130916.38264108 LCAO eigensolver (37013.27859s) started
T02 >> 1463130916.38265395 Potential matrix (776.37902s) started
T02 << 1463130917.80854392 Potential matrix (777.80491s) stopped
T02 >> 1463130917.80862999 DistributedAtomicCorrection (430.55219s) started
T02 << 1463130918.67002511 DistributedAtomicCorrection (431.41359s) stopped
T02 >> 1463130918.67016792 Distribute overlap matrix (3851.82391s) started
T02 >> 1463130918.67019391 blocked summation (2940.43644s) started
T02 << 1463130925.49893808 blocked summation (2947.26518s) stopped
T02 >> 1463130925.50882196 Scalapack redistribute (906.18987s) started
T02 << 1463130926.19989991 Scalapack redistribute (906.88094s) stopped
T02 << 1463130926.20002604 Distribute overlap matrix (3859.35377s) stopped
T02 >> 1463130926.20384002 Blacs Orbital Layouts (30441.47836s) started
T02 >> 1463130926.21205711 General diagonalize (30268.67680s) started
T02 << 1463130982.35435200 General diagonalize (30324.81909s) stopped
T02 >> 1463130982.35440302 Redistribute coefs (2.63275s) started
T02 << 1463130982.35954595 Redistribute coefs (2.63789s) stopped
T02 >> 1463130982.35959792 Send coefs to domains (165.50898s) started
T02 << 1463130982.66863704 Send coefs to domains (165.81802s) stopped
T02 << 1463130982.66900110 Blacs Orbital Layouts (30497.94352s) stopped
T02 >> 1463130982.66904092 Calculate projections (1510.43370s) started
T02 << 1463130985.55896711 Calculate projections (1513.32362s) stopped
T02 << 1463130985.55934310 LCAO eigensolver (37082.45529s) stopped
T02 >> 1463130986.58591700 Density (8252.31761s) started
T02 >> 1463130986.58593392 Pseudo density (6816.46485s) started
T02 >> 1463130986.58773899 Calculate density matrix (6223.64811s) started
T02 << 1463131000.96000290 Calculate density matrix (6238.02037s) stopped
T02 >> 1463131000.96006703 Construct density (584.01109s) started
T02 << 1463131002.28873491 Construct density (585.33976s) stopped
T02 >> 1463131002.30330706 Symmetrize density (0.03594s) started
T02 << 1463131002.30337691 Symmetrize density (0.03601s) stopped
T02 << 1463131002.30527306 Pseudo density (6832.18419s) stopped
T02 >> 1463131002.30533910 Atomic density matrices (1257.71134s) started
T02 << 1463131005.33953404 Atomic density matrices (1260.74553s) stopped
T02 >> 1463131005.33958912 Multipole moments (5.64316s) started
T02 << 1463131005.35572910 Multipole moments (5.65930s) stopped
T02 >> 1463131005.35575509 Normalize (2.77878s) started
T02 << 1463131005.36152291 Normalize (2.78455s) stopped
T02 >> 1463131005.36162710 Mix (169.68364s) started
T02 << 1463131005.73392010 Mix (170.05594s) stopped
T02 << 1463131005.73401189 Density (8271.46570s) stopped
T02 >> 1463131005.73405194 Hamiltonian (22505.22810s) started
T02 >> 1463131005.73407292 vbar (10.53816s) started
T02 << 1463131005.75775194 vbar (10.56184s) stopped
T02 >> 1463131005.75784612 XC 3D grid (12112.07414s) started
T02 >> 1463131006.24036908 van der Waals (11717.69658s) started
T02 >> 1463131006.34423399 semilocal (2357.78841s) started
T02 << 1463131011.82373905 semilocal (2363.26792s) stopped
T02 >> 1463131011.89119005 redistribute (1195.44436s) started
T02 << 1463131012.85036302 redistribute (1196.40354s) stopped
T02 >> 1463131012.85052609 libvdwxc nonlocal (8087.26604s) started
T02 << 1463131031.72330189 libvdwxc nonlocal (8106.13882s) stopped
T02 >> 1463131031.72335601 redistribute (1196.40357s) started
T02 << 1463131033.35271096 redistribute (1198.03293s) stopped
T02 << 1463131033.35449505 van der Waals (11744.81071s) stopped
T02 << 1463131033.76740193 XC 3D grid (12140.08369s) stopped
T02 >> 1463131033.76745391 Poisson (2200.89222s) started
T02 << 1463131038.25713396 Poisson (2205.38190s) stopped
T02 >> 1463131038.25721002 Hartree integrate/restrict (166.19911s) started
T02 << 1463131038.30131698 Hartree integrate/restrict (166.24321s) stopped
T02 >> 1463131038.30138612 Hartree integrate/restrict (166.24326s) started
T02 << 1463131038.64740896 Hartree integrate/restrict (166.58928s) stopped
T02 >> 1463131038.64749694 Atomic (4490.79899s) started
T02 >> 1463131038.65113211 XC Correction (0.01608s) started
T02 << 1463131038.65116405 XC Correction (0.01611s) stopped
T02 << 1463131051.69849992 Atomic (4503.84999s) stopped
T02 >> 1463131051.69864893 Communicate (3524.59806s) started
T02 << 1463131062.80835605 Communicate (3535.70777s) stopped
T02 << 1463131062.80839109 Hamiltonian (22562.30244s) stopped
T02 >> 1463131062.80841589 LCAO eigensolver (37082.45531s) started
T02 >> 1463131062.80842900 Potential matrix (777.80496s) started
T02 << 1463131064.23848701 Potential matrix (779.23501s) stopped
T02 >> 1463131064.23857403 DistributedAtomicCorrection (431.41363s) started
T02 << 1463131065.10786200 DistributedAtomicCorrection (432.28292s) stopped
T02 >> 1463131065.10800791 Distribute overlap matrix (3859.35378s) started
T02 >> 1463131065.10803390 blocked summation (2947.26522s) started
T02 << 1463131072.04495811 blocked summation (2954.20215s) stopped
T02 >> 1463131072.05544901 Scalapack redistribute (906.88102s) started
T02 << 1463131072.58698606 Scalapack redistribute (907.41256s) stopped
T02 << 1463131072.58709908 Distribute overlap matrix (3866.83287s) stopped
T02 >> 1463131072.59083104 Blacs Orbital Layouts (30497.94354s) started
T02 >> 1463131072.59923506 General diagonalize (30324.81914s) started
T02 << 1463131127.88322306 General diagonalize (30380.10312s) stopped
T02 >> 1463131127.88326693 Redistribute coefs (2.63793s) started
T02 << 1463131127.88832307 Redistribute coefs (2.64299s) stopped
T02 >> 1463131127.88836193 Send coefs to domains (165.81806s) started
T02 << 1463131128.23390508 Send coefs to domains (166.16361s) stopped
T02 << 1463131128.23445201 Blacs Orbital Layouts (30553.58717s) stopped
T02 >> 1463131128.23449898 Calculate projections (1513.32368s) started
T02 << 1463131131.14854503 Calculate projections (1516.23772s) stopped
T02 << 1463131131.14895892 LCAO eigensolver (37150.79585s) stopped
T02 >> 1463131132.15035701 Density (8271.46572s) started
T02 >> 1463131132.15037203 Pseudo density (6832.18424s) started
T02 >> 1463131132.15295196 Calculate density matrix (6238.02041s) started
T02 << 1463131146.68925405 Calculate density matrix (6252.55671s) stopped
T02 >> 1463131146.68932605 Construct density (585.33982s) started
T02 << 1463131148.01808190 Construct density (586.66858s) stopped
T02 >> 1463131148.03465009 Symmetrize density (0.03603s) started
T02 << 1463131148.03470492 Symmetrize density (0.03609s) stopped
T02 << 1463131148.03704405 Pseudo density (6848.07091s) stopped
T02 >> 1463131148.03710008 Atomic density matrices (1260.74556s) started
T02 << 1463131150.95643210 Atomic density matrices (1263.66489s) stopped
T02 >> 1463131150.95648003 Multipole moments (5.65932s) started
T02 << 1463131150.97176695 Multipole moments (5.67460s) stopped
T02 >> 1463131150.97179103 Normalize (2.78463s) started
T02 << 1463131150.97910595 Normalize (2.79195s) stopped
T02 >> 1463131150.97915101 Mix (170.05603s) started
T02 << 1463131151.42998910 Mix (170.50686s) stopped
T02 << 1463131151.43003893 Density (8290.74540s) stopped
T02 >> 1463131151.43006492 Hamiltonian (22562.30245s) started
T02 >> 1463131151.43007994 vbar (10.56188s) started
T02 << 1463131151.44926405 vbar (10.58107s) stopped
T02 >> 1463131151.44938493 XC 3D grid (12140.08373s) started
T02 >> 1463131151.95440888 van der Waals (11744.81078s) started
T02 >> 1463131152.05761409 semilocal (2363.26798s) started
T02 << 1463131157.50188994 semilocal (2368.71226s) stopped
T02 >> 1463131157.57054210 redistribute (1198.03299s) started
T02 << 1463131158.53153110 redistribute (1198.99398s) stopped
T02 >> 1463131158.53169703 libvdwxc nonlocal (8106.13885s) started
T02 << 1463131177.46119308 libvdwxc nonlocal (8125.06835s) stopped
T02 >> 1463131177.46127391 redistribute (1198.99402s) started
T02 << 1463131179.12199593 redistribute (1200.65474s) stopped
T02 << 1463131179.12371111 van der Waals (11771.98008s) stopped
T02 << 1463131179.53562093 XC 3D grid (12168.16997s) stopped
T02 >> 1463131179.53568196 Poisson (2205.38195s) started
T02 << 1463131183.93797398 Poisson (2209.78424s) stopped
T02 >> 1463131183.93807507 Hartree integrate/restrict (166.58932s) started
T02 << 1463131183.98074102 Hartree integrate/restrict (166.63198s) stopped
T02 >> 1463131183.98080206 Hartree integrate/restrict (166.63202s) started
T02 << 1463131184.31020808 Hartree integrate/restrict (166.96143s) stopped
T02 >> 1463131184.31029701 Atomic (4503.85002s) started
T02 >> 1463131184.31387305 XC Correction (0.01612s) started
T02 << 1463131184.31389594 XC Correction (0.01615s) stopped
T02 << 1463131197.21126008 Atomic (4516.75098s) stopped
T02 >> 1463131197.21141195 Communicate (3535.70779s) started
T02 << 1463131208.35905600 Communicate (3546.85544s) stopped
T02 << 1463131208.35909605 Hamiltonian (22619.23148s) stopped
T02 >> 1463131208.35912395 LCAO eigensolver (37150.79587s) started
T02 >> 1463131208.35913801 Potential matrix (779.23506s) started
T02 << 1463131209.77902389 Potential matrix (780.65495s) stopped
T02 >> 1463131209.77910995 DistributedAtomicCorrection (432.28296s) started
T02 << 1463131210.64495897 DistributedAtomicCorrection (433.14881s) stopped
T02 >> 1463131210.64510107 Distribute overlap matrix (3866.83289s) started
T02 >> 1463131210.64512706 blocked summation (2954.20218s) started
T02 << 1463131217.62624311 blocked summation (2961.18330s) stopped
T02 >> 1463131217.63505697 Scalapack redistribute (907.41262s) started
T02 << 1463131218.09952593 Scalapack redistribute (907.87709s) stopped
T02 << 1463131218.09964705 Distribute overlap matrix (3874.28743s) stopped
T02 >> 1463131218.10332394 Blacs Orbital Layouts (30553.58719s) started
T02 >> 1463131218.11171198 General diagonalize (30380.10316s) started
T02 << 1463131272.70419598 General diagonalize (30434.69564s) stopped
T02 >> 1463131272.70424700 Redistribute coefs (2.64302s) started
T02 << 1463131272.70946598 Redistribute coefs (2.64824s) stopped
T02 >> 1463131272.70951509 Send coefs to domains (166.16365s) started
T02 << 1463131273.03161311 Send coefs to domains (166.48575s) stopped
T02 << 1463131273.03211403 Blacs Orbital Layouts (30608.51598s) stopped
T02 >> 1463131273.03215694 Calculate projections (1516.23778s) started
T02 << 1463131275.94050694 Calculate projections (1519.14613s) stopped
T02 << 1463131275.94072390 LCAO eigensolver (37218.37747s) stopped
T02 >> 1463131276.95261192 Density (8290.74541s) started
T02 >> 1463131276.95263100 Pseudo density (6848.07096s) started
T02 >> 1463131276.95628500 Calculate density matrix (6252.55676s) started
T02 << 1463131291.30447292 Calculate density matrix (6266.90495s) stopped
T02 >> 1463131291.30453610 Construct density (586.66863s) started
T02 << 1463131292.62422800 Construct density (587.98832s) stopped
T02 >> 1463131292.64024997 Symmetrize density (0.03610s) started
T02 << 1463131292.64030600 Symmetrize density (0.03616s) stopped
T02 << 1463131292.64259100 Pseudo density (6863.76092s) stopped
T02 >> 1463131292.64264894 Atomic density matrices (1263.66492s) started
T02 << 1463131295.57729697 Atomic density matrices (1266.59956s) stopped
T02 >> 1463131295.57734489 Multipole moments (5.67462s) started
T02 << 1463131295.59325600 Multipole moments (5.69053s) stopped
T02 >> 1463131295.59328008 Normalize (2.79198s) started
T02 << 1463131295.60041904 Normalize (2.79912s) stopped
T02 >> 1463131295.60047793 Mix (170.50691s) started
T02 << 1463131296.02222300 Mix (170.92866s) stopped
T02 << 1463131296.02227902 Density (8309.81508s) stopped
T02 >> 1463131296.02230811 Hamiltonian (22619.23149s) started
T02 >> 1463131296.02232409 vbar (10.58114s) started
T02 << 1463131296.04096103 vbar (10.59977s) stopped
T02 >> 1463131296.04107094 XC 3D grid (12168.17002s) started
T02 >> 1463131296.54535699 van der Waals (11771.98019s) started
T02 >> 1463131296.65197301 semilocal (2368.71235s) started
T02 << 1463131302.03122091 semilocal (2374.09160s) stopped
T02 >> 1463131302.10178304 redistribute (1200.65481s) started
T02 << 1463131303.10310292 redistribute (1201.65613s) stopped
T02 >> 1463131303.10321999 libvdwxc nonlocal (8125.06841s) started
T02 << 1463131321.14663911 libvdwxc nonlocal (8143.11183s) stopped
T02 >> 1463131321.14670706 redistribute (1201.65616s) started
T02 << 1463131322.87254190 redistribute (1203.38199s) stopped
T02 << 1463131322.87359905 van der Waals (11798.30843s) stopped
T02 << 1463131323.29617095 XC 3D grid (12195.42512s) stopped
T02 >> 1463131323.29621291 Poisson (2209.78432s) started
T02 << 1463131327.68394208 Poisson (2214.17205s) stopped
T02 >> 1463131327.68404007 Hartree integrate/restrict (166.96147s) started
T02 << 1463131327.72668099 Hartree integrate/restrict (167.00411s) stopped
T02 >> 1463131327.72675705 Hartree integrate/restrict (167.00416s) started
T02 << 1463131328.06188989 Hartree integrate/restrict (167.33929s) stopped
T02 >> 1463131328.06197500 Atomic (4516.75101s) started
T02 >> 1463131328.06552792 XC Correction (0.01616s) started
T02 << 1463131328.06555700 XC Correction (0.01619s) stopped
T02 << 1463131340.46962905 Atomic (4529.15866s) stopped
T02 >> 1463131340.46978688 Communicate (3546.85546s) started
T02 << 1463131351.55778193 Communicate (3557.94346s) stopped
T02 << 1463131351.55782604 Hamiltonian (22674.76701s) stopped
T02 >> 1463131351.55785394 LCAO eigensolver (37218.37749s) started
T02 >> 1463131351.55786800 Potential matrix (780.65500s) started
T02 << 1463131352.98262000 Potential matrix (782.07975s) stopped
T02 >> 1463131352.98270988 DistributedAtomicCorrection (433.14886s) started
T02 << 1463131353.86917996 DistributedAtomicCorrection (434.03533s) stopped
T02 >> 1463131353.86932898 Distribute overlap matrix (3874.28745s) started
T02 >> 1463131353.86935496 blocked summation (2961.18334s) started
T02 << 1463131360.90493894 blocked summation (2968.21892s) stopped
T02 >> 1463131360.91389990 Scalapack redistribute (907.87716s) started
T02 << 1463131361.35208011 Scalapack redistribute (908.31534s) stopped
T02 << 1463131361.35218501 Distribute overlap matrix (3881.77030s) stopped
T02 >> 1463131361.35621309 Blacs Orbital Layouts (30608.51600s) started
T02 >> 1463131361.36445689 General diagonalize (30434.69568s) started
T02 << 1463131418.01413703 General diagonalize (30491.34536s) stopped
T02 >> 1463131418.01418805 Redistribute coefs (2.64828s) started
T02 << 1463131418.01949692 Redistribute coefs (2.65358s) stopped
T02 >> 1463131418.01956201 Send coefs to domains (166.48579s) started
T02 << 1463131418.24756408 Send coefs to domains (166.71379s) stopped
T02 << 1463131418.24802709 Blacs Orbital Layouts (30665.40781s) stopped
T02 >> 1463131418.24808097 Calculate projections (1519.14618s) started
T02 << 1463131421.14806104 Calculate projections (1522.04616s) stopped
T02 << 1463131421.14826202 LCAO eigensolver (37287.96790s) stopped
T02 << 1463131422.16375089 SCF-cycle (68950.40640s) stopped
T02 >> 1463131426.73587799 Force calculation (8920.68218s) started
T02 >> 1463131426.73591805 LCAO forces (7196.19334s) started
T02 >> 1463131426.73626804 Initial (0.00235s) started
T02 << 1463131426.73627996 Initial (0.00237s) stopped
T02 >> 1463131426.74359393 Get density matrix (3838.59687s) started
T02 << 1463131435.94735909 Get density matrix (3847.80063s) stopped
T02 >> 1463131435.94742894 Potential (1002.85435s) started
T02 << 1463131445.61099005 Potential (1012.51791s) stopped
T02 >> 1463131445.61105990 Get density matrix (3847.80069s) started
T02 << 1463131473.71620703 Get density matrix (3875.90584s) stopped
T02 >> 1463131473.71629810 Prepare TCI loop (277.54753s) started
T02 >> 1463131473.71690297 Get neighbors (224.81806s) started
T02 << 1463131476.09072208 Get neighbors (227.19187s) stopped
T02 >> 1463131476.09106112 broadcast dH (52.60732s) started
T02 << 1463131476.93806410 broadcast dH (53.45432s) stopped
T02 << 1463131476.93811488 Prepare TCI loop (280.76935s) stopped
T02 >> 1463131476.93813610 Not so complicated loop (666.28594s) started
T02 << 1463131483.62489796 Not so complicated loop (672.97270s) stopped
T02 >> 1463131483.77674389 Complicated loop (1394.88215s) started
T02 << 1463131497.59067297 Complicated loop (1408.69608s) stopped
T02 >> 1463131497.60362196 Wait for sum (0.01129s) started
T02 << 1463131497.60371709 Wait for sum (0.01138s) stopped
T02 << 1463131497.60373211 LCAO forces (7267.06115s) stopped
T02 << 1463131514.01564193 Force calculation (9007.96194s) stopped
T02 >> 1463131514.03545094 Initialization (14815.64571s) started
T02 << 1463131514.03565788 Initialization (14815.64591s) stopped
T02 >> 1463131514.03602099 Initialization (14815.64593s) started
T02 << 1463131514.03616905 Initialization (14815.64608s) stopped
T02 >> 1463131514.03630996 Initialization (14815.64609s) started
T02 << 1463131514.03645301 Initialization (14815.64624s) stopped
T02 >> 1463131534.43481398 Initialization (14815.64626s) started
T02 >> 1463131534.45933700 Basic WFS set positions (14.60137s) started
T02 >> 1463131534.45936608 Redistribute (0.04025s) started
T02 << 1463131534.45950794 Redistribute (0.04039s) stopped
T02 << 1463131534.63260007 Basic WFS set positions (14.77464s) stopped
T02 >> 1463131534.63266492 Basis functions set positions (233.96714s) started
T02 << 1463131537.12415600 Basis functions set positions (236.45863s) stopped
T02 >> 1463131537.12868500 TCI: Calculate S, T, P (2194.35159s) started
T02 << 1463131560.62225890 TCI: Calculate S, T, P (2217.84516s) stopped
T02 >> 1463131560.62239790 blocked summation (4137.47377s) started
T02 << 1463131611.64322495 blocked summation (4188.49460s) stopped
T02 >> 1463131611.65197611 Scalapack redistribute (545.18217s) started
T02 << 1463131618.13744307 Scalapack redistribute (551.66764s) stopped
T02 >> 1463131618.13845611 blocked summation (4188.49466s) started
T02 << 1463131619.17108607 blocked summation (4189.52729s) stopped
T02 >> 1463131619.17972493 Scalapack redistribute (551.66772s) started
T02 << 1463131619.45231104 Scalapack redistribute (551.94030s) stopped
T02 >> 1463131619.45461106 Redistribute (0.15475s) started
T02 << 1463131619.45545602 Redistribute (0.15559s) stopped
T02 >> 1463131621.26529288 Redistribute (0.15561s) started
T02 << 1463131621.26600194 Redistribute (0.15632s) stopped
T02 >> 1463131621.28831291 LCAO WFS Initialize (7481.19902s) started
T02 >> 1463131621.28836703 Density initialize from wavefunctions (1496.50138s) started
T02 >> 1463131621.29390907 Calculate density matrix (1027.06626s) started
T02 << 1463131631.19510698 Calculate density matrix (1036.96746s) stopped
T02 >> 1463131631.19520998 Construct density (137.86884s) started
T02 << 1463131632.52331305 Construct density (139.19694s) stopped
T02 >> 1463131632.53803897 Symmetrize density (0.00846s) started
T02 << 1463131632.53810811 Symmetrize density (0.00853s) stopped
T02 << 1463131635.76388597 Density initialize from wavefunctions (1510.97690s) stopped
T02 >> 1463131635.76447892 Hamiltonian (5983.68652s) started
T02 >> 1463131635.76451898 vbar (2.51232s) started
T02 << 1463131635.79253507 vbar (2.54034s) stopped
T02 >> 1463131635.79271507 XC 3D grid (2886.87562s) started
T02 >> 1463131636.25801110 van der Waals (2793.22999s) started
T02 >> 1463131636.36467409 semilocal (567.34120s) started
T02 << 1463131641.83666992 semilocal (572.81320s) stopped
T02 >> 1463131641.90304494 redistribute (277.07996s) started
T02 << 1463131642.82947707 redistribute (278.00639s) stopped
T02 >> 1463131642.82953000 libvdwxc nonlocal (1930.43268s) started
T02 << 1463131661.78058004 libvdwxc nonlocal (1949.38373s) stopped
T02 >> 1463131661.78063107 redistribute (278.00643s) started
T02 << 1463131663.38198996 redistribute (279.60778s) stopped
T02 << 1463131663.38326192 van der Waals (2820.35524s) stopped
T02 << 1463131663.79831409 XC 3D grid (2914.88122s) stopped
T02 >> 1463131663.79836392 Poisson (1057.65489s) started
T02 << 1463131673.67720890 Poisson (1067.53374s) stopped
T02 >> 1463131673.67736292 Hartree integrate/restrict (39.82792s) started
T02 << 1463131673.72186494 Hartree integrate/restrict (39.87242s) stopped
T02 >> 1463131673.72195411 Hartree integrate/restrict (39.87248s) started
T02 << 1463131674.05613494 Hartree integrate/restrict (40.20666s) stopped
T02 >> 1463131674.05622411 Atomic (1133.56693s) started
T02 >> 1463131674.06115890 XC Correction (0.00406s) started
T02 << 1463131674.06118798 XC Correction (0.00409s) stopped
T02 << 1463131686.72434402 Atomic (1146.23505s) stopped
T02 >> 1463131686.72460794 Communicate (863.18734s) started
T02 << 1463131697.95424390 Communicate (874.41698s) stopped
T02 << 1463131697.95428896 Hamiltonian (6045.87633s) stopped
T02 << 1463131697.95430398 LCAO WFS Initialize (7557.86501s) stopped
T02 << 1463131697.96753001 Initialization (14979.17897s) stopped
T02 >> 1463131697.99767089 SCF-cycle (68950.40642s) started
T02 >> 1463131697.99773598 LCAO eigensolver (37287.96791s) started
T02 >> 1463131697.99775004 Potential matrix (782.07980s) started
T02 << 1463131699.42507005 Potential matrix (783.50712s) stopped
T02 >> 1463131699.42517400 DistributedAtomicCorrection (434.03537s) started
T02 << 1463131700.29642606 DistributedAtomicCorrection (434.90662s) stopped
T02 >> 1463131700.29647708 Distribute overlap matrix (3881.77032s) started
T02 >> 1463131700.29653502 blocked summation (2968.21896s) started
T02 << 1463131706.63567209 blocked summation (2974.55810s) stopped
T02 >> 1463131706.64613390 Scalapack redistribute (908.31540s) started
T02 << 1463131707.68170595 Scalapack redistribute (909.35097s) stopped
T02 << 1463131707.68177605 Distribute overlap matrix (3889.15562s) stopped
T02 >> 1463131707.68582106 Blacs Orbital Layouts (30665.40783s) started
T02 >> 1463131707.69364095 General diagonalize (30491.34540s) started
T02 << 1463131765.43596005 General diagonalize (30549.08772s) stopped
T02 >> 1463131765.43601203 Redistribute coefs (2.65364s) started
T02 << 1463131765.44126105 Redistribute coefs (2.65888s) stopped
T02 >> 1463131765.44132710 Send coefs to domains (166.71388s) started
T02 << 1463131765.98701406 Send coefs to domains (167.25957s) stopped
T02 << 1463131765.98724890 Blacs Orbital Layouts (30723.70926s) stopped
T02 >> 1463131765.98728204 Calculate projections (1522.04622s) started
T02 << 1463131768.87649298 Calculate projections (1524.93543s) stopped
T02 << 1463131768.87686992 LCAO eigensolver (37358.84705s) stopped
T02 >> 1463131769.94569206 Density (8309.81509s) started
T02 >> 1463131769.94570899 Pseudo density (6863.76096s) started
T02 >> 1463131769.94813704 Calculate density matrix (6266.90500s) started
T02 << 1463131784.26914501 Calculate density matrix (6281.22600s) stopped
T02 >> 1463131784.26921010 Construct density (587.98837s) started
T02 << 1463131785.59855199 Construct density (589.31772s) stopped
T02 >> 1463131785.61310792 Symmetrize density (0.03618s) started
T02 << 1463131785.61317706 Symmetrize density (0.03625s) stopped
T02 << 1463131785.61504507 Pseudo density (6879.43030s) stopped
T02 >> 1463131785.61511207 Atomic density matrices (1266.59959s) started
T02 << 1463131788.54540491 Atomic density matrices (1269.52988s) stopped
T02 >> 1463131788.54545903 Multipole moments (5.69055s) started
T02 << 1463131788.56211901 Multipole moments (5.70721s) stopped
T02 >> 1463131788.56214404 Normalize (2.79916s) started
T02 << 1463131788.56818795 Normalize (2.80521s) stopped
T02 >> 1463131788.56831694 Mix (170.92871s) started
T02 << 1463131788.94233990 Mix (171.30274s) stopped
T02 << 1463131788.94247007 Density (8328.81187s) stopped
T02 >> 1463131788.94250798 Hamiltonian (22674.76703s) started
T02 >> 1463131788.94252801 vbar (10.59984s) started
T02 << 1463131788.97322011 vbar (10.63053s) stopped
T02 >> 1463131788.97331810 XC 3D grid (12195.42515s) started
T02 >> 1463131789.45603490 van der Waals (11798.30846s) started
T02 >> 1463131789.55711198 semilocal (2374.09168s) started
T02 << 1463131794.93321896 semilocal (2379.46779s) stopped
T02 >> 1463131795.00231695 redistribute (1203.38205s) started
T02 << 1463131796.04384589 redistribute (1204.42358s) stopped
T02 >> 1463131796.04389811 libvdwxc nonlocal (8143.11187s) started
T02 << 1463131815.10113907 libvdwxc nonlocal (8162.16911s) stopped
T02 >> 1463131815.10119104 redistribute (1204.42362s) started
T02 << 1463131816.72140288 redistribute (1206.04383s) stopped
T02 << 1463131816.72280502 van der Waals (11825.57523s) stopped
T02 << 1463131817.13363004 XC 3D grid (12223.58546s) stopped
T02 >> 1463131817.13368106 Poisson (2214.17213s) started
T02 << 1463131821.63322902 Poisson (2218.67168s) stopped
T02 >> 1463131821.63331103 Hartree integrate/restrict (167.33933s) started
T02 << 1463131821.67655492 Hartree integrate/restrict (167.38257s) stopped
T02 >> 1463131821.67661095 Hartree integrate/restrict (167.38261s) started
T02 << 1463131822.00093794 Hartree integrate/restrict (167.70693s) stopped
T02 >> 1463131822.00102997 Atomic (4529.15870s) started
T02 >> 1463131822.00479794 XC Correction (0.01621s) started
T02 << 1463131822.00482893 XC Correction (0.01624s) stopped
T02 << 1463131834.67241693 Atomic (4541.83008s) stopped
T02 >> 1463131834.67257810 Communicate (3557.94349s) started
T02 << 1463131845.83158207 Communicate (3569.10249s) stopped
T02 << 1463131845.83162403 Hamiltonian (22731.65614s) stopped
T02 >> 1463131845.83165312 LCAO eigensolver (37358.84707s) started
T02 >> 1463131845.83167100 Potential matrix (783.50718s) started
T02 << 1463131847.24676490 Potential matrix (784.92228s) stopped
T02 >> 1463131847.24685407 DistributedAtomicCorrection (434.90666s) started
T02 << 1463131848.11899996 DistributedAtomicCorrection (435.77881s) stopped
T02 >> 1463131848.11914706 Distribute overlap matrix (3889.15563s) started
T02 >> 1463131848.11917305 blocked summation (2974.55813s) started
T02 << 1463131854.35405803 blocked summation (2980.79302s) stopped
T02 >> 1463131854.36425495 Scalapack redistribute (909.35102s) started
T02 << 1463131855.56195593 Scalapack redistribute (910.54872s) stopped
T02 << 1463131855.56207299 Distribute overlap matrix (3896.59856s) stopped
T02 >> 1463131855.56648803 Blacs Orbital Layouts (30723.70928s) started
T02 >> 1463131855.57432199 General diagonalize (30549.08777s) started
T02 << 1463131911.15441298 General diagonalize (30604.66786s) stopped
T02 >> 1463131911.15445709 Redistribute coefs (2.65894s) started
T02 << 1463131911.15942693 Redistribute coefs (2.66391s) stopped
T02 >> 1463131911.15946507 Send coefs to domains (167.25962s) started
T02 << 1463131911.27247095 Send coefs to domains (167.37263s) stopped
T02 << 1463131911.27275300 Blacs Orbital Layouts (30779.41554s) stopped
T02 >> 1463131911.27279401 Calculate projections (1524.93549s) started
T02 << 1463131914.18130803 Calculate projections (1527.84401s) stopped
T02 << 1463131914.18172193 LCAO eigensolver (37427.19714s) stopped
T02 >> 1463131915.22690892 Density (8328.81189s) started
T02 >> 1463131915.22692394 Pseudo density (6879.43035s) started
T02 >> 1463131915.22995090 Calculate density matrix (6281.22605s) started
T02 << 1463131930.65346408 Calculate density matrix (6296.64956s) stopped
T02 >> 1463131930.65351701 Construct density (589.31778s) started
T02 << 1463131931.98316598 Construct density (590.64743s) stopped
T02 >> 1463131931.99961710 Symmetrize density (0.03627s) started
T02 << 1463131931.99967504 Symmetrize density (0.03632s) stopped
T02 << 1463131932.00200105 Pseudo density (6896.20543s) stopped
T02 >> 1463131932.00205493 Atomic density matrices (1269.52991s) started
T02 << 1463131934.92598104 Atomic density matrices (1272.45384s) stopped
T02 >> 1463131934.92602801 Multipole moments (5.70722s) started
T02 << 1463131934.94211197 Multipole moments (5.72331s) stopped
T02 >> 1463131934.94213605 Normalize (2.80531s) started
T02 << 1463131934.94941497 Normalize (2.81259s) stopped
T02 >> 1463131934.94946408 Mix (171.30286s) started
T02 << 1463131935.32241201 Mix (171.67581s) stopped
T02 << 1463131935.32244396 Density (8348.90742s) stopped
T02 >> 1463131935.32246804 Hamiltonian (22731.65616s) started
T02 >> 1463131935.32248211 vbar (10.63058s) started
T02 << 1463131935.34951401 vbar (10.65761s) stopped
T02 >> 1463131935.34966803 XC 3D grid (12223.58550s) started
T02 >> 1463131935.80868006 van der Waals (11825.57528s) started
T02 >> 1463131935.91547394 semilocal (2379.46791s) started
T02 << 1463131941.36127090 semilocal (2384.91371s) stopped
T02 >> 1463131941.42946005 redistribute (1206.04389s) started
T02 << 1463131942.37154698 redistribute (1206.98597s) stopped
T02 >> 1463131942.37166905 libvdwxc nonlocal (8162.16915s) started
T02 << 1463131960.62160110 libvdwxc nonlocal (8180.41908s) stopped
T02 >> 1463131960.62167192 redistribute (1206.98601s) started
T02 << 1463131962.56007290 redistribute (1208.92441s) stopped
T02 << 1463131962.56146502 van der Waals (11852.32807s) stopped
T02 << 1463131962.97727799 XC 3D grid (12251.21311s) stopped
T02 >> 1463131962.97731900 Poisson (2218.67173s) started
T02 << 1463131967.36896396 Poisson (2223.06338s) stopped
T02 >> 1463131967.36907196 Hartree integrate/restrict (167.70698s) started
T02 << 1463131967.40570498 Hartree integrate/restrict (167.74361s) stopped
T02 >> 1463131967.40577507 Hartree integrate/restrict (167.74365s) started
T02 << 1463131967.74158311 Hartree integrate/restrict (168.07946s) stopped
T02 >> 1463131967.74166012 Atomic (4541.83011s) started
T02 >> 1463131967.74451590 XC Correction (0.01625s) started
T02 << 1463131967.74453902 XC Correction (0.01627s) stopped
T02 << 1463131980.40012503 Atomic (4554.48858s) stopped
T02 >> 1463131980.40025401 Communicate (3569.10252s) started
T02 << 1463131991.78465295 Communicate (3580.48692s) stopped
T02 << 1463131991.78469300 Hamiltonian (22788.11838s) stopped
T02 >> 1463131991.78471899 LCAO eigensolver (37427.19716s) started
T02 >> 1463131991.78473091 Potential matrix (784.92233s) started
T02 << 1463131993.21738911 Potential matrix (786.35499s) stopped
T02 >> 1463131993.21745706 DistributedAtomicCorrection (435.77885s) started
T02 << 1463131994.07321692 DistributedAtomicCorrection (436.63461s) stopped
T02 >> 1463131994.07333112 Distribute overlap matrix (3896.59857s) started
T02 >> 1463131994.07335496 blocked summation (2980.79306s) started
T02 << 1463132000.48531795 blocked summation (2987.20502s) stopped
T02 >> 1463132000.49488211 Scalapack redistribute (910.54879s) started
T02 << 1463132001.50715899 Scalapack redistribute (911.56107s) stopped
T02 << 1463132001.50724792 Distribute overlap matrix (3904.03249s) stopped
T02 >> 1463132001.51140690 Blacs Orbital Layouts (30779.41556s) started
T02 >> 1463132001.51919007 General diagonalize (30604.66789s) started
T02 << 1463132057.72844291 General diagonalize (30660.87715s) stopped
T02 >> 1463132057.72849607 Redistribute coefs (2.66394s) started
T02 << 1463132057.73388910 Redistribute coefs (2.66933s) stopped
T02 >> 1463132057.73393798 Send coefs to domains (167.37266s) started
T02 << 1463132058.23954296 Send coefs to domains (167.87827s) stopped
T02 << 1463132058.23986101 Blacs Orbital Layouts (30836.14402s) stopped
T02 >> 1463132058.23990893 Calculate projections (1527.84405s) started
T02 << 1463132061.13278699 Calculate projections (1530.73693s) stopped
T02 << 1463132061.13321710 LCAO eigensolver (37496.54565s) stopped
T02 >> 1463132062.16806602 Density (8348.90743s) started
T02 >> 1463132062.16808391 Pseudo density (6896.20547s) started
T02 >> 1463132062.17021489 Calculate density matrix (6296.64960s) started
T02 << 1463132076.50804996 Calculate density matrix (6310.98743s) stopped
T02 >> 1463132076.50814390 Construct density (590.64748s) started
T02 << 1463132077.83640790 Construct density (591.97574s) stopped
T02 >> 1463132077.85023594 Symmetrize density (0.03634s) started
T02 << 1463132077.85030293 Symmetrize density (0.03641s) stopped
T02 << 1463132077.85229707 Pseudo density (6911.88969s) stopped
T02 >> 1463132077.85236502 Atomic density matrices (1272.45386s) started
T02 << 1463132080.82598710 Atomic density matrices (1275.42749s) stopped
T02 >> 1463132080.82604003 Multipole moments (5.72333s) started
T02 << 1463132080.84192491 Multipole moments (5.73921s) stopped
T02 >> 1463132080.84194994 Normalize (2.81263s) started
T02 << 1463132080.84779096 Normalize (2.81847s) stopped
T02 >> 1463132080.84785199 Mix (171.67584s) started
T02 << 1463132081.21376705 Mix (172.04176s) stopped
T02 << 1463132081.21384001 Density (8367.95321s) stopped
T02 >> 1463132081.21387601 Hamiltonian (22788.11839s) started
T02 >> 1463132081.21389389 vbar (10.65771s) started
T02 << 1463132081.23775411 vbar (10.68157s) stopped
T02 >> 1463132081.23792100 XC 3D grid (12251.21314s) started
T02 >> 1463132081.70258594 van der Waals (11852.32814s) started
T02 >> 1463132081.80558610 semilocal (2384.91377s) started
T02 << 1463132087.26437211 semilocal (2390.37255s) stopped
T02 >> 1463132087.33649111 redistribute (1208.92445s) started
T02 << 1463132088.27300596 redistribute (1209.86096s) stopped
T02 >> 1463132088.27316809 libvdwxc nonlocal (8180.41913s) started
T02 << 1463132107.07529211 libvdwxc nonlocal (8199.22126s) stopped
T02 >> 1463132107.07537889 redistribute (1209.86100s) started
T02 << 1463132108.68371892 redistribute (1211.46934s) stopped
T02 << 1463132108.68494606 van der Waals (11879.31050s) stopped
T02 << 1463132109.10481906 XC 3D grid (12279.08004s) stopped
T02 >> 1463132109.10486794 Poisson (2223.06346s) started
T02 << 1463132113.72990108 Poisson (2227.68850s) stopped
T02 >> 1463132113.73000312 Hartree integrate/restrict (168.07949s) started
T02 << 1463132113.77772593 Hartree integrate/restrict (168.12722s) stopped
T02 >> 1463132113.77780294 Hartree integrate/restrict (168.12726s) started
T02 << 1463132114.11263490 Hartree integrate/restrict (168.46210s) stopped
T02 >> 1463132114.11272311 Atomic (4554.48861s) started
T02 >> 1463132114.11622810 XC Correction (0.01629s) started
T02 << 1463132114.11625910 XC Correction (0.01632s) stopped
T02 << 1463132126.50280690 Atomic (4566.87869s) stopped
T02 >> 1463132126.50295997 Communicate (3580.48695s) started
T02 << 1463132137.90511107 Communicate (3591.88910s) stopped
T02 << 1463132137.90515304 Hamiltonian (22844.80967s) stopped
T02 >> 1463132137.90518308 LCAO eigensolver (37496.54567s) started
T02 >> 1463132137.90519691 Potential matrix (786.35503s) started
T02 << 1463132139.33066106 Potential matrix (787.78049s) stopped
T02 >> 1463132139.33076310 DistributedAtomicCorrection (436.63465s) started
T02 << 1463132140.19131899 DistributedAtomicCorrection (437.49521s) stopped
T02 >> 1463132140.19146109 Distribute overlap matrix (3904.03250s) started
T02 >> 1463132140.19148707 blocked summation (2987.20505s) started
T02 << 1463132146.46042299 blocked summation (2993.47399s) stopped
T02 >> 1463132146.46989012 Scalapack redistribute (911.56112s) started
T02 << 1463132147.48014808 Scalapack redistribute (912.57138s) stopped
T02 << 1463132147.48023295 Distribute overlap matrix (3911.32127s) stopped
T02 >> 1463132147.48417497 Blacs Orbital Layouts (30836.14404s) started
T02 >> 1463132147.49186301 General diagonalize (30660.87719s) started
T02 << 1463132202.78748608 General diagonalize (30716.17281s) stopped
T02 >> 1463132202.78753805 Redistribute coefs (2.66937s) started
T02 << 1463132202.79270196 Redistribute coefs (2.67453s) stopped
T02 >> 1463132202.79275894 Send coefs to domains (167.87835s) started
T02 << 1463132203.29553604 Send coefs to domains (168.38112s) stopped
T02 << 1463132203.29577589 Blacs Orbital Layouts (30891.95564s) stopped
T02 >> 1463132203.29581809 Calculate projections (1530.73699s) started
T02 << 1463132206.20555711 Calculate projections (1533.64673s) stopped
T02 << 1463132206.20576811 LCAO eigensolver (37564.84626s) stopped
T02 >> 1463132207.24894404 Density (8367.95322s) started
T02 >> 1463132207.24896002 Pseudo density (6911.88974s) started
T02 >> 1463132207.25172806 Calculate density matrix (6310.98750s) started
T02 << 1463132221.56840611 Calculate density matrix (6325.30418s) stopped
T02 >> 1463132221.56845808 Construct density (591.97584s) started
T02 << 1463132222.89700103 Construct density (593.30438s) stopped
T02 >> 1463132222.91310191 Symmetrize density (0.03643s) started
T02 << 1463132222.91315794 Symmetrize density (0.03648s) stopped
T02 << 1463132222.91545296 Pseudo density (6927.55624s) stopped
T02 >> 1463132222.91550899 Atomic density matrices (1275.42752s) started
T02 << 1463132225.78012204 Atomic density matrices (1278.29213s) stopped
T02 >> 1463132225.78016901 Multipole moments (5.73923s) started
T02 << 1463132225.79618692 Multipole moments (5.75525s) stopped
T02 >> 1463132225.79621100 Normalize (2.81851s) started
T02 << 1463132225.80352807 Normalize (2.82583s) stopped
T02 >> 1463132225.80358291 Mix (172.04183s) started
T02 << 1463132226.23478293 Mix (172.47303s) stopped
T02 << 1463132226.23486090 Density (8386.93914s) stopped
T02 >> 1463132226.23489308 Hamiltonian (22844.80968s) started
T02 >> 1463132226.23491001 vbar (10.68166s) started
T02 << 1463132226.25876403 vbar (10.70552s) stopped
T02 >> 1463132226.25885010 XC 3D grid (12279.08008s) started
T02 >> 1463132226.73764300 van der Waals (11879.31057s) started
T02 >> 1463132226.84145308 semilocal (2390.37264s) started
T02 << 1463132232.19775605 semilocal (2395.72894s) stopped
T02 >> 1463132232.26741695 redistribute (1211.46942s) started
T02 << 1463132233.31284904 redistribute (1212.51485s) stopped
T02 >> 1463132233.31300998 libvdwxc nonlocal (8199.22132s) started
T02 << 1463132251.97366500 libvdwxc nonlocal (8217.88197s) stopped
T02 >> 1463132251.97373509 redistribute (1212.51489s) started
T02 << 1463132253.66098809 redistribute (1214.20214s) stopped
T02 << 1463132253.66224194 van der Waals (11906.23516s) stopped
T02 << 1463132254.07736802 XC 3D grid (12306.89860s) stopped
T02 >> 1463132254.07741499 Poisson (2227.68858s) started
T02 << 1463132258.71131396 Poisson (2232.32248s) stopped
T02 >> 1463132258.71141005 Hartree integrate/restrict (168.46214s) started
T02 << 1463132258.74918199 Hartree integrate/restrict (168.49991s) stopped
T02 >> 1463132258.74927306 Hartree integrate/restrict (168.49997s) started
T02 << 1463132259.08548093 Hartree integrate/restrict (168.83618s) stopped
T02 >> 1463132259.08555603 Atomic (4566.87872s) started
T02 >> 1463132259.08829498 XC Correction (0.01633s) started
T02 << 1463132259.08831191 XC Correction (0.01635s) stopped
T02 << 1463132271.03212190 Atomic (4578.82528s) stopped
T02 >> 1463132271.03224897 Communicate (3591.88913s) started
T02 << 1463132282.49690509 Communicate (3603.35378s) stopped
T02 << 1463132282.49693608 Hamiltonian (22901.07173s) stopped
T02 >> 1463132282.49695897 LCAO eigensolver (37564.84628s) started
T02 >> 1463132282.49697089 Potential matrix (787.78055s) started
T02 << 1463132283.92294097 Potential matrix (789.20652s) stopped
T02 >> 1463132283.92301297 DistributedAtomicCorrection (437.49525s) started
T02 << 1463132284.76950598 DistributedAtomicCorrection (438.34174s) stopped
T02 >> 1463132284.76961207 Distribute overlap matrix (3911.32128s) started
T02 >> 1463132284.76963997 blocked summation (2993.47403s) started
T02 << 1463132290.99912906 blocked summation (2999.70352s) stopped
T02 >> 1463132291.00885797 Scalapack redistribute (912.57144s) started
T02 << 1463132292.21762991 Scalapack redistribute (913.78022s) stopped
T02 << 1463132292.21770310 Distribute overlap matrix (3918.76937s) stopped
T02 >> 1463132292.22188592 Blacs Orbital Layouts (30891.95566s) started
T02 >> 1463132292.22976398 General diagonalize (30716.17285s) started
T02 << 1463132346.39443207 General diagonalize (30770.33752s) stopped
T02 >> 1463132346.39447498 Redistribute coefs (2.67458s) started
T02 << 1463132346.39904308 Redistribute coefs (2.67914s) stopped
T02 >> 1463132346.39908290 Send coefs to domains (168.38116s) started
T02 << 1463132346.50486994 Send coefs to domains (168.48695s) stopped
T02 << 1463132346.50505400 Blacs Orbital Layouts (30946.23882s) stopped
T02 >> 1463132346.50512004 Calculate projections (1533.64678s) started
T02 << 1463132349.41384006 Calculate projections (1536.55550s) stopped
T02 << 1463132349.41402888 LCAO eigensolver (37631.76335s) stopped
T02 << 1463132350.45891809 SCF-cycle (69602.86767s) stopped
T02 >> 1463132354.91862988 Force calculation (9007.96197s) started
T02 >> 1463132354.91866493 LCAO forces (7267.06116s) started
T02 >> 1463132354.91899204 Initial (0.00238s) started
T02 << 1463132354.91900301 Initial (0.00239s) stopped
T02 >> 1463132354.92625904 Get density matrix (3875.90589s) started
T02 << 1463132364.14201188 Get density matrix (3885.12164s) stopped
T02 >> 1463132364.14207411 Potential (1012.51796s) started
T02 << 1463132373.80841494 Potential (1022.18430s) stopped
T02 >> 1463132373.80847597 Get density matrix (3885.12169s) started
T02 << 1463132401.98527002 Get density matrix (3913.29849s) stopped
T02 >> 1463132401.98533511 Prepare TCI loop (280.76936s) started
T02 >> 1463132401.98586702 Get neighbors (227.19193s) started
T02 << 1463132404.05026293 Get neighbors (229.25633s) stopped
T02 >> 1463132404.05086088 broadcast dH (53.45435s) started
T02 << 1463132405.00201893 broadcast dH (54.40551s) stopped
T02 << 1463132405.00206089 Prepare TCI loop (283.78609s) stopped
T02 >> 1463132405.00207996 Not so complicated loop (672.97275s) started
T02 << 1463132411.36241794 Not so complicated loop (679.33308s) stopped
T02 >> 1463132411.48546696 Complicated loop (1408.69612s) started
T02 << 1463132424.58453393 Complicated loop (1421.79519s) stopped
T02 >> 1463132424.60061407 Wait for sum (0.01140s) started
T02 << 1463132424.60071898 Wait for sum (0.01150s) stopped
T02 << 1463132424.60073495 LCAO forces (7336.74323s) stopped
T02 << 1463132442.39924192 Force calculation (9095.44258s) stopped
T02 >> 1463132442.41786098 Initialization (14979.17899s) started
T02 << 1463132442.41804504 Initialization (14979.17918s) stopped
T02 >> 1463132442.41829610 Initialization (14979.17920s) started
T02 << 1463132442.41843700 Initialization (14979.17934s) stopped
T02 >> 1463132442.41857290 Initialization (14979.17935s) started
T02 << 1463132442.41871691 Initialization (14979.17950s) stopped
T02 >> 1463132462.69344902 Initialization (14979.17952s) started
T02 >> 1463132462.81969810 Basic WFS set positions (14.77467s) started
T02 >> 1463132462.81972194 Redistribute (0.04041s) started
T02 << 1463132462.82365608 Redistribute (0.04434s) stopped
T02 << 1463132462.99326301 Basic WFS set positions (14.94823s) stopped
T02 >> 1463132462.99331808 Basis functions set positions (236.45866s) started
T02 << 1463132465.33201909 Basis functions set positions (238.79736s) stopped
T02 >> 1463132465.33699894 TCI: Calculate S, T, P (2217.84520s) started
T02 << 1463132489.06962609 TCI: Calculate S, T, P (2241.57783s) stopped
T02 >> 1463132489.06973600 blocked summation (4189.52733s) started
T02 << 1463132538.72893000 blocked summation (4239.18653s) stopped
T02 >> 1463132538.73888493 Scalapack redistribute (551.94036s) started
T02 << 1463132544.48639107 Scalapack redistribute (557.68786s) stopped
T02 >> 1463132544.48739791 blocked summation (4239.18656s) started
T02 << 1463132545.41518998 blocked summation (4240.11435s) stopped
T02 >> 1463132545.42427897 Scalapack redistribute (557.68792s) started
T02 << 1463132545.73478389 Scalapack redistribute (557.99842s) stopped
T02 >> 1463132545.73664808 Redistribute (0.15633s) started
T02 << 1463132545.73746490 Redistribute (0.15715s) stopped
T02 >> 1463132547.64926791 Redistribute (0.15717s) started
T02 << 1463132547.65004802 Redistribute (0.15795s) stopped
T02 >> 1463132547.66347408 LCAO WFS Initialize (7557.86503s) started
T02 >> 1463132547.66353893 Density initialize from wavefunctions (1510.97700s) started
T02 >> 1463132547.66886497 Calculate density matrix (1036.96754s) started
T02 << 1463132557.59497690 Calculate density matrix (1046.89365s) stopped
T02 >> 1463132557.59503293 Construct density (139.19700s) started
T02 << 1463132558.93063998 Construct density (140.53261s) stopped
T02 >> 1463132558.94651103 Symmetrize density (0.00854s) started
T02 << 1463132558.94656491 Symmetrize density (0.00860s) stopped
T02 << 1463132562.13144112 Density initialize from wavefunctions (1525.44490s) stopped
T02 >> 1463132562.13171911 Hamiltonian (6045.87635s) started
T02 >> 1463132562.13173795 vbar (2.54044s) started
T02 << 1463132562.15931606 vbar (2.56801s) stopped
T02 >> 1463132562.15949392 XC 3D grid (2914.88126s) started
T02 >> 1463132562.60739899 van der Waals (2820.35533s) started
T02 >> 1463132562.71304607 semilocal (572.81331s) started
T02 << 1463132568.09064603 semilocal (578.19091s) stopped
T02 >> 1463132568.17022300 redistribute (279.60783s) started
T02 << 1463132569.17674088 redistribute (280.61435s) stopped
T02 >> 1463132569.17678308 libvdwxc nonlocal (1949.38377s) started
T02 << 1463132587.31453609 libvdwxc nonlocal (1967.52152s) stopped
T02 >> 1463132587.31459904 redistribute (280.61438s) started
T02 << 1463132589.30911994 redistribute (282.60890s) stopped
T02 << 1463132589.31019092 van der Waals (2847.05812s) stopped
T02 << 1463132589.72951293 XC 3D grid (2942.45128s) stopped
T02 >> 1463132589.72957492 Poisson (1067.53386s) started
T02 << 1463132599.14824104 Poisson (1076.95253s) stopped
T02 >> 1463132599.14835405 Hartree integrate/restrict (40.20670s) started
T02 << 1463132599.18337703 Hartree integrate/restrict (40.24173s) stopped
T02 >> 1463132599.18352890 Hartree integrate/restrict (40.24183s) started
T02 << 1463132599.55292892 Hartree integrate/restrict (40.61123s) stopped
T02 >> 1463132599.55302000 Atomic (1146.23508s) started
T02 >> 1463132599.55664611 XC Correction (0.00411s) started
T02 << 1463132599.55666399 XC Correction (0.00412s) stopped
T02 << 1463132612.39926291 Atomic (1159.08132s) stopped
T02 >> 1463132612.39945793 Communicate (874.41701s) started
T02 << 1463132623.80923510 Communicate (885.82679s) stopped
T02 << 1463132623.80926895 Hamiltonian (6107.55390s) stopped
T02 << 1463132623.80928206 LCAO WFS Initialize (7634.01083s) stopped
T02 << 1463132623.82159400 Initialization (15140.30766s) stopped
T02 >> 1463132623.84921408 SCF-cycle (69602.86768s) started
T02 >> 1463132623.84926701 LCAO eigensolver (37631.76337s) started
T02 >> 1463132623.84928012 Potential matrix (789.20656s) started
T02 << 1463132625.27877903 Potential matrix (790.63606s) stopped
T02 >> 1463132625.27884889 DistributedAtomicCorrection (438.34178s) started
T02 << 1463132626.09959602 DistributedAtomicCorrection (439.16252s) stopped
T02 >> 1463132626.09964299 Distribute overlap matrix (3918.76938s) started
T02 >> 1463132626.09969091 blocked summation (2999.70355s) started
T02 << 1463132632.97115397 blocked summation (3006.57501s) stopped
T02 >> 1463132632.98039508 Scalapack redistribute (913.78026s) started
T02 << 1463132633.53016400 Scalapack redistribute (914.33003s) stopped
T02 << 1463132633.53024411 Distribute overlap matrix (3926.19999s) stopped
T02 >> 1463132633.53426695 Blacs Orbital Layouts (30946.23887s) started
T02 >> 1463132633.54198194 General diagonalize (30770.33755s) started
T02 << 1463132689.06942892 General diagonalize (30825.86500s) stopped
T02 >> 1463132689.06948209 Redistribute coefs (2.67918s) started
T02 << 1463132689.07529712 Redistribute coefs (2.68499s) stopped
T02 >> 1463132689.07535291 Send coefs to domains (168.48698s) started
T02 << 1463132689.21449494 Send coefs to domains (168.62612s) stopped
T02 << 1463132689.21479702 Blacs Orbital Layouts (31001.91940s) stopped
T02 >> 1463132689.21483397 Calculate projections (1536.55555s) started
T02 << 1463132692.07876801 Calculate projections (1539.41949s) stopped
T02 << 1463132692.07918811 LCAO eigensolver (37699.99329s) stopped
T02 >> 1463132693.15870905 Density (8386.93915s) started
T02 >> 1463132693.15872502 Pseudo density (6927.55628s) started
T02 >> 1463132693.16109204 Calculate density matrix (6325.30422s) started
T02 << 1463132707.46913195 Calculate density matrix (6339.61226s) stopped
T02 >> 1463132707.46920490 Construct density (593.30443s) started
T02 << 1463132708.80590701 Construct density (594.64113s) stopped
T02 >> 1463132708.82228088 Symmetrize density (0.03650s) started
T02 << 1463132708.82237792 Symmetrize density (0.03660s) stopped
T02 << 1463132708.82472205 Pseudo density (6943.22228s) stopped
T02 >> 1463132708.82479095 Atomic density matrices (1278.29215s) started
T02 << 1463132711.72898698 Atomic density matrices (1281.19635s) stopped
T02 >> 1463132711.72904205 Multipole moments (5.75526s) started
T02 << 1463132711.74482894 Multipole moments (5.77105s) stopped
T02 >> 1463132711.74485397 Normalize (2.82587s) started
T02 << 1463132711.75095296 Normalize (2.83197s) stopped
T02 >> 1463132711.75099802 Mix (172.47310s) started
T02 << 1463132712.15103412 Mix (172.87314s) stopped
T02 << 1463132712.15107012 Density (8405.93151s) stopped
T02 >> 1463132712.15109897 Hamiltonian (22901.07174s) started
T02 >> 1463132712.15111494 vbar (10.70556s) started
T02 << 1463132712.18437409 vbar (10.73882s) stopped
T02 >> 1463132712.18445706 XC 3D grid (12306.89863s) started
T02 >> 1463132712.61757493 van der Waals (11906.23522s) started
T02 >> 1463132712.72475505 semilocal (2395.72905s) started
T02 << 1463132718.11133194 semilocal (2401.11563s) stopped
T02 >> 1463132718.18019795 redistribute (1214.20219s) started
T02 << 1463132719.19634199 redistribute (1215.21834s) stopped
T02 >> 1463132719.19639206 libvdwxc nonlocal (8217.88202s) started
T02 << 1463132738.07581091 libvdwxc nonlocal (8236.76144s) stopped
T02 >> 1463132738.07589197 redistribute (1215.21838s) started
T02 << 1463132739.65332294 redistribute (1216.79581s) stopped
T02 << 1463132739.65458012 van der Waals (11933.27222s) stopped
T02 << 1463132740.07778597 XC 3D grid (12334.79196s) stopped
T02 >> 1463132740.07784891 Poisson (2232.32255s) started
T02 << 1463132744.46469593 Poisson (2236.70940s) stopped
T02 >> 1463132744.46478391 Hartree integrate/restrict (168.83621s) started
T02 << 1463132744.51076889 Hartree integrate/restrict (168.88220s) stopped
T02 >> 1463132744.51081705 Hartree integrate/restrict (168.88223s) started
T02 << 1463132744.83274293 Hartree integrate/restrict (169.20415s) stopped
T02 >> 1463132744.83283401 Atomic (4578.82530s) started
T02 >> 1463132744.83633089 XC Correction (0.01636s) started
T02 << 1463132744.83635998 XC Correction (0.01639s) stopped
T02 << 1463132757.65891910 Atomic (4591.65139s) stopped
T02 >> 1463132757.65908289 Communicate (3603.35380s) started
T02 << 1463132769.21224093 Communicate (3614.90696s) stopped
T02 << 1463132769.21228504 Hamiltonian (22958.13293s) stopped
T02 >> 1463132769.21231294 LCAO eigensolver (37699.99331s) started
T02 >> 1463132769.21232700 Potential matrix (790.63610s) started
T02 << 1463132770.64152193 Potential matrix (792.06530s) stopped
T02 >> 1463132770.64161110 DistributedAtomicCorrection (439.16256s) started
T02 << 1463132771.48403406 DistributedAtomicCorrection (440.00499s) stopped
T02 >> 1463132771.48418498 Distribute overlap matrix (3926.20000s) started
T02 >> 1463132771.48421097 blocked summation (3006.57504s) started
T02 << 1463132778.30779195 blocked summation (3013.39862s) stopped
T02 >> 1463132778.31709599 Scalapack redistribute (914.33009s) started
T02 << 1463132778.94197011 Scalapack redistribute (914.95496s) stopped
T02 << 1463132778.94206595 Distribute overlap matrix (3933.65788s) stopped
T02 >> 1463132778.94661403 Blacs Orbital Layouts (31001.91942s) started
T02 >> 1463132778.95450711 General diagonalize (30825.86504s) started
T02 << 1463132837.35223389 General diagonalize (30884.26277s) stopped
T02 >> 1463132837.35228491 Redistribute coefs (2.68503s) started
T02 << 1463132837.35767293 Redistribute coefs (2.69042s) stopped
T02 >> 1463132837.35772204 Send coefs to domains (168.62617s) started
T02 << 1463132837.49150705 Send coefs to domains (168.75995s) stopped
T02 << 1463132837.49176097 Blacs Orbital Layouts (31060.46457s) stopped
T02 >> 1463132837.49181104 Calculate projections (1539.41955s) started
T02 << 1463132840.35512900 Calculate projections (1542.28286s) stopped
T02 << 1463132840.35532999 LCAO eigensolver (37771.13632s) stopped
T02 >> 1463132841.43505692 Density (8405.93153s) started
T02 >> 1463132841.43507409 Pseudo density (6943.22233s) started
T02 >> 1463132841.43731809 Calculate density matrix (6339.61231s) started
T02 << 1463132855.82497597 Calculate density matrix (6353.99997s) stopped
T02 >> 1463132855.82504201 Construct density (594.64119s) started
T02 << 1463132857.16361499 Construct density (595.97976s) stopped
T02 >> 1463132857.17987204 Symmetrize density (0.03662s) started
T02 << 1463132857.17994094 Symmetrize density (0.03669s) stopped
T02 << 1463132857.18225288 Pseudo density (6958.96951s) stopped
T02 >> 1463132857.18232203 Atomic density matrices (1281.19638s) started
T02 << 1463132860.15215492 Atomic density matrices (1284.16621s) stopped
T02 >> 1463132860.15221095 Multipole moments (5.77106s) started
T02 << 1463132860.16768694 Multipole moments (5.78654s) stopped
T02 >> 1463132860.16771197 Normalize (2.83200s) started
T02 << 1463132860.17387104 Normalize (2.83816s) stopped
T02 >> 1463132860.17391896 Mix (172.87318s) started
T02 << 1463132860.57257509 Mix (173.27183s) stopped
T02 << 1463132860.57263899 Density (8425.06911s) stopped
T02 >> 1463132860.57267308 Hamiltonian (22958.13294s) started
T02 >> 1463132860.57268906 vbar (10.73886s) started
T02 << 1463132860.60944295 vbar (10.77562s) stopped
T02 >> 1463132860.60957599 XC 3D grid (12334.79201s) started
T02 >> 1463132861.05868912 van der Waals (11933.27229s) started
T02 >> 1463132861.16412091 semilocal (2401.11573s) started
T02 << 1463132866.52265406 semilocal (2406.47426s) stopped
T02 >> 1463132866.59174490 redistribute (1216.79587s) started
T02 << 1463132867.59284806 redistribute (1217.79697s) stopped
T02 >> 1463132867.59301090 libvdwxc nonlocal (8236.76150s) started
T02 << 1463132886.85281706 libvdwxc nonlocal (8256.02131s) stopped
T02 >> 1463132886.85289001 redistribute (1217.79701s) started
T02 << 1463132888.41924191 redistribute (1219.36336s) stopped
T02 << 1463132888.42069292 van der Waals (11960.63430s) stopped
T02 << 1463132888.84309006 XC 3D grid (12363.02552s) stopped
T02 >> 1463132888.84313893 Poisson (2236.70946s) started
T02 << 1463132894.72134995 Poisson (2242.58767s) stopped
T02 >> 1463132894.72146201 Hartree integrate/restrict (169.20419s) started
T02 << 1463132894.76469493 Hartree integrate/restrict (169.24742s) stopped
T02 >> 1463132894.76478195 Hartree integrate/restrict (169.24749s) started
T02 << 1463132895.10575509 Hartree integrate/restrict (169.58846s) stopped
T02 >> 1463132895.10584307 Atomic (4591.65141s) started
T02 >> 1463132895.10915399 XC Correction (0.01641s) started
T02 << 1463132895.10917807 XC Correction (0.01643s) stopped
T02 << 1463132907.91677594 Atomic (4604.46235s) stopped
T02 >> 1463132907.91693497 Communicate (3614.90699s) started
T02 << 1463132919.47225189 Communicate (3626.46231s) stopped
T02 << 1463132919.47229409 Hamiltonian (23017.03256s) stopped
T02 >> 1463132919.47232103 LCAO eigensolver (37771.13634s) started
T02 >> 1463132919.47233605 Potential matrix (792.06535s) started
T02 << 1463132920.90436792 Potential matrix (793.49738s) stopped
T02 >> 1463132920.90447092 DistributedAtomicCorrection (440.00503s) started
T02 << 1463132921.75644708 DistributedAtomicCorrection (440.85701s) stopped
T02 >> 1463132921.75660110 Distribute overlap matrix (3933.65789s) started
T02 >> 1463132921.75662708 blocked summation (3013.39866s) started
T02 << 1463132928.61395597 blocked summation (3020.25599s) stopped
T02 >> 1463132928.62301612 Scalapack redistribute (914.95501s) started
T02 << 1463132929.20694590 Scalapack redistribute (915.53894s) stopped
T02 << 1463132929.20707798 Distribute overlap matrix (3941.10837s) stopped
T02 >> 1463132929.21174407 Blacs Orbital Layouts (31060.46459s) started
T02 >> 1463132929.21975994 General diagonalize (30884.26281s) started
T02 << 1463132987.10119200 General diagonalize (30942.14424s) stopped
T02 >> 1463132987.10124397 Redistribute coefs (2.69046s) started
T02 << 1463132987.10656190 Redistribute coefs (2.69578s) stopped
T02 >> 1463132987.10661197 Send coefs to domains (168.76000s) started
T02 << 1463132987.41988111 Send coefs to domains (169.07327s) stopped
T02 << 1463132987.42018795 Blacs Orbital Layouts (31118.67303s) stopped
T02 >> 1463132987.42030501 Calculate projections (1542.28292s) started
T02 << 1463132990.28294706 Calculate projections (1545.14556s) stopped
T02 << 1463132990.28315401 LCAO eigensolver (37841.94718s) stopped
T02 >> 1463132991.35309291 Density (8425.06913s) started
T02 >> 1463132991.35310888 Pseudo density (6958.96956s) started
T02 >> 1463132991.35560703 Calculate density matrix (6354.00001s) started
T02 << 1463133005.74525404 Calculate density matrix (6368.38966s) stopped
T02 >> 1463133005.74533510 Construct density (595.97983s) started
T02 << 1463133007.07896399 Construct density (597.31346s) stopped
T02 >> 1463133007.09604502 Symmetrize density (0.03671s) started
T02 << 1463133007.09611392 Symmetrize density (0.03677s) stopped
T02 << 1463133007.09838200 Pseudo density (6974.71484s) stopped
T02 >> 1463133007.09844995 Atomic density matrices (1284.16624s) started
T02 << 1463133009.97691894 Atomic density matrices (1287.04471s) stopped
T02 >> 1463133009.97697496 Multipole moments (5.78656s) started
T02 << 1463133009.99255109 Multipole moments (5.80213s) stopped
T02 >> 1463133009.99257588 Normalize (2.83819s) started
T02 << 1463133009.99989510 Normalize (2.84551s) stopped
T02 >> 1463133009.99994493 Mix (173.27189s) started
T02 << 1463133010.39318395 Mix (173.66513s) stopped
T02 << 1463133010.39325595 Density (8444.10929s) stopped
T02 >> 1463133010.39328790 Hamiltonian (23017.03257s) started
T02 >> 1463133010.39330411 vbar (10.77569s) started
T02 << 1463133010.41829300 vbar (10.80068s) stopped
T02 >> 1463133010.41842103 XC 3D grid (12363.02556s) started
T02 >> 1463133010.92176795 van der Waals (11960.63434s) started
T02 >> 1463133011.02820396 semilocal (2406.47438s) started
T02 << 1463133016.46945310 semilocal (2411.91563s) stopped
T02 >> 1463133016.53607988 redistribute (1219.36344s) started
T02 << 1463133017.47882390 redistribute (1220.30618s) stopped
T02 >> 1463133017.47899008 libvdwxc nonlocal (8256.02136s) started
T02 << 1463133036.12776995 libvdwxc nonlocal (8274.67014s) stopped
T02 >> 1463133036.12785006 redistribute (1220.30622s) started
T02 << 1463133037.75550389 redistribute (1221.93387s) stopped
T02 << 1463133037.75698304 van der Waals (11987.46956s) stopped
T02 << 1463133038.17629004 XC 3D grid (12390.78343s) stopped
T02 >> 1463133038.17634106 Poisson (2242.58776s) started
T02 << 1463133042.59551597 Poisson (2247.00693s) stopped
T02 >> 1463133042.59558296 Hartree integrate/restrict (169.58850s) started
T02 << 1463133042.64300203 Hartree integrate/restrict (169.63592s) stopped
T02 >> 1463133042.64305305 Hartree integrate/restrict (169.63595s) started
T02 << 1463133042.97968507 Hartree integrate/restrict (169.97258s) stopped
T02 >> 1463133042.97981596 Atomic (4604.46238s) started
T02 >> 1463133042.98385191 XC Correction (0.01644s) started
T02 << 1463133042.98387694 XC Correction (0.01647s) stopped
T02 << 1463133055.62879705 Atomic (4617.11136s) stopped
T02 >> 1463133055.62895298 Communicate (3626.46234s) started
T02 << 1463133067.29353905 Communicate (3638.12692s) stopped
T02 << 1463133067.29356790 Hamiltonian (23073.93285s) stopped
T02 >> 1463133067.29359102 LCAO eigensolver (37841.94720s) started
T02 >> 1463133067.29360390 Potential matrix (793.49744s) started
T02 << 1463133068.71950889 Potential matrix (794.92334s) stopped
T02 >> 1463133068.71959591 DistributedAtomicCorrection (440.85705s) started
T02 << 1463133069.55947399 DistributedAtomicCorrection (441.69693s) stopped
T02 >> 1463133069.55961299 Distribute overlap matrix (3941.10838s) started
T02 >> 1463133069.55964303 blocked summation (3020.25603s) started
T02 << 1463133076.55571508 blocked summation (3027.25210s) stopped
T02 >> 1463133076.56534410 Scalapack redistribute (915.53902s) started
T02 << 1463133077.01750302 Scalapack redistribute (915.99118s) stopped
T02 << 1463133077.01760888 Distribute overlap matrix (3948.56638s) stopped
T02 >> 1463133077.02194095 Blacs Orbital Layouts (31118.67312s) started
T02 >> 1463133077.02989793 General diagonalize (30942.14429s) started
T02 << 1463133134.52632093 General diagonalize (30999.64071s) stopped
T02 >> 1463133134.52636504 Redistribute coefs (2.69582s) started
T02 << 1463133134.53175306 Redistribute coefs (2.70120s) stopped
T02 >> 1463133134.53179193 Send coefs to domains (169.07332s) started
T02 << 1463133134.73179412 Send coefs to domains (169.27332s) stopped
T02 << 1463133134.73210192 Blacs Orbital Layouts (31176.38328s) stopped
T02 >> 1463133134.73214602 Calculate projections (1545.14563s) started
T02 << 1463133137.60370493 Calculate projections (1548.01719s) stopped
T02 << 1463133137.60412192 LCAO eigensolver (37912.25773s) stopped
T02 >> 1463133138.67744708 Density (8444.10930s) started
T02 >> 1463133138.67746210 Pseudo density (6974.71489s) started
T02 >> 1463133138.67953992 Calculate density matrix (6368.38972s) started
T02 << 1463133152.96246099 Calculate density matrix (6382.67264s) stopped
T02 >> 1463133152.96255112 Construct density (597.31352s) started
T02 << 1463133154.29626489 Construct density (598.64723s) stopped
T02 >> 1463133154.31034207 Symmetrize density (0.03679s) started
T02 << 1463133154.31039691 Symmetrize density (0.03685s) stopped
T02 << 1463133154.31235409 Pseudo density (6990.34978s) stopped
T02 >> 1463133154.31240797 Atomic density matrices (1287.04474s) started
T02 << 1463133157.20791006 Atomic density matrices (1289.94024s) stopped
T02 >> 1463133157.20795798 Multipole moments (5.80215s) started
T02 << 1463133157.22367501 Multipole moments (5.81787s) stopped
T02 >> 1463133157.22369790 Normalize (2.84555s) started
T02 << 1463133157.22951508 Normalize (2.85136s) stopped
T02 >> 1463133157.22956204 Mix (173.66520s) started
T02 << 1463133157.62727308 Mix (174.06291s) stopped
T02 << 1463133157.62734008 Density (8463.05920s) stopped
T02 >> 1463133157.62737107 Hamiltonian (23073.93287s) started
T02 >> 1463133157.62738705 vbar (10.80075s) started
T02 << 1463133157.65230107 vbar (10.82567s) stopped
T02 >> 1463133157.65241790 XC 3D grid (12390.78347s) started
T02 >> 1463133158.11714602 van der Waals (11987.46962s) started
T02 >> 1463133158.22534299 semilocal (2411.91569s) started
T02 << 1463133163.70691609 semilocal (2417.39727s) stopped
T02 >> 1463133163.77410603 redistribute (1221.93395s) started
T02 << 1463133164.66865706 redistribute (1222.82850s) stopped
T02 >> 1463133164.66878009 libvdwxc nonlocal (8274.67020s) started
T02 << 1463133183.31825805 libvdwxc nonlocal (8293.31967s) stopped
T02 >> 1463133183.31830907 redistribute (1222.82853s) started
T02 << 1463133185.26486111 redistribute (1224.77508s) stopped
T02 << 1463133185.26643801 van der Waals (12014.61891s) stopped
T02 << 1463133185.67743707 XC 3D grid (12418.80849s) stopped
T02 >> 1463133185.67747903 Poisson (2247.00698s) started
T02 << 1463133190.06929803 Poisson (2251.39880s) stopped
T02 >> 1463133190.06940293 Hartree integrate/restrict (169.97264s) started
T02 << 1463133190.10483408 Hartree integrate/restrict (170.00807s) stopped
T02 >> 1463133190.10489392 Hartree integrate/restrict (170.00811s) started
T02 << 1463133190.43551493 Hartree integrate/restrict (170.33873s) stopped
T02 >> 1463133190.43559790 Atomic (4617.11139s) started
T02 >> 1463133190.43857694 XC Correction (0.01648s) started
T02 << 1463133190.43859601 XC Correction (0.01650s) stopped
T02 << 1463133202.59072804 Atomic (4629.26652s) stopped
T02 >> 1463133202.59086108 Communicate (3638.12694s) started
T02 << 1463133214.20568299 Communicate (3649.74177s) stopped
T02 << 1463133214.20571899 Hamiltonian (23130.51121s) stopped
T02 >> 1463133214.20574403 LCAO eigensolver (37912.25775s) started
T02 >> 1463133214.20575690 Potential matrix (794.92339s) started
T02 << 1463133215.64186502 Potential matrix (796.35950s) stopped
T02 >> 1463133215.64193511 DistributedAtomicCorrection (441.69697s) started
T02 << 1463133216.51233602 DistributedAtomicCorrection (442.56737s) stopped
T02 >> 1463133216.51245308 Distribute overlap matrix (3948.56639s) started
T02 >> 1463133216.51247597 blocked summation (3027.25214s) started
T02 << 1463133223.37328601 blocked summation (3034.11295s) stopped
T02 >> 1463133223.38315797 Scalapack redistribute (915.99124s) started
T02 << 1463133223.89677405 Scalapack redistribute (916.50486s) stopped
T02 << 1463133223.89688110 Distribute overlap matrix (3955.95082s) stopped
T02 >> 1463133223.90073109 Blacs Orbital Layouts (31176.38330s) started
T02 >> 1463133223.90833306 General diagonalize (30999.64074s) started
T02 << 1463133278.31616211 General diagonalize (31054.04857s) stopped
T02 >> 1463133278.31620502 Redistribute coefs (2.70123s) started
T02 << 1463133278.32100701 Redistribute coefs (2.70604s) stopped
T02 >> 1463133278.32104707 Send coefs to domains (169.27339s) started
T02 << 1463133278.61385989 Send coefs to domains (169.56620s) stopped
T02 << 1463133278.61411500 Blacs Orbital Layouts (31231.09668s) stopped
T02 >> 1463133278.61415410 Calculate projections (1548.01724s) started
T02 << 1463133281.48160410 Calculate projections (1550.88469s) stopped
T02 << 1463133281.48195100 LCAO eigensolver (37979.53395s) stopped
T02 << 1463133282.56640291 SCF-cycle (70261.58487s) stopped
T02 >> 1463133287.01102710 Force calculation (9095.44261s) started
T02 >> 1463133287.01105905 LCAO forces (7336.74324s) started
T02 >> 1463133287.01143694 Initial (0.00240s) started
T02 << 1463133287.01144791 Initial (0.00241s) stopped
T02 >> 1463133287.01887798 Get density matrix (3913.29853s) started
T02 << 1463133296.21571302 Get density matrix (3922.49536s) stopped
T02 >> 1463133296.21578002 Potential (1022.18435s) started
T02 << 1463133305.84798694 Potential (1031.81655s) stopped
T02 >> 1463133305.84803796 Get density matrix (3922.49541s) started
T02 << 1463133334.07295990 Get density matrix (3950.72034s) stopped
T02 >> 1463133334.07301593 Prepare TCI loop (283.78610s) started
T02 >> 1463133334.07358909 Get neighbors (229.25637s) started
T02 << 1463133336.11313701 Get neighbors (231.29592s) stopped
T02 >> 1463133336.11365509 broadcast dH (54.40554s) started
T02 << 1463133337.16154408 broadcast dH (55.45343s) stopped
T02 << 1463133337.16158700 Prepare TCI loop (286.87467s) stopped
T02 >> 1463133337.16160989 Not so complicated loop (679.33312s) started
T02 << 1463133343.54080009 Not so complicated loop (685.71231s) stopped
T02 >> 1463133343.66460991 Complicated loop (1421.79524s) started
T02 << 1463133356.95137405 Complicated loop (1435.08200s) stopped
T02 >> 1463133356.96362591 Wait for sum (0.01152s) started
T02 << 1463133356.96371293 Wait for sum (0.01161s) stopped
T02 << 1463133356.96372890 LCAO forces (7406.69591s) stopped
T02 << 1463133375.39338398 Force calculation (9183.82496s) stopped
T02 >> 1463133375.41209888 Initialization (15140.30768s) started
T02 << 1463133375.41228509 Initialization (15140.30786s) stopped
T02 >> 1463133375.41260910 Initialization (15140.30788s) started
T02 << 1463133375.41274810 Initialization (15140.30802s) stopped
T02 >> 1463133375.41288090 Initialization (15140.30803s) started
T02 << 1463133375.41301608 Initialization (15140.30817s) stopped
T02 >> 1463133395.81256008 Initialization (15140.30819s) started
T02 >> 1463133395.81500912 Basic WFS set positions (14.94826s) started
T02 >> 1463133395.81503105 Redistribute (0.04436s) started
T02 << 1463133395.81515694 Redistribute (0.04449s) stopped
T02 << 1463133395.98216605 Basic WFS set positions (15.11541s) stopped
T02 >> 1463133395.98219800 Basis functions set positions (238.79739s) started
T02 << 1463133398.43015695 Basis functions set positions (241.24535s) stopped
T02 >> 1463133398.43427992 TCI: Calculate S, T, P (2241.57786s) started
T02 << 1463133421.97994900 TCI: Calculate S, T, P (2265.12353s) stopped
T02 >> 1463133421.98006201 blocked summation (4240.11438s) started
T02 << 1463133472.02943206 blocked summation (4290.16375s) stopped
T02 >> 1463133472.03850508 Scalapack redistribute (557.99847s) started
T02 << 1463133479.12044501 Scalapack redistribute (565.08041s) stopped
T02 >> 1463133479.12146211 blocked summation (4290.16379s) started
T02 << 1463133480.05623889 blocked summation (4291.09856s) stopped
T02 >> 1463133480.06553006 Scalapack redistribute (565.08044s) started
T02 << 1463133480.43057394 Scalapack redistribute (565.44548s) stopped
T02 >> 1463133480.43247604 Redistribute (0.15797s) started
T02 << 1463133480.43328500 Redistribute (0.15877s) stopped
T02 >> 1463133482.24234390 Redistribute (0.15879s) started
T02 << 1463133482.24292111 Redistribute (0.15937s) stopped
T02 >> 1463133482.25757504 LCAO WFS Initialize (7634.01085s) started
T02 >> 1463133482.25765204 Density initialize from wavefunctions (1525.44496s) started
T02 >> 1463133482.26426005 Calculate density matrix (1046.89369s) started
T02 << 1463133492.18707490 Calculate density matrix (1056.81650s) stopped
T02 >> 1463133492.18713593 Construct density (140.53266s) started
T02 << 1463133493.51723194 Construct density (141.86275s) stopped
T02 >> 1463133493.53124499 Symmetrize density (0.00861s) started
T02 << 1463133493.53130102 Symmetrize density (0.00867s) stopped
T02 << 1463133496.75947809 Density initialize from wavefunctions (1539.94678s) stopped
T02 >> 1463133496.75974798 Hamiltonian (6107.55391s) started
T02 >> 1463133496.75976610 vbar (2.56811s) started
T02 << 1463133496.78065801 vbar (2.58900s) stopped
T02 >> 1463133496.78078103 XC 3D grid (2942.45133s) started
T02 >> 1463133497.27748489 van der Waals (2847.05815s) started
T02 >> 1463133497.38350511 semilocal (578.19100s) started
T02 << 1463133502.86107993 semilocal (583.66857s) stopped
T02 >> 1463133502.92777205 redistribute (282.60896s) started
T02 << 1463133503.80860305 redistribute (283.48979s) stopped
T02 >> 1463133503.80864596 libvdwxc nonlocal (1967.52157s) started
T02 << 1463133522.41459203 libvdwxc nonlocal (1986.12752s) stopped
T02 >> 1463133522.41467309 redistribute (283.48983s) started
T02 << 1463133524.26601195 redistribute (285.34116s) stopped
T02 << 1463133524.26728511 van der Waals (2874.04795s) stopped
T02 << 1463133524.68656301 XC 3D grid (2970.35711s) stopped
T02 >> 1463133524.68660688 Poisson (1076.95262s) started
T02 << 1463133534.27920103 Poisson (1086.54522s) stopped
T02 >> 1463133534.27925611 Hartree integrate/restrict (40.61127s) started
T02 << 1463133534.31730509 Hartree integrate/restrict (40.64932s) stopped
T02 >> 1463133534.31737590 Hartree integrate/restrict (40.64936s) started
T02 << 1463133534.65012193 Hartree integrate/restrict (40.98211s) stopped
T02 >> 1463133534.65021110 Atomic (1159.08135s) started
T02 >> 1463133534.65528989 XC Correction (0.00414s) started
T02 << 1463133534.65531898 XC Correction (0.00417s) stopped
T02 << 1463133547.32794499 Atomic (1171.75908s) stopped
T02 >> 1463133547.32820606 Communicate (885.82681s) started
T02 << 1463133559.33711791 Communicate (897.83572s) stopped
T02 << 1463133559.33715010 Hamiltonian (6170.13131s) stopped
T02 << 1463133559.33716393 LCAO WFS Initialize (7711.09044s) stopped
T02 << 1463133559.35030103 Initialization (15303.84593s) stopped
T02 >> 1463133559.38013101 SCF-cycle (70261.58489s) started
T02 >> 1463133559.38019300 LCAO eigensolver (37979.53397s) started
T02 >> 1463133559.38020706 Potential matrix (796.35954s) started
T02 << 1463133560.81327701 Potential matrix (797.79261s) stopped
T02 >> 1463133560.81338000 DistributedAtomicCorrection (442.56741s) started
T02 << 1463133561.64602804 DistributedAtomicCorrection (443.40005s) stopped
T02 >> 1463133561.64608097 Distribute overlap matrix (3955.95083s) started
T02 >> 1463133561.64613199 blocked summation (3034.11299s) started
T02 << 1463133568.14834404 blocked summation (3040.61520s) stopped
T02 >> 1463133568.15720391 Scalapack redistribute (916.50493s) started
T02 << 1463133569.13950610 Scalapack redistribute (917.48723s) stopped
T02 << 1463133569.13964391 Distribute overlap matrix (3963.44440s) stopped
T02 >> 1463133569.14448404 Blacs Orbital Layouts (31231.09670s) started
T02 >> 1463133569.15288997 General diagonalize (31054.04861s) started
T02 << 1463133625.86394691 General diagonalize (31110.75966s) stopped
T02 >> 1463133625.86399007 Redistribute coefs (2.70607s) started
T02 << 1463133625.86938405 Redistribute coefs (2.71146s) stopped
T02 >> 1463133625.86942291 Send coefs to domains (169.56627s) started
T02 << 1463133626.20105100 Send coefs to domains (169.89790s) stopped
T02 << 1463133626.20157790 Blacs Orbital Layouts (31288.15379s) stopped
T02 >> 1463133626.20160890 Calculate projections (1550.88474s) started
T02 << 1463133629.06293797 Calculate projections (1553.74607s) stopped
T02 << 1463133629.06315207 LCAO eigensolver (38049.21693s) stopped
T02 >> 1463133630.12443089 Density (8463.05921s) started
T02 >> 1463133630.12444592 Pseudo density (6990.34983s) started
T02 >> 1463133630.12702489 Calculate density matrix (6382.67270s) started
T02 << 1463133644.48780894 Calculate density matrix (6397.03349s) stopped
T02 >> 1463133644.48786402 Construct density (598.64728s) started
T02 << 1463133645.81862497 Construct density (599.97804s) stopped
T02 >> 1463133645.83287501 Symmetrize density (0.03686s) started
T02 << 1463133645.83293104 Symmetrize density (0.03692s) stopped
T02 << 1463133645.83491206 Pseudo density (7006.06029s) stopped
T02 >> 1463133645.83496594 Atomic density matrices (1289.94027s) started
T02 << 1463133648.80434489 Atomic density matrices (1292.90965s) stopped
T02 >> 1463133648.80439496 Multipole moments (5.81788s) started
T02 << 1463133648.82164693 Multipole moments (5.83513s) stopped
T02 >> 1463133648.82167101 Normalize (2.85140s) started
T02 << 1463133648.82766700 Normalize (2.85739s) stopped
T02 >> 1463133648.82770991 Mix (174.06298s) started
T02 << 1463133649.18558311 Mix (174.42085s) stopped
T02 << 1463133649.18565989 Density (8482.12044s) stopped
T02 >> 1463133649.18569112 Hamiltonian (23130.51123s) started
T02 >> 1463133649.18570805 vbar (10.82573s) started
T02 << 1463133649.20398903 vbar (10.84401s) stopped
T02 >> 1463133649.20410609 XC 3D grid (12418.80852s) started
T02 >> 1463133649.67722797 van der Waals (12014.61895s) started
T02 >> 1463133649.78011107 semilocal (2417.39735s) started
T02 << 1463133655.21498704 semilocal (2422.83223s) stopped
T02 >> 1463133655.28384995 redistribute (1224.77515s) started
T02 << 1463133656.26540208 redistribute (1225.75670s) stopped
T02 >> 1463133656.26551795 libvdwxc nonlocal (8293.31971s) started
T02 << 1463133674.50805593 libvdwxc nonlocal (8311.56225s) stopped
T02 >> 1463133674.50809693 redistribute (1225.75673s) started
T02 << 1463133676.35075903 redistribute (1227.59939s) stopped
T02 << 1463133676.35227895 van der Waals (12041.29400s) stopped
T02 << 1463133676.77660894 XC 3D grid (12446.38102s) stopped
T02 >> 1463133676.77665210 Poisson (2251.39888s) started
T02 << 1463133681.13727188 Poisson (2255.75950s) stopped
T02 >> 1463133681.13733912 Hartree integrate/restrict (170.33876s) started
T02 << 1463133681.17388892 Hartree integrate/restrict (170.37531s) stopped
T02 >> 1463133681.17395306 Hartree integrate/restrict (170.37535s) started
T02 << 1463133681.50661612 Hartree integrate/restrict (170.70802s) stopped
T02 >> 1463133681.50672293 Atomic (4629.26654s) started
T02 >> 1463133681.50986600 XC Correction (0.01652s) started
T02 << 1463133681.50988507 XC Correction (0.01654s) stopped
T02 << 1463133694.21240401 Atomic (4641.97222s) stopped
T02 >> 1463133694.21253490 Communicate (3649.74179s) started
T02 << 1463133706.50820804 Communicate (3662.03746s) stopped
T02 << 1463133706.50824809 Hamiltonian (23187.83379s) stopped
T02 >> 1463133706.50827289 LCAO eigensolver (38049.21695s) started
T02 >> 1463133706.50828600 Potential matrix (797.79267s) started
T02 << 1463133707.93410110 Potential matrix (799.21849s) stopped
T02 >> 1463133707.93418598 DistributedAtomicCorrection (443.40010s) started
T02 << 1463133708.76967311 DistributedAtomicCorrection (444.23559s) stopped
T02 >> 1463133708.76979303 Distribute overlap matrix (3963.44442s) started
T02 >> 1463133708.76981592 blocked summation (3040.61524s) started
T02 << 1463133715.29263210 blocked summation (3047.13805s) stopped
T02 >> 1463133715.30226493 Scalapack redistribute (917.48731s) started
T02 << 1463133716.29939508 Scalapack redistribute (918.48444s) stopped
T02 << 1463133716.29948807 Distribute overlap matrix (3970.97411s) stopped
T02 >> 1463133716.30384803 Blacs Orbital Layouts (31288.15381s) started
T02 >> 1463133716.31216407 General diagonalize (31110.75970s) started
T02 << 1463133776.14223599 General diagonalize (31170.58977s) stopped
T02 >> 1463133776.14228010 Redistribute coefs (2.71149s) started
T02 << 1463133776.14714408 Redistribute coefs (2.71635s) stopped
T02 >> 1463133776.14718390 Send coefs to domains (169.89794s) started
T02 << 1463133776.27880692 Send coefs to domains (170.02956s) stopped
T02 << 1463133776.27930093 Blacs Orbital Layouts (31348.12926s) stopped
T02 >> 1463133776.27934098 Calculate projections (1553.74612s) started
T02 << 1463133779.13612509 Calculate projections (1556.60291s) stopped
T02 << 1463133779.13646293 LCAO eigensolver (38121.84514s) stopped
T02 >> 1463133780.23201394 Density (8482.12045s) started
T02 >> 1463133780.23202991 Pseudo density (7006.06034s) started
T02 >> 1463133780.23447704 Calculate density matrix (6397.03352s) started
T02 << 1463133794.60365105 Calculate density matrix (6411.40270s) stopped
T02 >> 1463133794.60370803 Construct density (599.97809s) started
T02 << 1463133795.93037200 Construct density (601.30475s) stopped
T02 >> 1463133795.94452190 Symmetrize density (0.03694s) started
T02 << 1463133795.94457793 Symmetrize density (0.03699s) stopped
T02 << 1463133795.94651699 Pseudo density (7021.77482s) stopped
T02 >> 1463133795.94656992 Atomic density matrices (1292.90967s) started
T02 << 1463133798.83550191 Atomic density matrices (1295.79860s) stopped
T02 >> 1463133798.83555102 Multipole moments (5.83515s) started
T02 << 1463133798.85126901 Multipole moments (5.85087s) stopped
T02 >> 1463133798.85129189 Normalize (2.85742s) started
T02 << 1463133798.85715294 Normalize (2.86328s) stopped
T02 >> 1463133798.85719705 Mix (174.42092s) started
T02 << 1463133799.18649411 Mix (174.75022s) stopped
T02 << 1463133799.18656707 Density (8501.07501s) stopped
T02 >> 1463133799.18659902 Hamiltonian (23187.83380s) started
T02 >> 1463133799.18661499 vbar (10.84408s) started
T02 << 1463133799.20901299 vbar (10.86648s) stopped
T02 >> 1463133799.20910907 XC 3D grid (12446.38106s) started
T02 >> 1463133799.70356798 van der Waals (12041.29405s) started
T02 >> 1463133799.80894899 semilocal (2422.83229s) started
T02 << 1463133805.18704700 semilocal (2428.21039s) stopped
T02 >> 1463133805.25766993 redistribute (1227.59945s) started
T02 << 1463133806.25845098 redistribute (1228.60023s) stopped
T02 >> 1463133806.25857091 libvdwxc nonlocal (8311.56228s) started
T02 << 1463133824.53133988 libvdwxc nonlocal (8329.83505s) stopped
T02 >> 1463133824.53141403 redistribute (1228.60027s) started
T02 << 1463133826.49431896 redistribute (1230.56317s) stopped
T02 << 1463133826.49593496 van der Waals (12068.08642s) stopped
T02 << 1463133826.91102600 XC 3D grid (12474.08297s) stopped
T02 >> 1463133826.91106796 Poisson (2255.75955s) started
T02 << 1463133831.28166795 Poisson (2260.13015s) stopped
T02 >> 1463133831.28174996 Hartree integrate/restrict (170.70807s) started
T02 << 1463133831.31853390 Hartree integrate/restrict (170.74486s) stopped
T02 >> 1463133831.31865001 Hartree integrate/restrict (170.74494s) started
T02 << 1463133831.64398408 Hartree integrate/restrict (171.07027s) stopped
T02 >> 1463133831.64410901 Atomic (4641.97225s) started
T02 >> 1463133831.64716101 XC Correction (0.01655s) started
T02 << 1463133831.64718103 XC Correction (0.01657s) stopped
T02 << 1463133844.33248591 Atomic (4654.66062s) stopped
T02 >> 1463133844.33260894 Communicate (3662.03749s) started
T02 << 1463133856.49485803 Communicate (3674.19974s) stopped
T02 << 1463133856.49489903 Hamiltonian (23245.14210s) stopped
T02 >> 1463133856.49492502 LCAO eigensolver (38121.84516s) started
T02 >> 1463133856.49493694 Potential matrix (799.21853s) started
T02 << 1463133857.92758203 Potential matrix (800.65118s) stopped
T02 >> 1463133857.92765808 DistributedAtomicCorrection (444.23562s) started
T02 << 1463133858.75494194 DistributedAtomicCorrection (445.06291s) stopped
T02 >> 1463133858.75506210 Distribute overlap matrix (3970.97412s) started
T02 >> 1463133858.75508499 blocked summation (3047.13808s) started
T02 << 1463133865.40412211 blocked summation (3053.78712s) stopped
T02 >> 1463133865.41423512 Scalapack redistribute (918.48449s) started
T02 << 1463133866.26976395 Scalapack redistribute (919.34002s) stopped
T02 << 1463133866.26988196 Distribute overlap matrix (3978.48894s) stopped
T02 >> 1463133866.27401996 Blacs Orbital Layouts (31348.12928s) started
T02 >> 1463133866.28267503 General diagonalize (31170.58981s) started
T02 << 1463133922.45017791 General diagonalize (31226.75731s) stopped
T02 >> 1463133922.45022106 Redistribute coefs (2.71638s) started
T02 << 1463133922.45522094 Redistribute coefs (2.72138s) stopped
T02 >> 1463133922.45526004 Send coefs to domains (170.02960s) started
T02 << 1463133922.67791104 Send coefs to domains (170.25225s) stopped
T02 << 1463133922.67834902 Blacs Orbital Layouts (31404.53361s) stopped
T02 >> 1463133922.67839098 Calculate projections (1556.60295s) started
T02 << 1463133925.53476501 Calculate projections (1559.45933s) stopped
T02 << 1463133925.53509688 LCAO eigensolver (38190.88533s) stopped
T02 >> 1463133926.63184500 Density (8501.07502s) started
T02 >> 1463133926.63186097 Pseudo density (7021.77486s) started
T02 >> 1463133926.63412905 Calculate density matrix (6411.40273s) started
T02 << 1463133941.02215505 Calculate density matrix (6425.79076s) stopped
T02 >> 1463133941.02224898 Construct density (601.30480s) started
T02 << 1463133942.34429908 Construct density (602.62685s) stopped
T02 >> 1463133942.35835600 Symmetrize density (0.03701s) started
T02 << 1463133942.35841203 Symmetrize density (0.03707s) stopped
T02 << 1463133942.36035395 Pseudo density (7037.50336s) stopped
T02 >> 1463133942.36040807 Atomic density matrices (1295.79863s) started
T02 << 1463133945.29410696 Atomic density matrices (1298.73233s) stopped
T02 >> 1463133945.29415488 Multipole moments (5.85089s) started
T02 << 1463133945.30944896 Multipole moments (5.86618s) stopped
T02 >> 1463133945.30947304 Normalize (2.86332s) started
T02 << 1463133945.31539202 Normalize (2.86923s) stopped
T02 >> 1463133945.31544089 Mix (174.75029s) started
T02 << 1463133945.66250110 Mix (175.09735s) stopped
T02 << 1463133945.66260600 Density (8520.10578s) stopped
T02 >> 1463133945.66264391 Hamiltonian (23245.14211s) started
T02 >> 1463133945.66266489 vbar (10.86653s) started
T02 << 1463133945.68792796 vbar (10.89179s) stopped
T02 >> 1463133945.68804193 XC 3D grid (12474.08301s) started
T02 >> 1463133946.20974588 van der Waals (12068.08646s) started
T02 >> 1463133946.31274509 semilocal (2428.21050s) started
T02 << 1463133951.75823998 semilocal (2433.65599s) stopped
T02 >> 1463133951.82840490 redistribute (1230.56323s) started
T02 << 1463133952.79066396 redistribute (1231.52549s) stopped
T02 >> 1463133952.79077411 libvdwxc nonlocal (8329.83510s) started
T02 << 1463133971.26685596 libvdwxc nonlocal (8348.31118s) stopped
T02 >> 1463133971.26692796 redistribute (1231.52552s) started
T02 << 1463133973.22616196 redistribute (1233.48475s) stopped
T02 << 1463133973.22796893 van der Waals (12095.10468s) stopped
T02 << 1463133973.64822102 XC 3D grid (12502.04318s) stopped
T02 >> 1463133973.64827108 Poisson (2260.13022s) started
T02 << 1463133978.12718296 Poisson (2264.60913s) stopped
T02 >> 1463133978.12729406 Hartree integrate/restrict (171.07033s) started
T02 << 1463133978.16398501 Hartree integrate/restrict (171.10703s) stopped
T02 >> 1463133978.16410995 Hartree integrate/restrict (171.10711s) started
T02 << 1463133978.49802804 Hartree integrate/restrict (171.44103s) stopped
T02 >> 1463133978.49811196 Atomic (4654.66065s) started
T02 >> 1463133978.50101399 XC Correction (0.01658s) started
T02 << 1463133978.50103211 XC Correction (0.01660s) stopped
T02 << 1463133991.13527203 Atomic (4667.29781s) stopped
T02 >> 1463133991.13539791 Communicate (3674.19977s) started
T02 << 1463134003.29035807 Communicate (3686.35473s) stopped
T02 << 1463134003.29039192 Hamiltonian (23302.76986s) stopped
T02 >> 1463134003.29041600 LCAO eigensolver (38190.88535s) started
T02 >> 1463134003.29042912 Potential matrix (800.65122s) started
T02 << 1463134004.71290207 Potential matrix (802.07369s) stopped
T02 >> 1463134004.71297598 DistributedAtomicCorrection (445.06294s) started
T02 << 1463134005.53587008 DistributedAtomicCorrection (445.88584s) stopped
T02 >> 1463134005.53597307 Distribute overlap matrix (3978.48896s) started
T02 >> 1463134005.53599691 blocked summation (3053.78715s) started
T02 << 1463134012.23022890 blocked summation (3060.48138s) stopped
T02 >> 1463134012.24003196 Scalapack redistribute (919.34010s) started
T02 << 1463134013.03737807 Scalapack redistribute (920.13745s) stopped
T02 << 1463134013.03748012 Distribute overlap matrix (3985.99046s) stopped
T02 >> 1463134013.04202604 Blacs Orbital Layouts (31404.53363s) started
T02 >> 1463134013.05031800 General diagonalize (31226.75735s) started
T02 << 1463134071.49433088 General diagonalize (31285.20136s) stopped
T02 >> 1463134071.49437499 Redistribute coefs (2.72141s) started
T02 << 1463134071.49889398 Redistribute coefs (2.72593s) stopped
T02 >> 1463134071.49893308 Send coefs to domains (170.25232s) started
T02 << 1463134071.86866808 Send coefs to domains (170.62205s) stopped
T02 << 1463134071.86899996 Blacs Orbital Layouts (31463.36061s) stopped
T02 >> 1463134071.86904097 Calculate projections (1559.45937s) started
T02 << 1463134074.72470188 Calculate projections (1562.31503s) stopped
T02 << 1463134074.72504210 LCAO eigensolver (38262.31997s) stopped
T02 >> 1463134075.82413697 Density (8520.10579s) started
T02 >> 1463134075.82415199 Pseudo density (7037.50340s) started
T02 >> 1463134075.82650995 Calculate density matrix (6425.79082s) started
T02 << 1463134090.20716190 Calculate density matrix (6440.17147s) stopped
T02 >> 1463134090.20721602 Construct density (602.62691s) started
T02 << 1463134091.52979493 Construct density (603.94949s) stopped
T02 >> 1463134091.54407907 Symmetrize density (0.03708s) started
T02 << 1463134091.54413509 Symmetrize density (0.03714s) stopped
T02 << 1463134091.54606605 Pseudo density (7053.22531s) stopped
T02 >> 1463134091.54612088 Atomic density matrices (1298.73235s) started
T02 << 1463134094.42274308 Atomic density matrices (1301.60898s) stopped
T02 >> 1463134094.42279196 Multipole moments (5.86620s) started
T02 << 1463134094.43847203 Multipole moments (5.88188s) stopped
T02 >> 1463134094.43849611 Normalize (2.86927s) started
T02 << 1463134094.44453311 Normalize (2.87531s) stopped
T02 >> 1463134094.44457889 Mix (175.09745s) started
T02 << 1463134094.84905601 Mix (175.50193s) stopped
T02 << 1463134094.84910893 Density (8539.13077s) stopped
T02 >> 1463134094.84913707 Hamiltonian (23302.76987s) started
T02 >> 1463134094.84915209 vbar (10.89186s) started
T02 << 1463134094.86848688 vbar (10.91120s) stopped
T02 >> 1463134094.86858010 XC 3D grid (12502.04322s) started
T02 >> 1463134095.35855198 van der Waals (12095.10473s) started
T02 >> 1463134095.46294808 semilocal (2433.65604s) started
T02 << 1463134100.87465596 semilocal (2439.06775s) stopped
T02 >> 1463134100.94263005 redistribute (1233.48479s) started
T02 << 1463134101.92673302 redistribute (1234.46890s) stopped
T02 >> 1463134101.92684102 libvdwxc nonlocal (8348.31123s) started
T02 << 1463134120.21758890 libvdwxc nonlocal (8366.60198s) stopped
T02 >> 1463134120.21767306 redistribute (1234.46893s) started
T02 << 1463134122.03784204 redistribute (1236.28910s) stopped
T02 << 1463134122.03922510 van der Waals (12121.78541s) stopped
T02 << 1463134122.45739603 XC 3D grid (12529.63204s) stopped
T02 >> 1463134122.45743608 Poisson (2264.60922s) started
T02 << 1463134126.84757710 Poisson (2268.99936s) stopped
T02 >> 1463134126.84769511 Hartree integrate/restrict (171.44106s) started
T02 << 1463134126.89202499 Hartree integrate/restrict (171.48539s) stopped
T02 >> 1463134126.89207792 Hartree integrate/restrict (171.48543s) started
T02 << 1463134127.22245002 Hartree integrate/restrict (171.81580s) stopped
T02 >> 1463134127.22253895 Atomic (4667.29783s) started
T02 >> 1463134127.22608900 XC Correction (0.01661s) started
T02 << 1463134127.22612309 XC Correction (0.01665s) stopped
T02 << 1463134139.34787893 Atomic (4679.42317s) stopped
T02 >> 1463134139.34802508 Communicate (3686.35475s) started
T02 << 1463134151.77220988 Communicate (3698.77893s) stopped
T02 << 1463134151.77223992 Hamiltonian (23359.69298s) stopped
T02 >> 1463134151.77226496 LCAO eigensolver (38262.31999s) started
T02 >> 1463134151.77230000 Potential matrix (802.07374s) started
T02 << 1463134153.20084691 Potential matrix (803.50228s) stopped
T02 >> 1463134153.20093393 DistributedAtomicCorrection (445.88587s) started
T02 << 1463134154.03732300 DistributedAtomicCorrection (446.72226s) stopped
T02 >> 1463134154.03746295 Distribute overlap matrix (3985.99048s) started
T02 >> 1463134154.03748894 blocked summation (3060.48142s) started
T02 << 1463134160.57697296 blocked summation (3067.02090s) stopped
T02 >> 1463134160.58690810 Scalapack redistribute (920.13751s) started
T02 << 1463134161.52125311 Scalapack redistribute (921.07185s) stopped
T02 << 1463134161.52135706 Distribute overlap matrix (3993.47437s) stopped
T02 >> 1463134161.52577209 Blacs Orbital Layouts (31463.36063s) started
T02 >> 1463134161.53386211 General diagonalize (31285.20140s) started
T02 << 1463134218.71403503 General diagonalize (31342.38157s) stopped
T02 >> 1463134218.71408796 Redistribute coefs (2.72596s) started
T02 << 1463134218.71926808 Redistribute coefs (2.73114s) stopped
T02 >> 1463134218.71931696 Send coefs to domains (170.62209s) started
T02 << 1463134218.85727692 Send coefs to domains (170.76005s) stopped
T02 << 1463134218.85770893 Blacs Orbital Layouts (31520.69256s) stopped
T02 >> 1463134218.85776711 Calculate projections (1562.31509s) started
T02 << 1463134221.71971393 Calculate projections (1565.17704s) stopped
T02 << 1463134221.72008491 LCAO eigensolver (38332.26781s) stopped
T02 << 1463134222.78512502 SCF-cycle (70924.98989s) stopped
T02 >> 1463134227.62225103 Force calculation (9183.82499s) started
T02 >> 1463134227.62229204 LCAO forces (7406.69592s) started
T02 >> 1463134227.62263608 Initial (0.00242s) started
T02 << 1463134227.62264705 Initial (0.00243s) stopped
T02 >> 1463134227.62992001 Get density matrix (3950.72037s) started
T02 << 1463134238.06990099 Get density matrix (3961.16035s) stopped
T02 >> 1463134238.06996393 Potential (1031.81659s) started
T02 << 1463134247.67080307 Potential (1041.41743s) stopped
T02 >> 1463134247.67087007 Get density matrix (3961.16040s) started
T02 << 1463134275.86773491 Get density matrix (3989.35726s) stopped
T02 >> 1463134275.86783099 Prepare TCI loop (286.87468s) started
T02 >> 1463134275.86854100 Get neighbors (231.29597s) started
T02 << 1463134278.29693604 Get neighbors (233.72437s) stopped
T02 >> 1463134278.29728794 broadcast dH (55.45345s) started
T02 << 1463134278.89542389 broadcast dH (56.05159s) stopped
T02 << 1463134278.89547300 Prepare TCI loop (289.90232s) stopped
T02 >> 1463134278.89549494 Not so complicated loop (685.71234s) started
T02 << 1463134285.59187007 Not so complicated loop (692.40872s) stopped
T02 >> 1463134285.74212503 Complicated loop (1435.08204s) started
T02 << 1463134299.63723397 Complicated loop (1448.97715s) stopped
T02 >> 1463134299.64769197 Wait for sum (0.01163s) started
T02 << 1463134299.64778590 Wait for sum (0.01172s) stopped
T02 << 1463134299.64779997 LCAO forces (7478.72143s) stopped
T02 << 1463134316.10756612 Force calculation (9272.31031s) stopped
T02 >> 1463134316.12768292 Initialization (15303.84595s) started
T02 << 1463134316.12789011 Initialization (15303.84616s) stopped
T02 >> 1463134316.12841296 Initialization (15303.84618s) started
T02 << 1463134316.12855601 Initialization (15303.84632s) stopped
T02 >> 1463134316.12869906 Initialization (15303.84633s) started
T02 << 1463134316.12883806 Initialization (15303.84647s) stopped
T02 >> 1463134336.46542311 Initialization (15303.84649s) started
T02 >> 1463134336.53754497 Basic WFS set positions (15.11544s) started
T02 >> 1463134336.53757095 Redistribute (0.04450s) started
T02 << 1463134336.53771091 Redistribute (0.04464s) stopped
T02 << 1463134336.70928001 Basic WFS set positions (15.28717s) stopped
T02 >> 1463134336.70933104 Basis functions set positions (241.24538s) started
T02 << 1463134339.10027194 Basis functions set positions (243.63632s) stopped
T02 >> 1463134339.10603094 TCI: Calculate S, T, P (2265.12357s) started
T02 << 1463134363.01546192 TCI: Calculate S, T, P (2289.03300s) stopped
T02 >> 1463134363.01559806 blocked summation (4291.09860s) started
T02 << 1463134412.88653302 blocked summation (4340.96953s) stopped
T02 >> 1463134412.89562702 Scalapack redistribute (565.44553s) started
T02 << 1463134417.30450702 Scalapack redistribute (569.85441s) stopped
T02 >> 1463134417.30559301 blocked summation (4340.96957s) started
T02 << 1463134418.25602603 blocked summation (4341.92000s) stopped
T02 >> 1463134418.26556611 Scalapack redistribute (569.85449s) started
T02 << 1463134418.67749310 Scalapack redistribute (570.26642s) stopped
T02 >> 1463134418.68006396 Redistribute (0.15939s) started
T02 << 1463134418.68091798 Redistribute (0.16024s) stopped
T02 >> 1463134420.52112007 Redistribute (0.16026s) started
T02 << 1463134420.52181005 Redistribute (0.16095s) stopped
T02 >> 1463134420.54247093 LCAO WFS Initialize (7711.09045s) started
T02 >> 1463134420.54251003 Density initialize from wavefunctions (1539.94683s) started
T02 >> 1463134420.54726505 Calculate density matrix (1056.81654s) started
T02 << 1463134430.42471409 Calculate density matrix (1066.69399s) stopped
T02 >> 1463134430.42481899 Construct density (141.86281s) started
T02 << 1463134431.74798989 Construct density (143.18598s) stopped
T02 >> 1463134431.76197004 Symmetrize density (0.00869s) started
T02 << 1463134431.76203489 Symmetrize density (0.00875s) stopped
T02 << 1463134435.04709697 Density initialize from wavefunctions (1554.45142s) stopped
T02 >> 1463134435.04765201 Hamiltonian (6170.13133s) started
T02 >> 1463134435.04768491 vbar (2.58907s) started
T02 << 1463134435.07175994 vbar (2.61315s) stopped
T02 >> 1463134435.07186294 XC 3D grid (2970.35714s) started
T02 >> 1463134435.57623196 van der Waals (2874.04800s) started
T02 >> 1463134435.68447995 semilocal (583.66862s) started
T02 << 1463134441.13905096 semilocal (589.12319s) stopped
T02 >> 1463134441.20874596 redistribute (285.34120s) started
T02 << 1463134442.10284495 redistribute (286.23530s) stopped
T02 >> 1463134442.10289693 libvdwxc nonlocal (1986.12758s) started
T02 << 1463134461.23296809 libvdwxc nonlocal (2005.25765s) stopped
T02 >> 1463134461.23301697 redistribute (286.23534s) started
T02 << 1463134462.91192007 redistribute (287.91424s) stopped
T02 << 1463134462.91356492 van der Waals (2901.38533s) stopped
T02 << 1463134463.32646298 XC 3D grid (2998.61174s) stopped
T02 >> 1463134463.32651305 Poisson (1086.54525s) started
T02 << 1463134472.77169394 Poisson (1095.99043s) stopped
T02 >> 1463134472.77184510 Hartree integrate/restrict (40.98215s) started
T02 << 1463134472.81193304 Hartree integrate/restrict (41.02224s) stopped
T02 >> 1463134472.81199288 Hartree integrate/restrict (41.02228s) started
T02 << 1463134473.16541910 Hartree integrate/restrict (41.37570s) stopped
T02 >> 1463134473.16550493 Atomic (1171.75911s) started
T02 >> 1463134473.17013311 XC Correction (0.00418s) started
T02 << 1463134473.17016292 XC Correction (0.00421s) stopped
T02 << 1463134485.89411092 Atomic (1184.48771s) stopped
T02 >> 1463134485.89437103 Communicate (897.83574s) started
T02 << 1463134498.02982402 Communicate (909.97119s) stopped
T02 << 1463134498.02985597 Hamiltonian (6233.11353s) stopped
T02 << 1463134498.02986908 LCAO WFS Initialize (7788.57785s) stopped
T02 << 1463134498.04301691 Initialization (15465.42409s) stopped
T02 >> 1463134498.07308793 SCF-cycle (70924.98991s) started
T02 >> 1463134498.07315302 LCAO eigensolver (38332.26783s) started
T02 >> 1463134498.07316709 Potential matrix (803.50233s) started
T02 << 1463134499.49236202 Potential matrix (804.92153s) stopped
T02 >> 1463134499.49246597 DistributedAtomicCorrection (446.72231s) started
T02 << 1463134500.33167601 DistributedAtomicCorrection (447.56152s) stopped
T02 >> 1463134500.33173203 Distribute overlap matrix (3993.47439s) started
T02 >> 1463134500.33178306 blocked summation (3067.02094s) started
T02 << 1463134507.36883807 blocked summation (3074.05799s) stopped
T02 >> 1463134507.37811995 Scalapack redistribute (921.07191s) started
T02 << 1463134507.88157892 Scalapack redistribute (921.57537s) stopped
T02 << 1463134507.88163710 Distribute overlap matrix (4001.02429s) stopped
T02 >> 1463134507.88587308 Blacs Orbital Layouts (31520.69258s) started
T02 >> 1463134507.89417601 General diagonalize (31342.38161s) started
T02 << 1463134562.80557108 General diagonalize (31397.29301s) stopped
T02 >> 1463134562.80562305 Redistribute coefs (2.73118s) started
T02 << 1463134562.81068301 Redistribute coefs (2.73624s) stopped
T02 >> 1463134562.81073308 Send coefs to domains (170.76014s) started
T02 << 1463134562.95356703 Send coefs to domains (170.90297s) stopped
T02 << 1463134562.95415807 Blacs Orbital Layouts (31575.76087s) stopped
T02 >> 1463134562.95419502 Calculate projections (1565.17710s) started
T02 << 1463134565.80410504 Calculate projections (1568.02701s) stopped
T02 << 1463134565.80448008 LCAO eigensolver (38399.99916s) stopped
T02 >> 1463134566.91811395 Density (8539.13078s) started
T02 >> 1463134566.91813111 Pseudo density (7053.22536s) started
T02 >> 1463134566.92108107 Calculate density matrix (6440.17151s) started
T02 << 1463134581.48484397 Calculate density matrix (6454.73527s) stopped
T02 >> 1463134581.48494911 Construct density (603.94954s) started
T02 << 1463134582.81346989 Construct density (605.27806s) stopped
T02 >> 1463134582.82776690 Symmetrize density (0.03716s) started
T02 << 1463134582.82783604 Symmetrize density (0.03723s) stopped
T02 << 1463134582.82975602 Pseudo density (7069.13698s) stopped
T02 >> 1463134582.82982302 Atomic density matrices (1301.60900s) started
T02 << 1463134585.71035910 Atomic density matrices (1304.48954s) stopped
T02 >> 1463134585.71041608 Multipole moments (5.88189s) started
T02 << 1463134585.72600698 Multipole moments (5.89748s) stopped
T02 >> 1463134585.72603202 Normalize (2.87534s) started
T02 << 1463134585.73170304 Normalize (2.88101s) stopped
T02 >> 1463134585.73180509 Mix (175.50198s) started
T02 << 1463134586.06347394 Mix (175.83365s) stopped
T02 << 1463134586.06353807 Density (8558.27621s) stopped
T02 >> 1463134586.06356812 Hamiltonian (23359.69299s) started
T02 >> 1463134586.06358290 vbar (10.91125s) started
T02 << 1463134586.08903909 vbar (10.93671s) stopped
T02 >> 1463134586.08923101 XC 3D grid (12529.63207s) started
T02 >> 1463134586.55215907 van der Waals (12121.78544s) started
T02 >> 1463134586.65914202 semilocal (2439.06780s) started
T02 << 1463134592.13542891 semilocal (2444.54408s) stopped
T02 >> 1463134592.20592999 redistribute (1236.28914s) started
T02 << 1463134593.10094810 redistribute (1237.18416s) stopped
T02 >> 1463134593.10110998 libvdwxc nonlocal (8366.60205s) started
T02 << 1463134611.73519611 libvdwxc nonlocal (8385.23613s) stopped
T02 >> 1463134611.73528004 redistribute (1237.18420s) started
T02 << 1463134613.39792895 redistribute (1238.84684s) stopped
T02 << 1463134613.39956403 van der Waals (12148.63285s) stopped
T02 << 1463134613.81620693 XC 3D grid (12557.35905s) stopped
T02 >> 1463134613.81625891 Poisson (2268.99945s) started
T02 << 1463134619.81707311 Poisson (2275.00026s) stopped
T02 >> 1463134619.81720090 Hartree integrate/restrict (171.81584s) started
T02 << 1463134619.85922194 Hartree integrate/restrict (171.85786s) stopped
T02 >> 1463134619.85930991 Hartree integrate/restrict (171.85792s) started
T02 << 1463134620.18951797 Hartree integrate/restrict (172.18813s) stopped
T02 >> 1463134620.18961692 Atomic (4679.42320s) started
T02 >> 1463134620.19351411 XC Correction (0.01666s) started
T02 << 1463134620.19354391 XC Correction (0.01669s) stopped
T02 << 1463134632.86818790 Atomic (4692.10177s) stopped
T02 >> 1463134632.86834693 Communicate (3698.77895s) started
T02 << 1463134645.09963012 Communicate (3711.01024s) stopped
T02 << 1463134645.09965801 Hamiltonian (23418.72908s) stopped
T02 >> 1463134645.09968400 LCAO eigensolver (38399.99918s) started
T02 >> 1463134645.09969711 Potential matrix (804.92159s) started
T02 << 1463134646.53000498 Potential matrix (806.35190s) stopped
T02 >> 1463134646.53009200 DistributedAtomicCorrection (447.56156s) started
T02 << 1463134647.36434698 DistributedAtomicCorrection (448.39582s) stopped
T02 >> 1463134647.36447501 Distribute overlap matrix (4001.02434s) started
T02 >> 1463134647.36450100 blocked summation (3074.05803s) started
T02 << 1463134654.41309190 blocked summation (3081.10662s) stopped
T02 >> 1463134654.42245793 Scalapack redistribute (921.57541s) started
T02 << 1463134654.89949298 Scalapack redistribute (922.05244s) stopped
T02 << 1463134654.89963388 Distribute overlap matrix (4008.55950s) stopped
T02 >> 1463134654.90372491 Blacs Orbital Layouts (31575.76089s) started
T02 >> 1463134654.91205001 General diagonalize (31397.29305s) started
T02 << 1463134711.01058412 General diagonalize (31453.39158s) stopped
T02 >> 1463134711.01063704 Redistribute coefs (2.73628s) started
T02 << 1463134711.01563597 Redistribute coefs (2.74128s) stopped
T02 >> 1463134711.01569009 Send coefs to domains (170.90306s) started
T02 << 1463134711.18752789 Send coefs to domains (171.07489s) stopped
T02 << 1463134711.18805289 Blacs Orbital Layouts (31632.04521s) stopped
T02 >> 1463134711.18810010 Calculate projections (1568.02707s) started
T02 << 1463134714.03749609 Calculate projections (1570.87646s) stopped
T02 << 1463134714.03787303 LCAO eigensolver (38468.93737s) stopped
T02 >> 1463134715.15476489 Density (8558.27622s) started
T02 >> 1463134715.15478110 Pseudo density (7069.13704s) started
T02 >> 1463134715.15792298 Calculate density matrix (6454.73535s) started
T02 << 1463134729.54302311 Calculate density matrix (6469.12045s) stopped
T02 >> 1463134729.54312396 Construct density (605.27812s) started
T02 << 1463134730.86902905 Construct density (606.60403s) stopped
T02 >> 1463134730.88355494 Symmetrize density (0.03725s) started
T02 << 1463134730.88362503 Symmetrize density (0.03732s) stopped
T02 << 1463134730.88554311 Pseudo density (7084.86780s) stopped
T02 >> 1463134730.88561106 Atomic density matrices (1304.48957s) started
T02 << 1463134733.80414104 Atomic density matrices (1307.40810s) stopped
T02 >> 1463134733.80419588 Multipole moments (5.89750s) started
T02 << 1463134733.81998992 Multipole moments (5.91330s) stopped
T02 >> 1463134733.82001400 Normalize (2.88109s) started
T02 << 1463134733.82577610 Normalize (2.88685s) stopped
T02 >> 1463134733.82585597 Mix (175.83371s) started
T02 << 1463134734.20471001 Mix (176.21257s) stopped
T02 << 1463134734.20476604 Density (8577.32622s) stopped
T02 >> 1463134734.20479393 Hamiltonian (23418.72909s) started
T02 >> 1463134734.20480895 vbar (10.93682s) started
T02 << 1463134734.22866392 vbar (10.96067s) stopped
T02 >> 1463134734.22876596 XC 3D grid (12557.35909s) started
T02 >> 1463134734.71518707 van der Waals (12148.63294s) started
T02 >> 1463134734.82397008 semilocal (2444.54414s) started
T02 << 1463134740.27903509 semilocal (2449.99921s) stopped
T02 >> 1463134740.34416294 redistribute (1238.84693s) started
T02 << 1463134741.25601101 redistribute (1239.75878s) stopped
T02 >> 1463134741.25617409 libvdwxc nonlocal (8385.23619s) started
T02 << 1463134759.80235410 libvdwxc nonlocal (8403.78237s) stopped
T02 >> 1463134759.80240893 redistribute (1239.75882s) started
T02 << 1463134761.43558192 redistribute (1241.39199s) stopped
T02 << 1463134761.43706608 van der Waals (12175.35482s) stopped
T02 << 1463134761.84611201 XC 3D grid (12584.97643s) stopped
T02 >> 1463134761.84615898 Poisson (2275.00036s) started
T02 << 1463134767.77155709 Poisson (2280.92576s) stopped
T02 >> 1463134767.77163792 Hartree integrate/restrict (172.18817s) started
T02 << 1463134767.81434488 Hartree integrate/restrict (172.23088s) stopped
T02 >> 1463134767.81439590 Hartree integrate/restrict (172.23091s) started
T02 << 1463134768.14065599 Hartree integrate/restrict (172.55717s) stopped
T02 >> 1463134768.14074302 Atomic (4692.10179s) started
T02 >> 1463134768.14416409 XC Correction (0.01671s) started
T02 << 1463134768.14419293 XC Correction (0.01674s) stopped
T02 << 1463134780.82110310 Atomic (4704.78215s) stopped
T02 >> 1463134780.82124710 Communicate (3711.01026s) started
T02 << 1463134793.32399511 Communicate (3723.51300s) stopped
T02 << 1463134793.32402110 Hamiltonian (23477.84832s) stopped
T02 >> 1463134793.32404399 LCAO eigensolver (38468.93739s) started
T02 >> 1463134793.32407904 Potential matrix (806.35195s) started
T02 << 1463134794.75697398 Potential matrix (807.78484s) stopped
T02 >> 1463134794.75707793 DistributedAtomicCorrection (448.39586s) started
T02 << 1463134795.57965493 DistributedAtomicCorrection (449.21844s) stopped
T02 >> 1463134795.57975793 Distribute overlap matrix (4008.55952s) started
T02 >> 1463134795.57978296 blocked summation (3081.10666s) started
T02 << 1463134802.79345202 blocked summation (3088.32033s) stopped
T02 >> 1463134802.80289102 Scalapack redistribute (922.05253s) started
T02 << 1463134803.20415902 Scalapack redistribute (922.45380s) stopped
T02 << 1463134803.20427299 Distribute overlap matrix (4016.18403s) stopped
T02 >> 1463134803.20849490 Blacs Orbital Layouts (31632.04523s) started
T02 >> 1463134803.21704292 General diagonalize (31453.39162s) started
T02 << 1463134859.74623799 General diagonalize (31509.92082s) stopped
T02 >> 1463134859.74628997 Redistribute coefs (2.74132s) started
T02 << 1463134859.75141311 Redistribute coefs (2.74644s) stopped
T02 >> 1463134859.75146103 Send coefs to domains (171.07499s) started
T02 << 1463134860.07019901 Send coefs to domains (171.39372s) stopped
T02 << 1463134860.07062197 Blacs Orbital Layouts (31688.90736s) stopped
T02 >> 1463134860.07067108 Calculate projections (1570.87653s) started
T02 << 1463134862.92146206 Calculate projections (1573.72732s) stopped
T02 << 1463134862.92182589 LCAO eigensolver (38538.53517s) stopped
T02 >> 1463134864.03730702 Density (8577.32623s) started
T02 >> 1463134864.03732395 Pseudo density (7084.86785s) started
T02 >> 1463134864.04049397 Calculate density matrix (6469.12052s) started
T02 << 1463134878.36276603 Calculate density matrix (6483.44279s) stopped
T02 >> 1463134878.36285305 Construct density (606.60409s) started
T02 << 1463134879.68983793 Construct density (607.93107s) stopped
T02 >> 1463134879.70405698 Symmetrize density (0.03734s) started
T02 << 1463134879.70412493 Symmetrize density (0.03740s) stopped
T02 << 1463134879.70603395 Pseudo density (7100.53656s) stopped
T02 >> 1463134879.70610404 Atomic density matrices (1307.40813s) started
T02 << 1463134882.63038492 Atomic density matrices (1310.33241s) stopped
T02 >> 1463134882.63044000 Multipole moments (5.91331s) started
T02 << 1463134882.64676404 Multipole moments (5.92964s) stopped
T02 >> 1463134882.64678788 Normalize (2.88690s) started
T02 << 1463134882.65266705 Normalize (2.89278s) stopped
T02 >> 1463134882.65273499 Mix (176.21262s) started
T02 << 1463134883.05512309 Mix (176.61501s) stopped
T02 << 1463134883.05520892 Density (8596.34414s) stopped
T02 >> 1463134883.05524492 Hamiltonian (23477.84833s) started
T02 >> 1463134883.05526304 vbar (10.96073s) started
T02 << 1463134883.07805109 vbar (10.98351s) stopped
T02 >> 1463134883.07816505 XC 3D grid (12584.97647s) started
T02 >> 1463134883.60724807 van der Waals (12175.35488s) started
T02 >> 1463134883.71396208 semilocal (2449.99927s) started
T02 << 1463134889.16712594 semilocal (2455.45244s) stopped
T02 >> 1463134889.23574305 redistribute (1241.39205s) started
T02 << 1463134890.17209792 redistribute (1242.32840s) stopped
T02 >> 1463134890.17226005 libvdwxc nonlocal (8403.78241s) started
T02 << 1463134909.07739091 libvdwxc nonlocal (8422.68754s) stopped
T02 >> 1463134909.07744598 redistribute (1242.32844s) started
T02 << 1463134910.70408607 redistribute (1243.95508s) stopped
T02 << 1463134910.70607400 van der Waals (12202.45371s) stopped
T02 << 1463134911.11579609 XC 3D grid (12613.01410s) stopped
T02 >> 1463134911.11584592 Poisson (2280.92582s) started
T02 << 1463134915.51872993 Poisson (2285.32870s) stopped
T02 >> 1463134915.51880097 Hartree integrate/restrict (172.55720s) started
T02 << 1463134915.56604409 Hartree integrate/restrict (172.60445s) stopped
T02 >> 1463134915.56610489 Hartree integrate/restrict (172.60448s) started
T02 << 1463134915.88872910 Hartree integrate/restrict (172.92711s) stopped
T02 >> 1463134915.88881707 Atomic (4704.78218s) started
T02 >> 1463134915.89235711 XC Correction (0.01675s) started
T02 << 1463134915.89239097 XC Correction (0.01679s) stopped
T02 << 1463134928.26430392 Atomic (4717.15767s) stopped
T02 >> 1463134928.26445293 Communicate (3723.51302s) started
T02 << 1463134941.03755212 Communicate (3736.28612s) stopped
T02 << 1463134941.03758192 Hamiltonian (23535.83067s) stopped
T02 >> 1463134941.03760600 LCAO eigensolver (38538.53519s) started
T02 >> 1463134941.03761911 Potential matrix (807.78490s) started
T02 << 1463134942.46536207 Potential matrix (809.21265s) stopped
T02 >> 1463134942.46544790 DistributedAtomicCorrection (449.21847s) started
T02 << 1463134943.32240391 DistributedAtomicCorrection (450.07543s) stopped
T02 >> 1463134943.32254910 Distribute overlap matrix (4016.18404s) started
T02 >> 1463134943.32257605 blocked summation (3088.32037s) started
T02 << 1463134950.68192601 blocked summation (3095.67972s) stopped
T02 >> 1463134950.69161606 Scalapack redistribute (922.45386s) started
T02 << 1463134950.99053192 Scalapack redistribute (922.75278s) stopped
T02 << 1463134950.99063802 Distribute overlap matrix (4023.85213s) stopped
T02 >> 1463134950.99472594 Blacs Orbital Layouts (31688.90738s) started
T02 >> 1463134951.00307488 General diagonalize (31509.92086s) started
T02 << 1463135006.72223496 General diagonalize (31565.64002s) stopped
T02 >> 1463135006.72228694 Redistribute coefs (2.74648s) started
T02 << 1463135006.72765708 Redistribute coefs (2.75185s) stopped
T02 >> 1463135006.72771311 Send coefs to domains (171.39378s) started
T02 << 1463135007.09144902 Send coefs to domains (171.75751s) stopped
T02 << 1463135007.09195495 Blacs Orbital Layouts (31745.00461s) stopped
T02 >> 1463135007.09199500 Calculate projections (1573.72738s) started
T02 << 1463135009.94486308 Calculate projections (1576.58025s) stopped
T02 << 1463135009.94523096 LCAO eigensolver (38607.44281s) stopped
T02 >> 1463135011.08604407 Density (8596.34415s) started
T02 >> 1463135011.08606100 Pseudo density (7100.53662s) started
T02 >> 1463135011.08905792 Calculate density matrix (6483.44285s) started
T02 << 1463135025.36624599 Calculate density matrix (6497.72003s) stopped
T02 >> 1463135025.36631393 Construct density (607.93114s) started
T02 << 1463135026.70303106 Construct density (609.26786s) stopped
T02 >> 1463135026.71712303 Symmetrize density (0.03742s) started
T02 << 1463135026.71718907 Symmetrize density (0.03749s) stopped
T02 << 1463135026.71906209 Pseudo density (7116.16962s) stopped
T02 >> 1463135026.71912694 Atomic density matrices (1310.33244s) started
T02 << 1463135029.66111302 Atomic density matrices (1313.27442s) stopped
T02 >> 1463135029.66116905 Multipole moments (5.92965s) started
T02 << 1463135029.67689490 Multipole moments (5.94538s) stopped
T02 >> 1463135029.67691898 Normalize (2.89283s) started
T02 << 1463135029.68277693 Normalize (2.89869s) stopped
T02 >> 1463135029.68287301 Mix (176.61509s) started
T02 << 1463135030.13244700 Mix (177.06467s) stopped
T02 << 1463135030.13251591 Density (8615.39062s) stopped
T02 >> 1463135030.13254905 Hamiltonian (23535.83068s) started
T02 >> 1463135030.13256407 vbar (10.98358s) started
T02 << 1463135030.15416789 vbar (11.00518s) stopped
T02 >> 1463135030.15427399 XC 3D grid (12613.01414s) started
T02 >> 1463135030.67567205 van der Waals (12202.45381s) started
T02 >> 1463135030.78137493 semilocal (2455.45250s) started
T02 << 1463135036.16061211 semilocal (2460.83173s) stopped
T02 >> 1463135036.22961998 redistribute (1243.95516s) started
T02 << 1463135037.23186398 redistribute (1244.95740s) stopped
T02 >> 1463135037.23202205 libvdwxc nonlocal (8422.68758s) started
T02 << 1463135055.82094908 libvdwxc nonlocal (8441.27650s) stopped
T02 >> 1463135055.82103395 redistribute (1244.95744s) started
T02 << 1463135057.57252502 redistribute (1246.70893s) stopped
T02 << 1463135057.57356405 van der Waals (12229.35170s) stopped
T02 << 1463135057.99723506 XC 3D grid (12640.85710s) stopped
T02 >> 1463135057.99728107 Poisson (2285.32875s) started
T02 << 1463135062.38391304 Poisson (2289.71539s) stopped
T02 >> 1463135062.38399196 Hartree integrate/restrict (172.92715s) started
T02 << 1463135062.43008709 Hartree integrate/restrict (172.97324s) stopped
T02 >> 1463135062.43022490 Hartree integrate/restrict (172.97335s) started
T02 << 1463135062.75477910 Hartree integrate/restrict (173.29790s) stopped
T02 >> 1463135062.75488806 Atomic (4717.15769s) started
T02 >> 1463135062.75851202 XC Correction (0.01680s) started
T02 << 1463135062.75853491 XC Correction (0.01682s) stopped
T02 << 1463135074.70097089 Atomic (4729.10377s) stopped
T02 >> 1463135074.70111704 Communicate (3736.28614s) started
T02 << 1463135087.69980097 Communicate (3749.28482s) stopped
T02 << 1463135087.69984603 Hamiltonian (23593.39798s) stopped
T02 >> 1463135087.69987297 LCAO eigensolver (38607.44283s) started
T02 >> 1463135087.69988704 Potential matrix (809.21270s) started
T02 << 1463135089.12115097 Potential matrix (810.63396s) stopped
T02 >> 1463135089.12123299 DistributedAtomicCorrection (450.07547s) started
T02 << 1463135090.00427604 DistributedAtomicCorrection (450.95852s) stopped
T02 >> 1463135090.00442600 Distribute overlap matrix (4023.85215s) started
T02 >> 1463135090.00445199 blocked summation (3095.67976s) started
T02 << 1463135097.21519399 blocked summation (3102.89050s) stopped
T02 >> 1463135097.22495294 Scalapack redistribute (922.75284s) started
T02 << 1463135097.51318097 Scalapack redistribute (923.04106s) stopped
T02 << 1463135097.51329494 Distribute overlap matrix (4031.36102s) stopped
T02 >> 1463135097.51809502 Blacs Orbital Layouts (31745.00463s) started
T02 >> 1463135097.52664995 General diagonalize (31565.64007s) started
T02 << 1463135155.85641098 General diagonalize (31623.96983s) stopped
T02 >> 1463135155.85646296 Redistribute coefs (2.75189s) started
T02 << 1463135155.86182404 Redistribute coefs (2.75726s) stopped
T02 >> 1463135155.86187196 Send coefs to domains (171.75756s) started
T02 << 1463135156.24285603 Send coefs to domains (172.13854s) stopped
T02 << 1463135156.24336696 Blacs Orbital Layouts (31803.72991s) stopped
T02 >> 1463135156.24342108 Calculate projections (1576.58031s) started
T02 << 1463135159.09467196 Calculate projections (1579.43156s) stopped
T02 << 1463135159.09486389 LCAO eigensolver (38678.83782s) stopped
T02 << 1463135160.21793795 SCF-cycle (71587.13476s) stopped
T02 >> 1463135164.63248801 Force calculation (9272.31033s) started
T02 >> 1463135164.63252997 LCAO forces (7478.72144s) started
T02 >> 1463135164.63287592 Initial (0.00245s) started
T02 << 1463135164.63288808 Initial (0.00246s) stopped
T02 >> 1463135164.64033508 Get density matrix (3989.35732s) started
T02 << 1463135174.84055901 Get density matrix (3999.55755s) stopped
T02 >> 1463135174.84064198 Potential (1041.41748s) started
T02 << 1463135184.56008601 Potential (1051.13693s) stopped
T02 >> 1463135184.56015611 Get density matrix (3999.55761s) started
T02 << 1463135212.64041805 Get density matrix (4027.63788s) stopped
T02 >> 1463135212.64049792 Prepare TCI loop (289.90234s) started
T02 >> 1463135212.64113498 Get neighbors (233.72443s) started
T02 << 1463135215.05964804 Get neighbors (236.14294s) stopped
T02 >> 1463135215.06004596 broadcast dH (56.05162s) started
T02 << 1463135215.87263989 broadcast dH (56.86421s) stopped
T02 << 1463135215.87269306 Prepare TCI loop (293.13453s) stopped
T02 >> 1463135215.87271404 Not so complicated loop (692.40876s) started
T02 << 1463135222.57445502 Not so complicated loop (699.11050s) stopped
T02 >> 1463135222.72764206 Complicated loop (1448.97720s) started
T02 << 1463135236.58129191 Complicated loop (1462.83085s) stopped
T02 >> 1463135236.59468198 Wait for sum (0.01174s) started
T02 << 1463135236.59477901 Wait for sum (0.01183s) stopped
T02 << 1463135236.59479403 LCAO forces (7550.68371s) stopped
T02 << 1463135252.90756202 Force calculation (9360.58541s) stopped
T02 >> 1463135252.92771697 Initialization (15465.42411s) started
T02 << 1463135252.92791510 Initialization (15465.42431s) stopped
T02 >> 1463135252.92840409 Initialization (15465.42432s) started
T02 << 1463135252.92854691 Initialization (15465.42447s) stopped
T02 >> 1463135252.92869091 Initialization (15465.42448s) started
T02 << 1463135252.92882991 Initialization (15465.42462s) stopped
T02 >> 1463135273.25189900 Initialization (15465.42464s) started
T02 >> 1463135273.39082003 Basic WFS set positions (15.28720s) started
T02 >> 1463135273.39084697 Redistribute (0.04465s) started
T02 << 1463135273.39098191 Redistribute (0.04479s) stopped
T02 << 1463135273.56485891 Basic WFS set positions (15.46124s) stopped
T02 >> 1463135273.56490588 Basis functions set positions (243.63635s) started
T02 << 1463135276.03254390 Basis functions set positions (246.10399s) stopped
T02 >> 1463135276.03686094 TCI: Calculate S, T, P (2289.03303s) started
T02 << 1463135299.14452910 TCI: Calculate S, T, P (2312.14070s) stopped
T02 >> 1463135299.14467192 blocked summation (4341.92004s) started
T02 << 1463135350.44293404 blocked summation (4393.21830s) stopped
T02 >> 1463135350.45232201 Scalapack redistribute (570.26647s) started
T02 << 1463135358.54652500 Scalapack redistribute (578.36068s) stopped
T02 >> 1463135358.54750490 blocked summation (4393.21835s) started
T02 << 1463135359.69630599 blocked summation (4394.36715s) stopped
T02 >> 1463135359.70524907 Scalapack redistribute (578.36075s) started
T02 << 1463135359.98691392 Scalapack redistribute (578.64241s) stopped
T02 >> 1463135359.98944592 Redistribute (0.16097s) started
T02 << 1463135359.99029207 Redistribute (0.16181s) stopped
T02 >> 1463135361.80226994 Redistribute (0.16183s) started
T02 << 1463135361.80297899 Redistribute (0.16254s) stopped
T02 >> 1463135361.82301593 LCAO WFS Initialize (7788.57787s) started
T02 >> 1463135361.82310200 Density initialize from wavefunctions (1554.45151s) started
T02 >> 1463135361.82763505 Calculate density matrix (1066.69407s) started
T02 << 1463135371.77004790 Calculate density matrix (1076.63648s) stopped
T02 >> 1463135371.77012110 Construct density (143.18604s) started
T02 << 1463135373.09474993 Construct density (144.51067s) stopped
T02 >> 1463135373.10929894 Symmetrize density (0.00877s) started
T02 << 1463135373.10936594 Symmetrize density (0.00884s) stopped
T02 << 1463135376.31433201 Density initialize from wavefunctions (1568.94274s) stopped
T02 >> 1463135376.31465292 Hamiltonian (6233.11355s) started
T02 >> 1463135376.31467104 vbar (2.61321s) started
T02 << 1463135376.34680295 vbar (2.64534s) stopped
T02 >> 1463135376.34691596 XC 3D grid (2998.61178s) started
T02 >> 1463135376.79745603 van der Waals (2901.38542s) started
T02 >> 1463135376.90127611 semilocal (589.12327s) started
T02 << 1463135382.34973311 semilocal (594.57173s) stopped
T02 >> 1463135382.41776896 redistribute (287.91433s) started
T02 << 1463135383.32525110 redistribute (288.82181s) stopped
T02 >> 1463135383.32541490 libvdwxc nonlocal (2005.25769s) started
T02 << 1463135401.85258698 libvdwxc nonlocal (2023.78486s) stopped
T02 >> 1463135401.85268307 redistribute (288.82185s) started
T02 << 1463135403.45978189 redistribute (290.42895s) stopped
T02 << 1463135403.46144795 van der Waals (2928.04941s) stopped
T02 << 1463135403.87671995 XC 3D grid (3026.14158s) stopped
T02 >> 1463135403.87677097 Poisson (1095.99055s) started
T02 << 1463135413.47243404 Poisson (1105.58622s) stopped
T02 >> 1463135413.47253394 Hartree integrate/restrict (41.37574s) started
T02 << 1463135413.51319408 Hartree integrate/restrict (41.41640s) stopped
T02 >> 1463135413.51327610 Hartree integrate/restrict (41.41646s) started
T02 << 1463135413.83979011 Hartree integrate/restrict (41.74297s) stopped
T02 >> 1463135413.83987188 Atomic (1184.48774s) started
T02 >> 1463135413.84328294 XC Correction (0.00422s) started
T02 << 1463135413.84329796 XC Correction (0.00424s) stopped
T02 << 1463135426.34236693 Atomic (1196.99023s) stopped
T02 >> 1463135426.34255910 Communicate (909.97122s) started
T02 << 1463135438.08018589 Communicate (921.70884s) stopped
T02 << 1463135438.08021498 Hamiltonian (6294.87911s) stopped
T02 << 1463135438.08022809 LCAO WFS Initialize (7864.83508s) stopped
T02 << 1463135438.09251189 Initialization (15630.26525s) stopped
T02 >> 1463135438.12053108 SCF-cycle (71587.13478s) started
T02 >> 1463135438.12058806 LCAO eigensolver (38678.83784s) started
T02 >> 1463135438.12060094 Potential matrix (810.63400s) started
T02 << 1463135439.55248189 Potential matrix (812.06589s) stopped
T02 >> 1463135439.55255103 DistributedAtomicCorrection (450.95855s) started
T02 << 1463135440.36426806 DistributedAtomicCorrection (451.77027s) stopped
T02 >> 1463135440.36431289 Distribute overlap matrix (4031.36103s) started
T02 >> 1463135440.36435795 blocked summation (3102.89054s) started
T02 << 1463135446.82908297 blocked summation (3109.35526s) stopped
T02 >> 1463135446.83850002 Scalapack redistribute (923.04113s) started
T02 << 1463135447.89268589 Scalapack redistribute (924.09532s) stopped
T02 << 1463135447.89277506 Distribute overlap matrix (4038.88949s) stopped
T02 >> 1463135447.89762592 Blacs Orbital Layouts (31803.72993s) started
T02 >> 1463135447.90535808 General diagonalize (31623.96987s) started
T02 << 1463135503.55291295 General diagonalize (31679.61742s) stopped
T02 >> 1463135503.55295706 Redistribute coefs (2.75729s) started
T02 << 1463135503.55794096 Redistribute coefs (2.76227s) stopped
T02 >> 1463135503.55798006 Send coefs to domains (172.13859s) started
T02 << 1463135504.09519196 Send coefs to domains (172.67580s) stopped
T02 << 1463135504.09539199 Blacs Orbital Layouts (31859.92769s) stopped
T02 >> 1463135504.09542394 Calculate projections (1579.43162s) started
T02 << 1463135506.96716809 Calculate projections (1582.30337s) stopped
T02 << 1463135506.96750093 LCAO eigensolver (38747.68476s) stopped
T02 >> 1463135508.05409598 Density (8615.39064s) started
T02 >> 1463135508.05411005 Pseudo density (7116.16967s) started
T02 >> 1463135508.05654502 Calculate density matrix (6497.72008s) started
T02 << 1463135522.43568707 Calculate density matrix (6512.09922s) stopped
T02 >> 1463135522.43574905 Construct density (609.26791s) started
T02 << 1463135523.76794004 Construct density (610.60011s) stopped
T02 >> 1463135523.78468490 Symmetrize density (0.03751s) started
T02 << 1463135523.78474212 Symmetrize density (0.03756s) stopped
T02 << 1463135523.78704000 Pseudo density (7131.90260s) stopped
T02 >> 1463135523.78709602 Atomic density matrices (1313.27445s) started
T02 << 1463135526.70017695 Atomic density matrices (1316.18753s) stopped
T02 >> 1463135526.70022511 Multipole moments (5.94539s) started
T02 << 1463135526.71729302 Multipole moments (5.96246s) stopped
T02 >> 1463135526.71731710 Normalize (2.89876s) started
T02 << 1463135526.72367406 Normalize (2.90512s) stopped
T02 >> 1463135526.72371292 Mix (177.06473s) started
T02 << 1463135527.09485102 Mix (177.43587s) stopped
T02 << 1463135527.09491110 Density (8634.43145s) stopped
T02 >> 1463135527.09493899 Hamiltonian (23593.39799s) started
T02 >> 1463135527.09495401 vbar (11.00524s) started
T02 << 1463135527.11729002 vbar (11.02758s) stopped
T02 >> 1463135527.11745811 XC 3D grid (12640.85714s) started
T02 >> 1463135527.57809711 van der Waals (12229.35172s) started
T02 >> 1463135527.68615603 semilocal (2460.83183s) started
T02 << 1463135533.02436996 semilocal (2466.17004s) stopped
T02 >> 1463135533.09600496 redistribute (1246.70897s) started
T02 << 1463135534.14327312 redistribute (1247.75624s) stopped
T02 >> 1463135534.14331508 libvdwxc nonlocal (8441.27656s) started
T02 << 1463135552.64195991 libvdwxc nonlocal (8459.77521s) stopped
T02 >> 1463135552.64203191 redistribute (1247.75627s) started
T02 << 1463135554.60034490 redistribute (1249.71459s) stopped
T02 << 1463135554.60162091 van der Waals (12256.37525s) stopped
T02 << 1463135555.02016902 XC 3D grid (12668.75985s) stopped
T02 >> 1463135555.02022696 Poisson (2289.71544s) started
T02 << 1463135559.42526388 Poisson (2294.12048s) stopped
T02 >> 1463135559.42533398 Hartree integrate/restrict (173.29796s) started
T02 << 1463135559.46143293 Hartree integrate/restrict (173.33406s) stopped
T02 >> 1463135559.46151400 Hartree integrate/restrict (173.33410s) started
T02 << 1463135559.79361105 Hartree integrate/restrict (173.66620s) stopped
T02 >> 1463135559.79369593 Atomic (4729.10380s) started
T02 >> 1463135559.79659891 XC Correction (0.01683s) started
T02 << 1463135559.79661608 XC Correction (0.01685s) stopped
T02 << 1463135572.30851293 Atomic (4741.61862s) stopped
T02 >> 1463135572.30865002 Communicate (3749.28486s) started
T02 << 1463135583.95653105 Communicate (3760.93274s) stopped
T02 << 1463135583.95656800 Hamiltonian (23650.25962s) stopped
T02 >> 1463135583.95659208 LCAO eigensolver (38747.68477s) started
T02 >> 1463135583.95660496 Potential matrix (812.06592s) started
T02 << 1463135585.37842607 Potential matrix (813.48775s) stopped
T02 >> 1463135585.37849402 DistributedAtomicCorrection (451.77031s) started
T02 << 1463135586.19792295 DistributedAtomicCorrection (452.58974s) stopped
T02 >> 1463135586.19803810 Distribute overlap matrix (4038.88950s) started
T02 >> 1463135586.19806290 blocked summation (3109.35529s) started
T02 << 1463135592.70043111 blocked summation (3115.85766s) stopped
T02 >> 1463135592.71041393 Scalapack redistribute (924.09537s) started
T02 << 1463135593.77138591 Scalapack redistribute (925.15634s) stopped
T02 << 1463135593.77147102 Distribute overlap matrix (4046.46294s) stopped
T02 >> 1463135593.77606392 Blacs Orbital Layouts (31859.92771s) started
T02 >> 1463135593.78380299 General diagonalize (31679.61746s) started
T02 << 1463135650.50798702 General diagonalize (31736.34164s) stopped
T02 >> 1463135650.50803089 Redistribute coefs (2.76230s) started
T02 << 1463135650.51302004 Redistribute coefs (2.76729s) stopped
T02 >> 1463135650.51306009 Send coefs to domains (172.67584s) started
T02 << 1463135650.66701198 Send coefs to domains (172.82979s) stopped
T02 << 1463135650.66724205 Blacs Orbital Layouts (31916.81889s) stopped
T02 >> 1463135650.66728806 Calculate projections (1582.30341s) started
T02 << 1463135653.54252911 Calculate projections (1585.17865s) stopped
T02 << 1463135653.54288101 LCAO eigensolver (38817.27106s) stopped
T02 >> 1463135654.62498093 Density (8634.43147s) started
T02 >> 1463135654.62499499 Pseudo density (7131.90264s) started
T02 >> 1463135654.62723804 Calculate density matrix (6512.09926s) started
T02 << 1463135669.09918809 Calculate density matrix (6526.57121s) stopped
T02 >> 1463135669.09925795 Construct density (610.60015s) started
T02 << 1463135670.43177795 Construct density (611.93267s) stopped
T02 >> 1463135670.44881797 Symmetrize density (0.03758s) started
T02 << 1463135670.44887400 Symmetrize density (0.03764s) stopped
T02 << 1463135670.45117593 Pseudo density (7147.72883s) stopped
T02 >> 1463135670.45123005 Atomic density matrices (1316.18756s) started
T02 << 1463135673.43225789 Atomic density matrices (1319.16859s) stopped
T02 >> 1463135673.43230796 Multipole moments (5.96248s) started
T02 << 1463135673.44797111 Multipole moments (5.97814s) stopped
T02 >> 1463135673.44799495 Normalize (2.90515s) started
T02 << 1463135673.45409489 Normalize (2.91125s) stopped
T02 >> 1463135673.45413303 Mix (177.43593s) started
T02 << 1463135673.81035590 Mix (177.79215s) stopped
T02 << 1463135673.81041408 Density (8653.61690s) stopped
T02 >> 1463135673.81044102 Hamiltonian (23650.25963s) started
T02 >> 1463135673.81045604 vbar (11.02767s) started
T02 << 1463135673.82839394 vbar (11.04561s) stopped
T02 >> 1463135673.82848310 XC 3D grid (12668.75990s) started
T02 >> 1463135674.32022905 van der Waals (12256.37528s) started
T02 >> 1463135674.42857003 semilocal (2466.17012s) started
T02 << 1463135679.81305194 semilocal (2471.55460s) stopped
T02 >> 1463135679.88124609 redistribute (1249.71462s) started
T02 << 1463135680.87317491 redistribute (1250.70655s) stopped
T02 >> 1463135680.87329292 libvdwxc nonlocal (8459.77526s) started
T02 << 1463135699.18458295 libvdwxc nonlocal (8478.08655s) stopped
T02 >> 1463135699.18464994 redistribute (1250.70659s) started
T02 << 1463135700.97158098 redistribute (1252.49352s) stopped
T02 << 1463135700.97333002 van der Waals (12283.02838s) stopped
T02 << 1463135701.39097500 XC 3D grid (12696.32239s) stopped
T02 >> 1463135701.39101696 Poisson (2294.12053s) started
T02 << 1463135705.72190690 Poisson (2298.45142s) stopped
T02 >> 1463135705.72197294 Hartree integrate/restrict (173.66624s) started
T02 << 1463135705.75851703 Hartree integrate/restrict (173.70278s) stopped
T02 >> 1463135705.75863290 Hartree integrate/restrict (173.70286s) started
T02 << 1463135706.09775996 Hartree integrate/restrict (174.04199s) stopped
T02 >> 1463135706.09783506 Atomic (4741.61865s) started
T02 >> 1463135706.10056400 XC Correction (0.01687s) started
T02 << 1463135706.10058188 XC Correction (0.01688s) stopped
T02 << 1463135718.57055902 Atomic (4754.09137s) stopped
T02 >> 1463135718.57068896 Communicate (3760.93276s) started
T02 << 1463135730.35019207 Communicate (3772.71226s) stopped
T02 << 1463135730.35023093 Hamiltonian (23706.79942s) stopped
T02 >> 1463135730.35025597 LCAO eigensolver (38817.27108s) started
T02 >> 1463135730.35026789 Potential matrix (813.48778s) started
T02 << 1463135731.77904606 Potential matrix (814.91656s) stopped
T02 >> 1463135731.77911592 DistributedAtomicCorrection (452.58978s) started
T02 << 1463135732.61128807 DistributedAtomicCorrection (453.42195s) stopped
T02 >> 1463135732.61140108 Distribute overlap matrix (4046.46295s) started
T02 >> 1463135732.61142492 blocked summation (3115.85769s) started
T02 << 1463135739.07563496 blocked summation (3122.32190s) stopped
T02 >> 1463135739.08520198 Scalapack redistribute (925.15640s) started
T02 << 1463135740.15729809 Scalapack redistribute (926.22849s) stopped
T02 << 1463135740.15739012 Distribute overlap matrix (4054.00894s) stopped
T02 >> 1463135740.16162109 Blacs Orbital Layouts (31916.81891s) started
T02 >> 1463135740.16953802 General diagonalize (31736.34168s) started
T02 << 1463135795.79823899 General diagonalize (31791.97038s) stopped
T02 >> 1463135795.79829001 Redistribute coefs (2.76732s) started
T02 << 1463135795.80386400 Redistribute coefs (2.77290s) stopped
T02 >> 1463135795.80391312 Send coefs to domains (172.82982s) started
T02 << 1463135796.21552300 Send coefs to domains (173.24143s) stopped
T02 << 1463135796.21579695 Blacs Orbital Layouts (31972.87308s) stopped
T02 >> 1463135796.21584296 Calculate projections (1585.17870s) started
T02 << 1463135799.07646489 Calculate projections (1588.03933s) stopped
T02 << 1463135799.07690501 LCAO eigensolver (38885.99773s) stopped
T02 >> 1463135800.16977692 Density (8653.61691s) started
T02 >> 1463135800.16979289 Pseudo density (7147.72887s) started
T02 >> 1463135800.17205000 Calculate density matrix (6526.57127s) started
T02 << 1463135814.44203401 Calculate density matrix (6540.84125s) stopped
T02 >> 1463135814.44211602 Construct density (611.93272s) started
T02 << 1463135815.76976204 Construct density (613.26037s) stopped
T02 >> 1463135815.78457689 Symmetrize density (0.03765s) started
T02 << 1463135815.78465009 Symmetrize density (0.03773s) stopped
T02 << 1463135815.78662992 Pseudo density (7163.34571s) stopped
T02 >> 1463135815.78670001 Atomic density matrices (1319.16861s) started
T02 << 1463135818.71896410 Atomic density matrices (1322.10088s) stopped
T02 >> 1463135818.71901894 Multipole moments (5.97816s) started
T02 << 1463135818.73478699 Multipole moments (5.99393s) stopped
T02 >> 1463135818.73481107 Normalize (2.91127s) started
T02 << 1463135818.74057007 Normalize (2.91703s) stopped
T02 >> 1463135818.74065804 Mix (177.79221s) started
T02 << 1463135819.16845012 Mix (178.22000s) stopped
T02 << 1463135819.16850901 Density (8672.61565s) stopped
T02 >> 1463135819.16853809 Hamiltonian (23706.79944s) started
T02 >> 1463135819.16855311 vbar (11.04566s) started
T02 << 1463135819.18745303 vbar (11.06456s) stopped
T02 >> 1463135819.18755889 XC 3D grid (12696.32242s) started
T02 >> 1463135819.71259689 van der Waals (12283.02847s) started
T02 >> 1463135819.81706095 semilocal (2471.55470s) started
T02 << 1463135825.28304291 semilocal (2477.02068s) stopped
T02 >> 1463135825.35004497 redistribute (1252.49357s) started
T02 << 1463135826.26160407 redistribute (1253.40513s) stopped
T02 >> 1463135826.26177096 libvdwxc nonlocal (8478.08660s) started
T02 << 1463135844.96235490 libvdwxc nonlocal (8496.78719s) stopped
T02 >> 1463135844.96240997 redistribute (1253.40517s) started
T02 << 1463135846.53881407 redistribute (1254.98157s) stopped
T02 << 1463135846.53994989 van der Waals (12309.85582s) stopped
T02 << 1463135846.96335101 XC 3D grid (12724.09821s) stopped
T02 >> 1463135846.96340108 Poisson (2298.45147s) started
T02 << 1463135851.33777690 Poisson (2302.82584s) stopped
T02 >> 1463135851.33786702 Hartree integrate/restrict (174.04202s) started
T02 << 1463135851.37727594 Hartree integrate/restrict (174.08143s) stopped
T02 >> 1463135851.37732697 Hartree integrate/restrict (174.08146s) started
T02 << 1463135851.69594598 Hartree integrate/restrict (174.40008s) stopped
T02 >> 1463135851.69606400 Atomic (4754.09140s) started
T02 >> 1463135851.70061588 XC Correction (0.01690s) started
T02 << 1463135851.70066404 XC Correction (0.01695s) stopped
T02 << 1463135864.13683891 Atomic (4766.53217s) stopped
T02 >> 1463135864.13699007 Communicate (3772.71229s) started
T02 << 1463135876.09403491 Communicate (3784.66934s) stopped
T02 << 1463135876.09407806 Hamiltonian (23763.72498s) stopped
T02 >> 1463135876.09410596 LCAO eigensolver (38885.99775s) started
T02 >> 1463135876.09412003 Potential matrix (814.91660s) started
T02 << 1463135877.52441502 Potential matrix (816.34690s) stopped
T02 >> 1463135877.52450109 DistributedAtomicCorrection (453.42198s) started
T02 << 1463135878.37704897 DistributedAtomicCorrection (454.27453s) stopped
T02 >> 1463135878.37720108 Distribute overlap matrix (4054.00895s) started
T02 >> 1463135878.37722707 blocked summation (3122.32194s) started
T02 << 1463135884.95839000 blocked summation (3128.90310s) stopped
T02 >> 1463135884.96740103 Scalapack redistribute (926.22855s) started
T02 << 1463135885.92891502 Scalapack redistribute (927.19006s) stopped
T02 << 1463135885.92901611 Distribute overlap matrix (4061.56077s) stopped
T02 >> 1463135885.93331599 Blacs Orbital Layouts (31972.87311s) started
T02 >> 1463135885.94112110 General diagonalize (31791.97042s) started
T02 << 1463135943.11293697 General diagonalize (31849.14224s) stopped
T02 >> 1463135943.11298895 Redistribute coefs (2.77293s) started
T02 << 1463135943.11818004 Redistribute coefs (2.77813s) stopped
T02 >> 1463135943.11822796 Send coefs to domains (173.24148s) started
T02 << 1463135943.41917109 Send coefs to domains (173.54243s) stopped
T02 << 1463135943.41942501 Blacs Orbital Layouts (32030.35922s) stopped
T02 >> 1463135943.41947794 Calculate projections (1588.03938s) started
T02 << 1463135946.28128695 Calculate projections (1590.90119s) stopped
T02 << 1463135946.28149605 LCAO eigensolver (38956.18514s) stopped
T02 >> 1463135947.37698102 Density (8672.61566s) started
T02 >> 1463135947.37699795 Pseudo density (7163.34576s) started
T02 >> 1463135947.37908506 Calculate density matrix (6540.84131s) started
T02 << 1463135961.76662707 Calculate density matrix (6555.22886s) stopped
T02 >> 1463135961.76670694 Construct density (613.26043s) started
T02 << 1463135963.09181094 Construct density (614.58554s) stopped
T02 >> 1463135963.10589695 Symmetrize density (0.03775s) started
T02 << 1463135963.10596704 Symmetrize density (0.03782s) stopped
T02 << 1463135963.10794711 Pseudo density (7179.07671s) stopped
T02 >> 1463135963.10801411 Atomic density matrices (1322.10091s) started
T02 << 1463135965.96956801 Atomic density matrices (1324.96246s) stopped
T02 >> 1463135965.96962309 Multipole moments (5.99394s) started
T02 << 1463135965.98628998 Multipole moments (6.01061s) stopped
T02 >> 1463135965.98631406 Normalize (2.91709s) started
T02 << 1463135965.99215198 Normalize (2.92293s) stopped
T02 >> 1463135965.99220800 Mix (178.22006s) started
T02 << 1463135966.42362309 Mix (178.65148s) stopped
T02 << 1463135966.42370796 Density (8691.66239s) stopped
T02 >> 1463135966.42374396 Hamiltonian (23763.72499s) started
T02 >> 1463135966.42376089 vbar (11.06462s) started
T02 << 1463135966.44653606 vbar (11.08740s) stopped
T02 >> 1463135966.44666409 XC 3D grid (12724.09825s) started
T02 >> 1463135966.96321607 van der Waals (12309.85587s) started
T02 >> 1463135967.06706595 semilocal (2477.02078s) started
T02 << 1463135972.55477810 semilocal (2482.50849s) stopped
T02 >> 1463135972.62530208 redistribute (1254.98164s) started
T02 << 1463135973.53306794 redistribute (1255.88941s) stopped
T02 >> 1463135973.53325701 libvdwxc nonlocal (8496.78722s) started
T02 << 1463135992.37625694 libvdwxc nonlocal (8515.63022s) stopped
T02 >> 1463135992.37633491 redistribute (1255.88946s) started
T02 << 1463135994.06064391 redistribute (1257.57377s) stopped
T02 << 1463135994.06170702 van der Waals (12336.95436s) stopped
T02 << 1463135994.48604107 XC 3D grid (12752.13763s) stopped
T02 >> 1463135994.48609710 Poisson (2302.82591s) started
T02 << 1463135998.91635108 Poisson (2307.25616s) stopped
T02 >> 1463135998.91644001 Hartree integrate/restrict (174.40014s) started
T02 << 1463135998.96908402 Hartree integrate/restrict (174.45279s) stopped
T02 >> 1463135998.96919990 Hartree integrate/restrict (174.45286s) started
T02 << 1463135999.29487491 Hartree integrate/restrict (174.77853s) stopped
T02 >> 1463135999.29496193 Atomic (4766.53220s) started
T02 >> 1463135999.29849505 XC Correction (0.01696s) started
T02 << 1463135999.29852605 XC Correction (0.01699s) stopped
T02 << 1463136011.22388411 Atomic (4778.46113s) stopped
T02 >> 1463136011.22402906 Communicate (3784.66936s) started
T02 << 1463136023.45363903 Communicate (3796.89897s) stopped
T02 << 1463136023.45368695 Hamiltonian (23820.75493s) stopped
T02 >> 1463136023.45371509 LCAO eigensolver (38956.18516s) started
T02 >> 1463136023.45372891 Potential matrix (816.34695s) started
T02 << 1463136024.88033509 Potential matrix (817.77355s) stopped
T02 >> 1463136024.88043499 DistributedAtomicCorrection (454.27458s) started
T02 << 1463136025.71459699 DistributedAtomicCorrection (455.10874s) stopped
T02 >> 1463136025.71474791 Distribute overlap matrix (4061.56078s) started
T02 >> 1463136025.71477509 blocked summation (3128.90314s) started
T02 << 1463136032.27804589 blocked summation (3135.46641s) stopped
T02 >> 1463136032.28703189 Scalapack redistribute (927.19012s) started
T02 << 1463136033.21375299 Scalapack redistribute (928.11684s) stopped
T02 << 1463136033.21387506 Distribute overlap matrix (4069.05991s) stopped
T02 >> 1463136033.21795392 Blacs Orbital Layouts (32030.35924s) started
T02 >> 1463136033.22566104 General diagonalize (31849.14228s) started
T02 << 1463136088.69349599 General diagonalize (31904.61011s) stopped
T02 >> 1463136088.69354796 Redistribute coefs (2.77816s) started
T02 << 1463136088.69882011 Redistribute coefs (2.78344s) stopped
T02 >> 1463136088.69887304 Send coefs to domains (173.54248s) started
T02 << 1463136088.85582805 Send coefs to domains (173.69943s) stopped
T02 << 1463136088.85607100 Blacs Orbital Layouts (32085.99735s) stopped
T02 >> 1463136088.85611796 Calculate projections (1590.90125s) started
T02 << 1463136091.71298599 Calculate projections (1593.75812s) stopped
T02 << 1463136091.71318007 LCAO eigensolver (39024.44463s) stopped
T02 << 1463136092.81193399 SCF-cycle (72241.82618s) stopped
T02 >> 1463136097.40041995 Force calculation (9360.58544s) started
T02 >> 1463136097.40046096 LCAO forces (7550.68372s) started
T02 >> 1463136097.40081501 Initial (0.00247s) started
T02 << 1463136097.40082693 Initial (0.00248s) stopped
T02 >> 1463136097.40817904 Get density matrix (4027.63792s) started
T02 << 1463136106.60012197 Get density matrix (4036.82987s) stopped
T02 >> 1463136106.60019803 Potential (1051.13698s) started
T02 << 1463136116.25820708 Potential (1060.79499s) stopped
T02 >> 1463136116.25828195 Get density matrix (4036.82993s) started
T02 << 1463136144.39234900 Get density matrix (4064.96399s) stopped
T02 >> 1463136144.39254093 Prepare TCI loop (293.13454s) started
T02 >> 1463136144.39304805 Get neighbors (236.14300s) started
T02 << 1463136146.80805612 Get neighbors (238.55801s) stopped
T02 >> 1463136146.80835700 broadcast dH (56.86425s) started
T02 << 1463136147.59633803 broadcast dH (57.65223s) stopped
T02 << 1463136147.59638810 Prepare TCI loop (296.33839s) stopped
T02 >> 1463136147.59640789 Not so complicated loop (699.11055s) started
T02 << 1463136154.28830194 Not so complicated loop (705.80244s) stopped
T02 >> 1463136154.44358993 Complicated loop (1462.83089s) started
T02 << 1463136168.24129701 Complicated loop (1476.62860s) stopped
T02 >> 1463136168.25420189 Wait for sum (0.01185s) started
T02 << 1463136168.25429797 Wait for sum (0.01195s) stopped
T02 << 1463136168.25431204 LCAO forces (7621.53757s) stopped
T02 << 1463136184.60015011 Force calculation (9447.78517s) stopped
T02 >> 1463136184.62009406 Initialization (15630.26527s) started
T02 << 1463136184.62028790 Initialization (15630.26546s) stopped
T02 >> 1463136184.62055612 Initialization (15630.26548s) started
T02 << 1463136184.62069607 Initialization (15630.26562s) stopped
T02 >> 1463136184.62082911 Initialization (15630.26564s) started
T02 << 1463136184.62096000 Initialization (15630.26577s) stopped
T02 >> 1463136204.94895291 Initialization (15630.26579s) started
T02 >> 1463136205.19533896 Basic WFS set positions (15.46127s) started
T02 >> 1463136205.19536591 Redistribute (0.04480s) started
T02 << 1463136205.19550300 Redistribute (0.04494s) stopped
T02 << 1463136205.37019801 Basic WFS set positions (15.63613s) stopped
T02 >> 1463136205.37024808 Basis functions set positions (246.10402s) started
T02 << 1463136207.81288791 Basis functions set positions (248.54666s) stopped
T02 >> 1463136207.81767988 TCI: Calculate S, T, P (2312.14074s) started
T02 << 1463136231.36860704 TCI: Calculate S, T, P (2335.69167s) stopped
T02 >> 1463136231.36873388 blocked summation (4394.36719s) started
T02 << 1463136283.29822493 blocked summation (4446.29668s) stopped
T02 >> 1463136283.30739808 Scalapack redistribute (578.64246s) started
T02 << 1463136286.06270695 Scalapack redistribute (581.39776s) stopped
T02 >> 1463136286.06374502 blocked summation (4446.29672s) started
T02 << 1463136287.02907491 blocked summation (4447.26205s) stopped
T02 >> 1463136287.03867102 Scalapack redistribute (581.39784s) started
T02 << 1463136287.32991791 Scalapack redistribute (581.68909s) stopped
T02 >> 1463136287.33224392 Redistribute (0.16256s) started
T02 << 1463136287.33308911 Redistribute (0.16340s) stopped
T02 >> 1463136289.26886201 Redistribute (0.16342s) started
T02 << 1463136289.26960802 Redistribute (0.16417s) stopped
T02 >> 1463136289.28705502 LCAO WFS Initialize (7864.83510s) started
T02 >> 1463136289.28711009 Density initialize from wavefunctions (1568.94279s) started
T02 >> 1463136289.29136896 Calculate density matrix (1076.63653s) started
T02 << 1463136299.20099998 Calculate density matrix (1086.54616s) stopped
T02 >> 1463136299.20109296 Construct density (144.51073s) started
T02 << 1463136300.52674294 Construct density (145.83638s) stopped
T02 >> 1463136300.54087400 Symmetrize density (0.00886s) started
T02 << 1463136300.54094195 Symmetrize density (0.00893s) stopped
T02 << 1463136303.75298095 Density initialize from wavefunctions (1583.40866s) stopped
T02 >> 1463136303.75328588 Hamiltonian (6294.87912s) started
T02 >> 1463136303.75330400 vbar (2.64540s) started
T02 << 1463136303.79187012 vbar (2.68397s) stopped
T02 >> 1463136303.79201293 XC 3D grid (3026.14162s) started
T02 >> 1463136304.24012303 van der Waals (2928.04950s) started
T02 >> 1463136304.34580398 semilocal (594.57179s) started
T02 << 1463136309.80873203 semilocal (600.03472s) stopped
T02 >> 1463136309.87882590 redistribute (290.42901s) started
T02 << 1463136310.79111290 redistribute (291.34129s) stopped
T02 >> 1463136310.79116392 libvdwxc nonlocal (2023.78494s) started
T02 << 1463136330.01759505 libvdwxc nonlocal (2043.01137s) stopped
T02 >> 1463136330.01768589 redistribute (291.34133s) started
T02 << 1463136331.58066297 redistribute (292.90431s) stopped
T02 << 1463136331.58246112 van der Waals (2955.39184s) stopped
T02 << 1463136331.99992490 XC 3D grid (3054.34954s) stopped
T02 >> 1463136331.99998212 Poisson (1105.58629s) started
T02 << 1463136341.61921692 Poisson (1115.20552s) stopped
T02 >> 1463136341.61933804 Hartree integrate/restrict (41.74301s) started
T02 << 1463136341.66811299 Hartree integrate/restrict (41.79178s) stopped
T02 >> 1463136341.66824389 Hartree integrate/restrict (41.79187s) started
T02 << 1463136341.99345803 Hartree integrate/restrict (42.11708s) stopped
T02 >> 1463136341.99355507 Atomic (1196.99026s) started
T02 >> 1463136341.99859405 XC Correction (0.00425s) started
T02 << 1463136341.99866199 XC Correction (0.00432s) stopped
T02 << 1463136354.58646107 Atomic (1209.58316s) stopped
T02 >> 1463136354.58672500 Communicate (921.70886s) started
T02 << 1463136366.45538211 Communicate (933.57752s) stopped
T02 << 1463136366.45541096 Hamiltonian (6357.58124s) stopped
T02 << 1463136366.45542502 LCAO WFS Initialize (7942.00347s) stopped
T02 << 1463136366.46812105 Initialization (15791.78495s) stopped
T02 >> 1463136366.49831009 SCF-cycle (72241.82621s) started
T02 >> 1463136366.49837089 LCAO eigensolver (39024.44465s) started
T02 >> 1463136366.49838495 Potential matrix (817.77361s) started
T02 << 1463136367.92327404 Potential matrix (819.19850s) stopped
T02 >> 1463136367.92336297 DistributedAtomicCorrection (455.10878s) started
T02 << 1463136368.76527500 DistributedAtomicCorrection (455.95069s) stopped
T02 >> 1463136368.76533008 Distribute overlap matrix (4069.05992s) started
T02 >> 1463136368.76538491 blocked summation (3135.46644s) started
T02 << 1463136375.98818898 blocked summation (3142.68925s) stopped
T02 >> 1463136375.99829602 Scalapack redistribute (928.11691s) started
T02 << 1463136376.29699898 Scalapack redistribute (928.41562s) stopped
T02 << 1463136376.29707599 Distribute overlap matrix (4076.59167s) stopped
T02 >> 1463136376.30119896 Blacs Orbital Layouts (32085.99737s) started
T02 >> 1463136376.30906892 General diagonalize (31904.61015s) started
T02 << 1463136432.91100311 General diagonalize (31961.21209s) stopped
T02 >> 1463136432.91104698 Redistribute coefs (2.78348s) started
T02 << 1463136432.91619205 Redistribute coefs (2.78862s) stopped
T02 >> 1463136432.91625404 Send coefs to domains (173.69950s) started
T02 << 1463136433.05428410 Send coefs to domains (173.83753s) stopped
T02 << 1463136433.05454493 Blacs Orbital Layouts (32142.75072s) stopped
T02 >> 1463136433.05457711 Calculate projections (1593.75818s) started
T02 << 1463136435.92777109 Calculate projections (1596.63137s) stopped
T02 << 1463136435.92818308 LCAO eigensolver (39093.87446s) stopped
T02 >> 1463136437.01046991 Density (8691.66240s) started
T02 >> 1463136437.01048493 Pseudo density (7179.07676s) started
T02 >> 1463136437.01322103 Calculate density matrix (6555.22891s) started
T02 << 1463136451.37345099 Calculate density matrix (6569.58914s) stopped
T02 >> 1463136451.37350392 Construct density (614.58560s) started
T02 << 1463136452.75006104 Construct density (615.96216s) stopped
T02 >> 1463136452.76668501 Symmetrize density (0.03784s) started
T02 << 1463136452.76674008 Symmetrize density (0.03789s) stopped
T02 << 1463136452.76908398 Pseudo density (7194.83536s) stopped
T02 >> 1463136452.76914001 Atomic density matrices (1324.96249s) started
T02 << 1463136455.64001608 Atomic density matrices (1327.83336s) stopped
T02 >> 1463136455.64006591 Multipole moments (6.01063s) started
T02 << 1463136455.65642905 Multipole moments (6.02699s) stopped
T02 >> 1463136455.65645504 Normalize (2.92297s) started
T02 << 1463136455.66276503 Normalize (2.92928s) stopped
T02 >> 1463136455.66280508 Mix (178.65156s) started
T02 << 1463136456.07069492 Mix (179.05945s) stopped
T02 << 1463136456.07074094 Density (8710.72267s) stopped
T02 >> 1463136456.07076597 Hamiltonian (23820.75494s) started
T02 >> 1463136456.07078004 vbar (11.08747s) started
T02 << 1463136456.08685207 vbar (11.10354s) stopped
T02 >> 1463136456.08692193 XC 3D grid (12752.13767s) started
T02 >> 1463136456.60660791 van der Waals (12336.95439s) started
T02 >> 1463136456.71456790 semilocal (2482.50857s) started
T02 << 1463136462.06847501 semilocal (2487.86248s) stopped
T02 >> 1463136462.13701296 redistribute (1257.57382s) started
T02 << 1463136463.14178705 redistribute (1258.57860s) stopped
T02 >> 1463136463.14190197 libvdwxc nonlocal (8515.63028s) started
T02 << 1463136481.29679608 libvdwxc nonlocal (8533.78517s) stopped
T02 >> 1463136481.29686093 redistribute (1258.57863s) started
T02 << 1463136483.29976511 redistribute (1260.58153s) stopped
T02 << 1463136483.30118990 van der Waals (12363.64897s) stopped
T02 << 1463136483.71809006 XC 3D grid (12779.76884s) stopped
T02 >> 1463136483.71813202 Poisson (2307.25623s) started
T02 << 1463136488.09440899 Poisson (2311.63251s) stopped
T02 >> 1463136488.09451389 Hartree integrate/restrict (174.77857s) started
T02 << 1463136488.13085294 Hartree integrate/restrict (174.81491s) stopped
T02 >> 1463136488.13096309 Hartree integrate/restrict (174.81498s) started
T02 << 1463136488.46590495 Hartree integrate/restrict (175.14993s) stopped
T02 >> 1463136488.46599293 Atomic (4778.46115s) started
T02 >> 1463136488.46916509 XC Correction (0.01701s) started
T02 << 1463136488.46919203 XC Correction (0.01704s) stopped
T02 << 1463136501.07213712 Atomic (4791.06730s) stopped
T02 >> 1463136501.07227302 Communicate (3796.89901s) started
T02 << 1463136512.93943501 Communicate (3808.76617s) stopped
T02 << 1463136512.93947196 Hamiltonian (23877.62365s) stopped
T02 >> 1463136512.93949795 LCAO eigensolver (39093.87448s) started
T02 >> 1463136512.93951106 Potential matrix (819.19855s) started
T02 << 1463136514.37901711 Potential matrix (820.63806s) stopped
T02 >> 1463136514.37910104 DistributedAtomicCorrection (455.95074s) started
T02 << 1463136515.20267391 DistributedAtomicCorrection (456.77431s) stopped
T02 >> 1463136515.20279288 Distribute overlap matrix (4076.59168s) started
T02 >> 1463136515.20281696 blocked summation (3142.68929s) started
T02 << 1463136522.39913797 blocked summation (3149.88561s) stopped
T02 >> 1463136522.40860510 Scalapack redistribute (928.41567s) started
T02 << 1463136522.70730805 Scalapack redistribute (928.71437s) stopped
T02 << 1463136522.70740008 Distribute overlap matrix (4084.09629s) stopped
T02 >> 1463136522.71196508 Blacs Orbital Layouts (32142.75074s) started
T02 >> 1463136522.71970892 General diagonalize (31961.21212s) started
T02 << 1463136578.94787002 General diagonalize (32017.44028s) stopped
T02 >> 1463136578.94791293 Redistribute coefs (2.78867s) started
T02 << 1463136578.95255494 Redistribute coefs (2.79331s) stopped
T02 >> 1463136578.95261407 Send coefs to domains (173.83757s) started
T02 << 1463136579.28841996 Send coefs to domains (174.17337s) stopped
T02 << 1463136579.28862500 Blacs Orbital Layouts (32199.32740s) stopped
T02 >> 1463136579.28867006 Calculate projections (1596.63142s) started
T02 << 1463136582.16071391 Calculate projections (1599.50346s) stopped
T02 << 1463136582.16108799 LCAO eigensolver (39163.09607s) stopped
T02 >> 1463136583.24414897 Density (8710.72269s) started
T02 >> 1463136583.24416304 Pseudo density (7194.83541s) started
T02 >> 1463136583.24669290 Calculate density matrix (6569.58918s) started
T02 << 1463136597.61940408 Calculate density matrix (6583.96189s) stopped
T02 >> 1463136597.61945891 Construct density (615.96221s) started
T02 << 1463136598.99543500 Construct density (617.33818s) stopped
T02 >> 1463136599.01184893 Symmetrize density (0.03791s) started
T02 << 1463136599.01190495 Symmetrize density (0.03796s) stopped
T02 << 1463136599.01418996 Pseudo density (7210.60544s) stopped
T02 >> 1463136599.01424599 Atomic density matrices (1327.83339s) started
T02 << 1463136601.84731293 Atomic density matrices (1330.66646s) stopped
T02 >> 1463136601.84736300 Multipole moments (6.02701s) started
T02 << 1463136601.86343193 Multipole moments (6.04308s) stopped
T02 >> 1463136601.86345601 Normalize (2.92931s) started
T02 << 1463136601.86981010 Normalize (2.93567s) stopped
T02 >> 1463136601.86984992 Mix (179.05949s) started
T02 << 1463136602.25804305 Mix (179.44768s) stopped
T02 << 1463136602.25807405 Density (8729.73661s) stopped
T02 >> 1463136602.25809789 Hamiltonian (23877.62366s) started
T02 >> 1463136602.25811195 vbar (11.10357s) started
T02 << 1463136602.27827406 vbar (11.12374s) stopped
T02 >> 1463136602.27839899 XC 3D grid (12779.76887s) started
T02 >> 1463136602.76988697 van der Waals (12363.64900s) started
T02 >> 1463136602.87767911 semilocal (2487.86256s) started
T02 << 1463136608.21879101 semilocal (2493.20367s) stopped
T02 >> 1463136608.28808308 redistribute (1260.58158s) started
T02 << 1463136609.32847095 redistribute (1261.62197s) stopped
T02 >> 1463136609.32860708 libvdwxc nonlocal (8533.78522s) started
T02 << 1463136627.58283997 libvdwxc nonlocal (8552.03945s) stopped
T02 >> 1463136627.58290911 redistribute (1261.62202s) started
T02 << 1463136629.40166807 redistribute (1263.44078s) stopped
T02 << 1463136629.40292811 van der Waals (12390.28205s) stopped
T02 << 1463136629.82618999 XC 3D grid (12807.31666s) stopped
T02 >> 1463136629.82623100 Poisson (2311.63259s) started
T02 << 1463136635.80635190 Poisson (2317.61271s) stopped
T02 >> 1463136635.80646110 Hartree integrate/restrict (175.14997s) started
T02 << 1463136635.85081005 Hartree integrate/restrict (175.19432s) stopped
T02 >> 1463136635.85086012 Hartree integrate/restrict (175.19435s) started
T02 << 1463136636.19957304 Hartree integrate/restrict (175.54306s) stopped
T02 >> 1463136636.19972491 Atomic (4791.06732s) started
T02 >> 1463136636.20354104 XC Correction (0.01705s) started
T02 << 1463136636.20356297 XC Correction (0.01707s) stopped
T02 << 1463136648.82587099 Atomic (4803.69347s) stopped
T02 >> 1463136648.82601810 Communicate (3808.76619s) started
T02 << 1463136660.68931103 Communicate (3820.62949s) stopped
T02 << 1463136660.68933702 Hamiltonian (23936.05490s) stopped
T02 >> 1463136660.68935990 LCAO eigensolver (39163.09609s) started
T02 >> 1463136660.68937206 Potential matrix (820.63810s) started
T02 << 1463136662.11535311 Potential matrix (822.06408s) stopped
T02 >> 1463136662.11544108 DistributedAtomicCorrection (456.77435s) started
T02 << 1463136662.94820499 DistributedAtomicCorrection (457.60711s) stopped
T02 >> 1463136662.94832993 Distribute overlap matrix (4084.09630s) started
T02 >> 1463136662.94835591 blocked summation (3149.88564s) started
T02 << 1463136670.26486611 blocked summation (3157.20215s) stopped
T02 >> 1463136670.27460194 Scalapack redistribute (928.71443s) started
T02 << 1463136670.56715894 Scalapack redistribute (929.00698s) stopped
T02 << 1463136670.56730890 Distribute overlap matrix (4091.71528s) stopped
T02 >> 1463136670.57137489 Blacs Orbital Layouts (32199.32742s) started
T02 >> 1463136670.57908392 General diagonalize (32017.44032s) started
T02 << 1463136725.12437010 General diagonalize (32071.98560s) stopped
T02 >> 1463136725.12442303 Redistribute coefs (2.79336s) started
T02 << 1463136725.12966990 Redistribute coefs (2.79861s) stopped
T02 >> 1463136725.12971902 Send coefs to domains (174.17341s) started
T02 << 1463136725.37150908 Send coefs to domains (174.41520s) stopped
T02 << 1463136725.37178397 Blacs Orbital Layouts (32254.12783s) stopped
T02 >> 1463136725.37183499 Calculate projections (1599.50351s) started
T02 << 1463136728.22728992 Calculate projections (1602.35896s) stopped
T02 << 1463136728.22765803 LCAO eigensolver (39230.63439s) stopped
T02 >> 1463136729.34012008 Density (8729.73663s) started
T02 >> 1463136729.34013700 Pseudo density (7210.60548s) started
T02 >> 1463136729.34270406 Calculate density matrix (6583.96192s) started
T02 << 1463136743.67013502 Calculate density matrix (6598.28935s) stopped
T02 >> 1463136743.67023110 Construct density (617.33824s) started
T02 << 1463136745.03805900 Construct density (618.70606s) stopped
T02 >> 1463136745.05220008 Symmetrize density (0.03799s) started
T02 << 1463136745.05226803 Symmetrize density (0.03805s) stopped
T02 << 1463136745.05424905 Pseudo density (7226.31959s) stopped
T02 >> 1463136745.05431890 Atomic density matrices (1330.66648s) started
T02 << 1463136747.94473505 Atomic density matrices (1333.55690s) stopped
T02 >> 1463136747.94478989 Multipole moments (6.04309s) started
T02 << 1463136747.96032190 Multipole moments (6.05863s) stopped
T02 >> 1463136747.96034694 Normalize (2.93569s) started
T02 << 1463136747.96605992 Normalize (2.94141s) stopped
T02 >> 1463136747.96613789 Mix (179.44771s) started
T02 << 1463136748.33050799 Mix (179.81208s) stopped
T02 << 1463136748.33056211 Density (8748.72707s) stopped
T02 >> 1463136748.33059096 Hamiltonian (23936.05491s) started
T02 >> 1463136748.33060694 vbar (11.12381s) started
T02 << 1463136748.35606289 vbar (11.14927s) stopped
T02 >> 1463136748.35620499 XC 3D grid (12807.31669s) started
T02 >> 1463136748.83361697 van der Waals (12390.28210s) started
T02 >> 1463136748.93551707 semilocal (2493.20377s) started
T02 << 1463136754.37772799 semilocal (2498.64598s) stopped
T02 >> 1463136754.44662809 redistribute (1263.44084s) started
T02 << 1463136755.39726210 redistribute (1264.39147s) stopped
T02 >> 1463136755.39742494 libvdwxc nonlocal (8552.03950s) started
T02 << 1463136774.09718990 libvdwxc nonlocal (8570.73927s) stopped
T02 >> 1463136774.09726810 redistribute (1264.39151s) started
T02 << 1463136775.74295306 redistribute (1266.03720s) stopped
T02 << 1463136775.74502611 van der Waals (12417.19351s) stopped
T02 << 1463136776.16816807 XC 3D grid (12835.12866s) stopped
T02 >> 1463136776.16822696 Poisson (2317.61279s) started
T02 << 1463136780.55783892 Poisson (2322.00240s) stopped
T02 >> 1463136780.55792594 Hartree integrate/restrict (175.54315s) started
T02 << 1463136780.59875894 Hartree integrate/restrict (175.58398s) stopped
T02 >> 1463136780.59881711 Hartree integrate/restrict (175.58402s) started
T02 << 1463136780.94074988 Hartree integrate/restrict (175.92595s) stopped
T02 >> 1463136780.94082403 Atomic (4803.69350s) started
T02 >> 1463136780.94357800 XC Correction (0.01708s) started
T02 << 1463136780.94359303 XC Correction (0.01710s) stopped
T02 << 1463136793.47898793 Atomic (4816.23166s) stopped
T02 >> 1463136793.47911501 Communicate (3820.62950s) started
T02 << 1463136805.57463694 Communicate (3832.72503s) stopped
T02 << 1463136805.57467389 Hamiltonian (23993.29900s) stopped
T02 >> 1463136805.57469797 LCAO eigensolver (39230.63441s) started
T02 >> 1463136805.57471108 Potential matrix (822.06413s) started
T02 << 1463136807.01260209 Potential matrix (823.50203s) stopped
T02 >> 1463136807.01267600 DistributedAtomicCorrection (457.60715s) started
T02 << 1463136807.85890698 DistributedAtomicCorrection (458.45339s) stopped
T02 >> 1463136807.85902095 Distribute overlap matrix (4091.71529s) started
T02 >> 1463136807.85904408 blocked summation (3157.20219s) started
T02 << 1463136815.26287103 blocked summation (3164.60601s) stopped
T02 >> 1463136815.27285504 Scalapack redistribute (929.00707s) started
T02 << 1463136815.56827497 Scalapack redistribute (929.30249s) stopped
T02 << 1463136815.56834602 Distribute overlap matrix (4099.42462s) stopped
T02 >> 1463136815.57291102 Blacs Orbital Layouts (32254.12785s) started
T02 >> 1463136815.58090591 General diagonalize (32071.98564s) started
T02 << 1463136871.22018909 General diagonalize (32127.62493s) stopped
T02 >> 1463136871.22023296 Redistribute coefs (2.79865s) started
T02 << 1463136871.22481608 Redistribute coefs (2.80323s) stopped
T02 >> 1463136871.22485495 Send coefs to domains (174.41528s) started
T02 << 1463136871.34387994 Send coefs to domains (174.53430s) stopped
T02 << 1463136871.34409809 Blacs Orbital Layouts (32309.89904s) stopped
T02 >> 1463136871.34414005 Calculate projections (1602.35902s) started
T02 << 1463136874.21635008 Calculate projections (1605.23123s) stopped
T02 << 1463136874.21670294 LCAO eigensolver (39299.27641s) stopped
T02 >> 1463136875.29915690 Density (8748.72708s) started
T02 >> 1463136875.29917097 Pseudo density (7226.31965s) started
T02 >> 1463136875.30175304 Calculate density matrix (6598.28942s) started
T02 << 1463136889.69573593 Calculate density matrix (6612.68340s) stopped
T02 >> 1463136889.69579411 Construct density (618.70613s) started
T02 << 1463136891.07092190 Construct density (620.08125s) stopped
T02 >> 1463136891.08742094 Symmetrize density (0.03807s) started
T02 << 1463136891.08747697 Symmetrize density (0.03813s) stopped
T02 << 1463136891.08976102 Pseudo density (7242.11024s) stopped
T02 >> 1463136891.08981705 Atomic density matrices (1333.55693s) started
T02 << 1463136893.90570307 Atomic density matrices (1336.37281s) stopped
T02 >> 1463136893.90575194 Multipole moments (6.05864s) started
T02 << 1463136893.92186403 Multipole moments (6.07475s) stopped
T02 >> 1463136893.92188692 Normalize (2.94147s) started
T02 << 1463136893.92828894 Normalize (2.94787s) stopped
T02 >> 1463136893.92832994 Mix (179.81214s) started
T02 << 1463136894.34306312 Mix (180.22687s) stopped
T02 << 1463136894.34313107 Density (8767.77106s) stopped
T02 >> 1463136894.34315491 Hamiltonian (23993.29901s) started
T02 >> 1463136894.34316897 vbar (11.14934s) started
T02 << 1463136894.37099791 vbar (11.17717s) stopped
T02 >> 1463136894.37117290 XC 3D grid (12835.12871s) started
T02 >> 1463136894.82298589 van der Waals (12417.19356s) started
T02 >> 1463136894.92947793 semilocal (2498.64603s) started
T02 << 1463136900.33784389 semilocal (2504.05440s) stopped
T02 >> 1463136900.40934801 redistribute (1266.03725s) started
T02 << 1463136901.41668606 redistribute (1267.04459s) stopped
T02 >> 1463136901.41679692 libvdwxc nonlocal (8570.73932s) started
T02 << 1463136919.41509390 libvdwxc nonlocal (8588.73762s) stopped
T02 >> 1463136919.41516590 redistribute (1267.04462s) started
T02 << 1463136921.35423994 redistribute (1268.98369s) stopped
T02 << 1463136921.35565710 van der Waals (12443.72623s) stopped
T02 << 1463136921.77863908 XC 3D grid (12862.53617s) stopped
T02 >> 1463136921.77869511 Poisson (2322.00247s) started
T02 << 1463136926.11587000 Poisson (2326.33964s) stopped
T02 >> 1463136926.11595798 Hartree integrate/restrict (175.92598s) started
T02 << 1463136926.15232491 Hartree integrate/restrict (175.96235s) stopped
T02 >> 1463136926.15238190 Hartree integrate/restrict (175.96238s) started
T02 << 1463136926.48759389 Hartree integrate/restrict (176.29759s) stopped
T02 >> 1463136926.48767209 Atomic (4816.23168s) started
T02 >> 1463136926.49039507 XC Correction (0.01711s) started
T02 << 1463136926.49041200 XC Correction (0.01713s) stopped
T02 << 1463136938.51417208 Atomic (4828.25818s) stopped
T02 >> 1463136938.51429510 Communicate (3832.72505s) started
T02 << 1463136950.97427893 Communicate (3845.18503s) stopped
T02 << 1463136950.97431588 Hamiltonian (24049.93017s) stopped
T02 >> 1463136950.97433901 LCAO eigensolver (39299.27643s) started
T02 >> 1463136950.97435308 Potential matrix (823.50207s) started
T02 << 1463136952.39566493 Potential matrix (824.92338s) stopped
T02 >> 1463136952.39573503 DistributedAtomicCorrection (458.45342s) started
T02 << 1463136953.23833990 DistributedAtomicCorrection (459.29603s) stopped
T02 >> 1463136953.23845100 Distribute overlap matrix (4099.42463s) started
T02 >> 1463136953.23847508 blocked summation (3164.60605s) started
T02 << 1463136960.58309293 blocked summation (3171.95066s) stopped
T02 >> 1463136960.59281492 Scalapack redistribute (929.30252s) started
T02 << 1463136960.87219810 Scalapack redistribute (929.58190s) stopped
T02 << 1463136960.87229204 Distribute overlap matrix (4107.05847s) stopped
T02 >> 1463136960.87658596 Blacs Orbital Layouts (32309.89906s) started
T02 >> 1463136960.88443089 General diagonalize (32127.62496s) started
T02 << 1463137016.07045007 General diagonalize (32182.81098s) stopped
T02 >> 1463137016.07049489 Redistribute coefs (2.80326s) started
T02 << 1463137016.07510996 Redistribute coefs (2.80787s) stopped
T02 >> 1463137016.07514906 Send coefs to domains (174.53434s) started
T02 << 1463137016.23217297 Send coefs to domains (174.69136s) stopped
T02 << 1463137016.23238111 Blacs Orbital Layouts (32365.25485s) stopped
T02 >> 1463137016.23241711 Calculate projections (1605.23128s) started
T02 << 1463137019.10157704 Calculate projections (1608.10044s) stopped
T02 << 1463137019.10191607 LCAO eigensolver (39367.40401s) stopped
T02 << 1463137020.18533206 SCF-cycle (72895.51323s) stopped
T02 >> 1463137024.76866293 Force calculation (9447.78520s) started
T02 >> 1463137024.76869702 LCAO forces (7621.53758s) started
T02 >> 1463137024.76902509 Initial (0.00249s) started
T02 << 1463137024.76903605 Initial (0.00250s) stopped
T02 >> 1463137024.77654004 Get density matrix (4064.96406s) started
T02 << 1463137033.99980807 Get density matrix (4074.18732s) stopped
T02 >> 1463137033.99985099 Potential (1060.79504s) started
T02 << 1463137043.63260698 Potential (1070.42780s) stopped
T02 >> 1463137043.63266706 Get density matrix (4074.18736s) started
T02 << 1463137071.98652196 Get density matrix (4102.54121s) stopped
T02 >> 1463137071.98658800 Prepare TCI loop (296.33840s) started
T02 >> 1463137071.98717189 Get neighbors (238.55807s) started
T02 << 1463137074.07903099 Get neighbors (240.64993s) stopped
T02 >> 1463137074.08000994 broadcast dH (57.65226s) started
T02 << 1463137075.26389599 broadcast dH (58.83614s) stopped
T02 << 1463137075.26394010 Prepare TCI loop (299.61575s) stopped
T02 >> 1463137075.26395893 Not so complicated loop (705.80248s) started
T02 << 1463137081.54242396 Not so complicated loop (712.08095s) stopped
T02 >> 1463137081.66772890 Complicated loop (1476.62864s) started
T02 << 1463137094.98010707 Complicated loop (1489.94102s) stopped
T02 >> 1463137094.99151802 Wait for sum (0.01196s) started
T02 << 1463137094.99160695 Wait for sum (0.01205s) stopped
T02 << 1463137094.99162602 LCAO forces (7691.76051s) stopped
T02 << 1463137113.45301390 Force calculation (9536.46955s) stopped
T02 >> 1463137113.47186208 Initialization (15791.78497s) started
T02 << 1463137113.47205210 Initialization (15791.78516s) stopped
T02 >> 1463137113.47229695 Initialization (15791.78518s) started
T02 << 1463137113.47243309 Initialization (15791.78532s) stopped
T02 >> 1463137113.47256899 Initialization (15791.78533s) started
T02 << 1463137113.47271109 Initialization (15791.78547s) stopped
T02 >> 1463137133.79597092 Initialization (15791.78549s) started
T02 >> 1463137133.91407895 Basic WFS set positions (15.63615s) started
T02 >> 1463137133.91410303 Redistribute (0.04495s) started
T02 << 1463137133.91423297 Redistribute (0.04508s) stopped
T02 << 1463137134.08631802 Basic WFS set positions (15.80839s) stopped
T02 >> 1463137134.08635998 Basis functions set positions (248.54669s) started
T02 << 1463137136.60511303 Basis functions set positions (251.06545s) stopped
T02 >> 1463137136.60988498 TCI: Calculate S, T, P (2335.69170s) started
T02 << 1463137159.84935808 TCI: Calculate S, T, P (2358.93118s) stopped
T02 >> 1463137159.84946609 blocked summation (4447.26209s) started
T02 << 1463137212.47920895 blocked summation (4499.89183s) stopped
T02 >> 1463137212.48842907 Scalapack redistribute (581.68914s) started
T02 << 1463137218.16843295 Scalapack redistribute (587.36915s) stopped
T02 >> 1463137218.16934800 blocked summation (4499.89187s) started
T02 << 1463137219.05194497 blocked summation (4500.77446s) stopped
T02 >> 1463137219.06132793 Scalapack redistribute (587.36918s) started
T02 << 1463137219.49586201 Scalapack redistribute (587.80372s) stopped
T02 >> 1463137219.49787998 Redistribute (0.16419s) started
T02 << 1463137219.49868488 Redistribute (0.16499s) stopped
T02 >> 1463137221.49956989 Redistribute (0.16501s) started
T02 << 1463137221.50021696 Redistribute (0.16565s) stopped
T02 >> 1463137221.51397109 LCAO WFS Initialize (7942.00348s) started
T02 >> 1463137221.51403904 Density initialize from wavefunctions (1583.40869s) started
T02 >> 1463137221.51940894 Calculate density matrix (1086.54623s) started
T02 << 1463137231.38849998 Calculate density matrix (1096.41532s) stopped
T02 >> 1463137231.38855290 Construct density (145.83644s) started
T02 << 1463137232.72510600 Construct density (147.17299s) stopped
T02 >> 1463137232.73976588 Symmetrize density (0.00895s) started
T02 << 1463137232.73982596 Symmetrize density (0.00901s) stopped
T02 << 1463137235.97879410 Density initialize from wavefunctions (1597.87345s) stopped
T02 >> 1463137235.97908211 Hamiltonian (6357.58126s) started
T02 >> 1463137235.97909999 vbar (2.68405s) started
T02 << 1463137236.00510097 vbar (2.71005s) stopped
T02 >> 1463137236.00519204 XC 3D grid (3054.34958s) started
T02 >> 1463137236.51021695 van der Waals (2955.39189s) started
T02 >> 1463137236.61539698 semilocal (600.03478s) started
T02 << 1463137242.06175399 semilocal (605.48113s) stopped
T02 >> 1463137242.13294697 redistribute (292.90439s) started
T02 << 1463137243.06773996 redistribute (293.83918s) stopped
T02 >> 1463137243.06778097 libvdwxc nonlocal (2043.01142s) started
T02 << 1463137261.35057497 libvdwxc nonlocal (2061.29421s) stopped
T02 >> 1463137261.35066104 redistribute (293.83921s) started
T02 << 1463137263.31586003 redistribute (295.80441s) stopped
T02 << 1463137263.31720304 van der Waals (2982.19888s) stopped
T02 << 1463137263.73614097 XC 3D grid (3082.08053s) stopped
T02 >> 1463137263.73618197 Poisson (1115.20562s) started
T02 << 1463137273.35228705 Poisson (1124.82172s) stopped
T02 >> 1463137273.35241199 Hartree integrate/restrict (42.11713s) started
T02 << 1463137273.39864993 Hartree integrate/restrict (42.16336s) stopped
T02 >> 1463137273.39870691 Hartree integrate/restrict (42.16340s) started
T02 << 1463137273.75681090 Hartree integrate/restrict (42.52151s) stopped
T02 >> 1463137273.75693107 Atomic (1209.58319s) started
T02 >> 1463137273.76262593 XC Correction (0.00434s) started
T02 << 1463137273.76264596 XC Correction (0.00436s) stopped
T02 << 1463137286.34779692 Atomic (1222.17405s) stopped
T02 >> 1463137286.34805298 Communicate (933.57754s) started
T02 << 1463137298.70012307 Communicate (945.92961s) stopped
T02 << 1463137298.70016599 Hamiltonian (6420.30234s) stopped
T02 << 1463137298.70018101 LCAO WFS Initialize (8019.18969s) stopped
T02 << 1463137298.71341395 Initialization (15956.70293s) stopped
T02 >> 1463137298.74376512 SCF-cycle (72895.51325s) started
T02 >> 1463137298.74383092 LCAO eigensolver (39367.40403s) started
T02 >> 1463137298.74384499 Potential matrix (824.92342s) started
T02 << 1463137300.17242193 Potential matrix (826.35200s) stopped
T02 >> 1463137300.17251110 DistributedAtomicCorrection (459.29606s) started
T02 << 1463137301.01441598 DistributedAtomicCorrection (460.13797s) stopped
T02 >> 1463137301.01447010 Distribute overlap matrix (4107.05848s) started
T02 >> 1463137301.01452398 blocked summation (3171.95070s) started
T02 << 1463137307.56962800 blocked summation (3178.50580s) stopped
T02 >> 1463137307.57951999 Scalapack redistribute (929.58196s) started
T02 << 1463137308.52206302 Scalapack redistribute (930.52450s) stopped
T02 << 1463137308.52213907 Distribute overlap matrix (4114.56615s) stopped
T02 >> 1463137308.52661800 Blacs Orbital Layouts (32365.25487s) started
T02 >> 1463137308.53488207 General diagonalize (32182.81102s) started
T02 << 1463137363.95636892 General diagonalize (32238.23251s) stopped
T02 >> 1463137363.95642090 Redistribute coefs (2.80790s) started
T02 << 1463137363.96149707 Redistribute coefs (2.81298s) stopped
T02 >> 1463137363.96154499 Send coefs to domains (174.69140s) started
T02 << 1463137364.22323203 Send coefs to domains (174.95308s) stopped
T02 << 1463137364.22370291 Blacs Orbital Layouts (32420.95196s) stopped
T02 >> 1463137364.22373390 Calculate projections (1608.10049s) started
T02 << 1463137367.08683109 Calculate projections (1610.96359s) stopped
T02 << 1463137367.08724308 LCAO eigensolver (39435.74744s) stopped
T02 >> 1463137368.18814206 Density (8767.77107s) started
T02 >> 1463137368.18815708 Pseudo density (7242.11028s) started
T02 >> 1463137368.19081712 Calculate density matrix (6612.68344s) started
T02 << 1463137382.93981409 Calculate density matrix (6627.43244s) stopped
T02 >> 1463137382.93986893 Construct density (620.08130s) started
T02 << 1463137384.27315211 Construct density (621.41459s) stopped
T02 >> 1463137384.28795505 Symmetrize density (0.03814s) started
T02 << 1463137384.28801703 Symmetrize density (0.03821s) stopped
T02 << 1463137384.28997111 Pseudo density (7258.21210s) stopped
T02 >> 1463137384.29002690 Atomic density matrices (1336.37284s) started
T02 << 1463137387.25847197 Atomic density matrices (1339.34128s) stopped
T02 >> 1463137387.25851989 Multipole moments (6.07477s) started
T02 << 1463137387.27800107 Multipole moments (6.09425s) stopped
T02 >> 1463137387.27802491 Normalize (2.94790s) started
T02 << 1463137387.28387690 Normalize (2.95375s) stopped
T02 >> 1463137387.28395009 Mix (180.22694s) started
T02 << 1463137387.79121208 Mix (180.73420s) stopped
T02 << 1463137387.79126191 Density (8787.37419s) stopped
T02 >> 1463137387.79129004 Hamiltonian (24049.93018s) started
T02 >> 1463137387.79130507 vbar (11.17727s) started
T02 << 1463137387.80994701 vbar (11.19591s) stopped
T02 >> 1463137387.81004500 XC 3D grid (12862.53622s) started
T02 >> 1463137388.24181390 van der Waals (12443.72630s) started
T02 >> 1463137388.34747601 semilocal (2504.05448s) started
T02 << 1463137393.72403908 semilocal (2509.43104s) stopped
T02 >> 1463137393.79431701 redistribute (1268.98376s) started
T02 << 1463137394.79007792 redistribute (1269.97952s) stopped
T02 >> 1463137394.79024506 libvdwxc nonlocal (8588.73767s) started
T02 << 1463137413.67734909 libvdwxc nonlocal (8607.62478s) stopped
T02 >> 1463137413.67743707 redistribute (1269.97956s) started
T02 << 1463137415.31343102 redistribute (1271.61555s) stopped
T02 << 1463137415.31500506 van der Waals (12470.79949s) stopped
T02 << 1463137415.72731900 XC 3D grid (12890.45349s) stopped
T02 >> 1463137415.72736812 Poisson (2326.33971s) started
T02 << 1463137420.19215107 Poisson (2330.80450s) stopped
T02 >> 1463137420.19225788 Hartree integrate/restrict (176.29763s) started
T02 << 1463137420.23824096 Hartree integrate/restrict (176.34361s) stopped
T02 >> 1463137420.23831701 Hartree integrate/restrict (176.34366s) started
T02 << 1463137420.57863498 Hartree integrate/restrict (176.68398s) stopped
T02 >> 1463137420.57872891 Atomic (4828.25821s) started
T02 >> 1463137420.58234692 XC Correction (0.01714s) started
T02 << 1463137420.58237910 XC Correction (0.01717s) stopped
T02 << 1463137433.16253090 Atomic (4840.84201s) stopped
T02 >> 1463137433.16269302 Communicate (3845.18506s) started
T02 << 1463137445.32960796 Communicate (3857.35198s) stopped
T02 << 1463137445.32964492 Hamiltonian (24107.46854s) stopped
T02 >> 1463137445.32967401 LCAO eigensolver (39435.74746s) started
T02 >> 1463137445.32968807 Potential matrix (826.35205s) started
T02 << 1463137446.74965906 Potential matrix (827.77202s) stopped
T02 >> 1463137446.74976110 DistributedAtomicCorrection (460.13801s) started
T02 << 1463137447.57872605 DistributedAtomicCorrection (460.96698s) stopped
T02 >> 1463137447.57886505 Distribute overlap matrix (4114.56616s) started
T02 >> 1463137447.57889104 blocked summation (3178.50584s) started
T02 << 1463137454.14200401 blocked summation (3185.06896s) stopped
T02 >> 1463137454.15209699 Scalapack redistribute (930.52456s) started
T02 << 1463137455.05573392 Scalapack redistribute (931.42820s) stopped
T02 << 1463137455.05581999 Distribute overlap matrix (4122.04312s) stopped
T02 >> 1463137455.06046891 Blacs Orbital Layouts (32420.95198s) started
T02 >> 1463137455.06905603 General diagonalize (32238.23255s) started
T02 << 1463137511.72597408 General diagonalize (32294.88947s) stopped
T02 >> 1463137511.72601795 Redistribute coefs (2.81302s) started
T02 << 1463137511.73115206 Redistribute coefs (2.81815s) stopped
T02 >> 1463137511.73119092 Send coefs to domains (174.95312s) started
T02 << 1463137511.86877394 Send coefs to domains (175.09070s) stopped
T02 << 1463137511.86929893 Blacs Orbital Layouts (32477.76081s) stopped
T02 >> 1463137511.86933994 Calculate projections (1610.96364s) started
T02 << 1463137514.72688198 Calculate projections (1613.82118s) stopped
T02 << 1463137514.72728610 LCAO eigensolver (39505.14507s) stopped
T02 >> 1463137515.86088705 Density (8787.37420s) started
T02 >> 1463137515.86090207 Pseudo density (7258.21214s) started
T02 >> 1463137515.86265111 Calculate density matrix (6627.43248s) started
T02 << 1463137530.51337194 Calculate density matrix (6642.08320s) stopped
T02 >> 1463137530.51342607 Construct density (621.41464s) started
T02 << 1463137531.84886909 Construct density (622.75008s) stopped
T02 >> 1463137531.86384511 Symmetrize density (0.03822s) started
T02 << 1463137531.86390090 Symmetrize density (0.03828s) stopped
T02 << 1463137531.86584401 Pseudo density (7274.21708s) stopped
T02 >> 1463137531.86590004 Atomic density matrices (1339.34131s) started
T02 << 1463137534.75586009 Atomic density matrices (1342.23127s) stopped
T02 >> 1463137534.75590897 Multipole moments (6.09427s) started
T02 << 1463137534.77267289 Multipole moments (6.11103s) stopped
T02 >> 1463137534.77269793 Normalize (2.95381s) started
T02 << 1463137534.77879596 Normalize (2.95991s) stopped
T02 >> 1463137534.77886891 Mix (180.73425s) started
T02 << 1463137535.19562697 Mix (181.15101s) stopped
T02 << 1463137535.19573307 Density (8806.70905s) stopped
T02 >> 1463137535.19576597 Hamiltonian (24107.46855s) started
T02 >> 1463137535.19578195 vbar (11.19597s) started
T02 << 1463137535.22385001 vbar (11.22404s) stopped
T02 >> 1463137535.22397089 XC 3D grid (12890.45353s) started
T02 >> 1463137535.67712593 van der Waals (12470.79956s) started
T02 >> 1463137535.78731704 semilocal (2509.43117s) started
T02 << 1463137541.17010808 semilocal (2514.81396s) stopped
T02 >> 1463137541.23839593 redistribute (1271.61564s) started
T02 << 1463137542.23221302 redistribute (1272.60946s) stopped
T02 >> 1463137542.23237991 libvdwxc nonlocal (8607.62484s) started
T02 << 1463137561.42890501 libvdwxc nonlocal (8626.82136s) stopped
T02 >> 1463137561.42898297 redistribute (1272.60950s) started
T02 << 1463137563.07962704 redistribute (1274.26014s) stopped
T02 << 1463137563.08077097 van der Waals (12498.20320s) stopped
T02 << 1463137563.50686193 XC 3D grid (12918.73642s) stopped
T02 >> 1463137563.50691295 Poisson (2330.80458s) started
T02 << 1463137567.95500112 Poisson (2335.25267s) stopped
T02 >> 1463137567.95507598 Hartree integrate/restrict (176.68402s) started
T02 << 1463137567.99638510 Hartree integrate/restrict (176.72533s) stopped
T02 >> 1463137567.99648499 Hartree integrate/restrict (176.72541s) started
T02 << 1463137568.33097911 Hartree integrate/restrict (177.05990s) stopped
T02 >> 1463137568.33106804 Atomic (4840.84204s) started
T02 >> 1463137568.33442593 XC Correction (0.01719s) started
T02 << 1463137568.33445311 XC Correction (0.01722s) stopped
T02 << 1463137580.90718102 Atomic (4853.41815s) stopped
T02 >> 1463137580.90732908 Communicate (3857.35200s) started
T02 << 1463137593.19382811 Communicate (3869.63850s) stopped
T02 << 1463137593.19386697 Hamiltonian (24165.46665s) stopped
T02 >> 1463137593.19389296 LCAO eigensolver (39505.14509s) started
T02 >> 1463137593.19390607 Potential matrix (827.77208s) started
T02 << 1463137594.62847710 Potential matrix (829.20665s) stopped
T02 >> 1463137594.62856388 DistributedAtomicCorrection (460.96702s) started
T02 << 1463137595.46172595 DistributedAtomicCorrection (461.80018s) stopped
T02 >> 1463137595.46186090 Distribute overlap matrix (4122.04313s) started
T02 >> 1463137595.46188807 blocked summation (3185.06899s) started
T02 << 1463137602.10864496 blocked summation (3191.71575s) stopped
T02 >> 1463137602.11757588 Scalapack redistribute (931.42823s) started
T02 << 1463137603.01406097 Scalapack redistribute (932.32472s) stopped
T02 << 1463137603.01414490 Distribute overlap matrix (4129.59542s) stopped
T02 >> 1463137603.01851296 Blacs Orbital Layouts (32477.76083s) started
T02 >> 1463137603.02698588 General diagonalize (32294.88950s) started
T02 << 1463137660.74603701 General diagonalize (32352.60855s) stopped
T02 >> 1463137660.74608803 Redistribute coefs (2.81818s) started
T02 << 1463137660.75120497 Redistribute coefs (2.82330s) stopped
T02 >> 1463137660.75125289 Send coefs to domains (175.09074s) started
T02 << 1463137660.86907291 Send coefs to domains (175.20856s) stopped
T02 << 1463137660.86950493 Blacs Orbital Layouts (32535.61182s) stopped
T02 >> 1463137660.86956000 Calculate projections (1613.82123s) started
T02 << 1463137663.73256302 Calculate projections (1616.68424s) stopped
T02 << 1463137663.73277307 LCAO eigensolver (39575.68397s) stopped
T02 >> 1463137664.86145592 Density (8806.70906s) started
T02 >> 1463137664.86147308 Pseudo density (7274.21713s) started
T02 >> 1463137664.86495090 Calculate density matrix (6642.08324s) started
T02 << 1463137679.17156911 Calculate density matrix (6656.38985s) stopped
T02 >> 1463137679.17163706 Construct density (622.75013s) started
T02 << 1463137680.50658607 Construct density (624.08508s) stopped
T02 >> 1463137680.52300310 Symmetrize density (0.03830s) started
T02 << 1463137680.52307296 Symmetrize density (0.03837s) stopped
T02 << 1463137680.52536988 Pseudo density (7289.88102s) stopped
T02 >> 1463137680.52543592 Atomic density matrices (1342.23129s) started
T02 << 1463137683.45411706 Atomic density matrices (1345.15998s) stopped
T02 >> 1463137683.45417094 Multipole moments (6.11105s) started
T02 << 1463137683.47018504 Multipole moments (6.12706s) stopped
T02 >> 1463137683.47020888 Normalize (2.95996s) started
T02 << 1463137683.47746110 Normalize (2.96721s) stopped
T02 >> 1463137683.47752309 Mix (181.15111s) started
T02 << 1463137683.85984802 Mix (181.53343s) stopped
T02 << 1463137683.85987902 Density (8825.70749s) stopped
T02 >> 1463137683.85990191 Hamiltonian (24165.46666s) started
T02 >> 1463137683.85991693 vbar (11.22411s) started
T02 << 1463137683.87969804 vbar (11.24389s) stopped
T02 >> 1463137683.87986302 XC 3D grid (12918.73646s) started
T02 >> 1463137684.33864689 van der Waals (12498.20323s) started
T02 >> 1463137684.44337201 semilocal (2514.81404s) started
T02 << 1463137689.88696790 semilocal (2520.25764s) stopped
T02 >> 1463137689.95311594 redistribute (1274.26022s) started
T02 << 1463137690.86834002 redistribute (1275.17544s) stopped
T02 >> 1463137690.86846089 libvdwxc nonlocal (8626.82141s) started
T02 << 1463137709.55184197 libvdwxc nonlocal (8645.50480s) stopped
T02 >> 1463137709.55191588 redistribute (1275.17548s) started
T02 << 1463137711.43422794 redistribute (1277.05779s) stopped
T02 << 1463137711.43550801 van der Waals (12525.30009s) stopped
T02 << 1463137711.86040092 XC 3D grid (12946.71700s) stopped
T02 >> 1463137711.86044502 Poisson (2335.25272s) started
T02 << 1463137716.27578402 Poisson (2339.66806s) stopped
T02 >> 1463137716.27587700 Hartree integrate/restrict (177.05994s) started
T02 << 1463137716.31308198 Hartree integrate/restrict (177.09714s) stopped
T02 >> 1463137716.31313610 Hartree integrate/restrict (177.09718s) started
T02 << 1463137716.65596008 Hartree integrate/restrict (177.44000s) stopped
T02 >> 1463137716.65603399 Atomic (4853.41818s) started
T02 >> 1463137716.65889192 XC Correction (0.01723s) started
T02 << 1463137716.65891790 XC Correction (0.01725s) stopped
T02 << 1463137729.20623994 Atomic (4865.96838s) stopped
T02 >> 1463137729.20636392 Communicate (3869.63852s) started
T02 << 1463137741.54453111 Communicate (3881.97669s) stopped
T02 << 1463137741.54456496 Hamiltonian (24223.15133s) stopped
T02 >> 1463137741.54458809 LCAO eigensolver (39575.68399s) started
T02 >> 1463137741.54460192 Potential matrix (829.20670s) started
T02 << 1463137742.96242189 Potential matrix (830.62452s) stopped
T02 >> 1463137742.96249199 DistributedAtomicCorrection (461.80023s) started
T02 << 1463137743.78683901 DistributedAtomicCorrection (462.62457s) stopped
T02 >> 1463137743.78694797 Distribute overlap matrix (4129.59543s) started
T02 >> 1463137743.78697109 blocked summation (3191.71579s) started
T02 << 1463137750.34115100 blocked summation (3198.26997s) stopped
T02 >> 1463137750.34991908 Scalapack redistribute (932.32476s) started
T02 << 1463137751.30973196 Scalapack redistribute (933.28457s) stopped
T02 << 1463137751.30979991 Distribute overlap matrix (4137.11828s) stopped
T02 >> 1463137751.31458902 Blacs Orbital Layouts (32535.61184s) started
T02 >> 1463137751.32303500 General diagonalize (32352.60860s) started
T02 << 1463137809.42864108 General diagonalize (32410.71420s) stopped
T02 >> 1463137809.42868400 Redistribute coefs (2.82333s) started
T02 << 1463137809.43317699 Redistribute coefs (2.82783s) stopped
T02 >> 1463137809.43321800 Send coefs to domains (175.20860s) started
T02 << 1463137809.82297492 Send coefs to domains (175.59836s) stopped
T02 << 1463137809.82337594 Blacs Orbital Layouts (32594.12063s) stopped
T02 >> 1463137809.82342005 Calculate projections (1616.68429s) started
T02 << 1463137812.68563104 Calculate projections (1619.54650s) stopped
T02 << 1463137812.68580604 LCAO eigensolver (39646.82521s) stopped
T02 >> 1463137813.79319811 Density (8825.70750s) started
T02 >> 1463137813.79321289 Pseudo density (7289.88108s) started
T02 >> 1463137813.79576492 Calculate density matrix (6656.38990s) started
T02 << 1463137828.15576696 Calculate density matrix (6670.74990s) stopped
T02 >> 1463137828.15582299 Construct density (624.08514s) started
T02 << 1463137829.48894906 Construct density (625.41826s) stopped
T02 >> 1463137829.50327802 Symmetrize density (0.03838s) started
T02 << 1463137829.50335407 Symmetrize density (0.03846s) stopped
T02 << 1463137829.50529194 Pseudo density (7305.59316s) stopped
T02 >> 1463137829.50534511 Atomic density matrices (1345.16001s) started
T02 << 1463137832.40652990 Atomic density matrices (1348.06119s) stopped
T02 >> 1463137832.40657902 Multipole moments (6.12708s) started
T02 << 1463137832.42356300 Multipole moments (6.14406s) stopped
T02 >> 1463137832.42358589 Normalize (2.96726s) started
T02 << 1463137832.42929101 Normalize (2.97296s) stopped
T02 >> 1463137832.42939591 Mix (181.53347s) started
T02 << 1463137832.86022091 Mix (181.96429s) stopped
T02 << 1463137832.86028600 Density (8844.77459s) stopped
T02 >> 1463137832.86031699 Hamiltonian (24223.15134s) started
T02 >> 1463137832.86033297 vbar (11.24398s) started
T02 << 1463137832.89055800 vbar (11.27421s) stopped
T02 >> 1463137832.89069605 XC 3D grid (12946.71703s) started
T02 >> 1463137833.34057498 van der Waals (12525.30016s) started
T02 >> 1463137833.44623804 semilocal (2520.25772s) started
T02 << 1463137838.93742609 semilocal (2525.74891s) stopped
T02 >> 1463137839.00820398 redistribute (1277.05784s) started
T02 << 1463137839.91636896 redistribute (1277.96601s) stopped
T02 >> 1463137839.91653490 libvdwxc nonlocal (8645.50485s) started
T02 << 1463137858.59552193 libvdwxc nonlocal (8664.18383s) stopped
T02 >> 1463137858.59560895 redistribute (1277.96604s) started
T02 << 1463137860.28856707 redistribute (1279.65900s) stopped
T02 << 1463137860.28999090 van der Waals (12552.24958s) stopped
T02 << 1463137860.71323299 XC 3D grid (12974.53957s) stopped
T02 >> 1463137860.71328497 Poisson (2339.66813s) started
T02 << 1463137865.14683700 Poisson (2344.10169s) stopped
T02 >> 1463137865.14690995 Hartree integrate/restrict (177.44003s) started
T02 << 1463137865.18810010 Hartree integrate/restrict (177.48122s) stopped
T02 >> 1463137865.18816590 Hartree integrate/restrict (177.48126s) started
T02 << 1463137865.51864910 Hartree integrate/restrict (177.81175s) stopped
T02 >> 1463137865.51876307 Atomic (4865.96841s) started
T02 >> 1463137865.52376699 XC Correction (0.01727s) started
T02 << 1463137865.52378988 XC Correction (0.01729s) stopped
T02 << 1463137877.70737600 Atomic (4878.15702s) stopped
T02 >> 1463137877.70752597 Communicate (3881.97671s) started
T02 << 1463137889.65196800 Communicate (3893.92116s) stopped
T02 << 1463137889.65201402 Hamiltonian (24279.94304s) stopped
T02 >> 1463137889.65204191 LCAO eigensolver (39646.82522s) started
T02 >> 1463137889.65205598 Potential matrix (830.62456s) started
T02 << 1463137891.06880093 Potential matrix (832.04130s) stopped
T02 >> 1463137891.06888700 DistributedAtomicCorrection (462.62461s) started
T02 << 1463137891.91615796 DistributedAtomicCorrection (463.47188s) stopped
T02 >> 1463137891.91629791 Distribute overlap matrix (4137.11829s) started
T02 >> 1463137891.91632390 blocked summation (3198.27001s) started
T02 << 1463137898.48628712 blocked summation (3204.83997s) stopped
T02 >> 1463137898.49632907 Scalapack redistribute (933.28461s) started
T02 << 1463137899.30499506 Scalapack redistribute (934.09327s) stopped
T02 << 1463137899.30510497 Distribute overlap matrix (4144.50710s) stopped
T02 >> 1463137899.30963802 Blacs Orbital Layouts (32594.12065s) started
T02 >> 1463137899.31776810 General diagonalize (32410.71424s) started
T02 << 1463137956.61959791 General diagonalize (32468.01607s) stopped
T02 >> 1463137956.61964607 Redistribute coefs (2.82786s) started
T02 << 1463137956.62480211 Redistribute coefs (2.83301s) stopped
T02 >> 1463137956.62484097 Send coefs to domains (175.59840s) started
T02 << 1463137956.89188910 Send coefs to domains (175.86544s) stopped
T02 << 1463137956.89232802 Blacs Orbital Layouts (32651.70334s) stopped
T02 >> 1463137956.89236689 Calculate projections (1619.54655s) started
T02 << 1463137959.75451303 Calculate projections (1622.40869s) stopped
T02 << 1463137959.75489211 LCAO eigensolver (39716.92808s) stopped
T02 << 1463137960.86474490 SCF-cycle (73557.63423s) stopped
T02 >> 1463137965.34970093 Force calculation (9536.46957s) started
T02 >> 1463137965.34974003 LCAO forces (7691.76052s) started
T02 >> 1463137965.35007191 Initial (0.00251s) started
T02 << 1463137965.35008311 Initial (0.00253s) stopped
T02 >> 1463137965.35744810 Get density matrix (4102.54125s) started
T02 << 1463137974.55149293 Get density matrix (4111.73530s) stopped
T02 >> 1463137974.55153489 Potential (1070.42784s) started
T02 << 1463137984.22038794 Potential (1080.09669s) stopped
T02 >> 1463137984.22044802 Get density matrix (4111.73533s) started
T02 << 1463138012.88650203 Get density matrix (4140.40138s) stopped
T02 >> 1463138012.88655901 Prepare TCI loop (299.61577s) started
T02 >> 1463138012.88710904 Get neighbors (240.64998s) started
T02 << 1463138014.96105194 Get neighbors (242.72392s) stopped
T02 >> 1463138014.96144199 broadcast dH (58.83617s) started
T02 << 1463138015.91326904 broadcast dH (59.78800s) stopped
T02 << 1463138015.91331291 Prepare TCI loop (302.64252s) stopped
T02 >> 1463138015.91333199 Not so complicated loop (712.08098s) started
T02 << 1463138022.19731998 Not so complicated loop (718.36497s) stopped
T02 >> 1463138022.32467794 Complicated loop (1489.94105s) started
T02 << 1463138035.58457899 Complicated loop (1503.20095s) stopped
T02 >> 1463138035.60020399 Wait for sum (0.01207s) started
T02 << 1463138035.60029888 Wait for sum (0.01216s) stopped
T02 << 1463138035.60031509 LCAO forces (7762.01110s) stopped
T02 << 1463138053.13179493 Force calculation (9624.25167s) stopped
T02 >> 1463138053.15030789 Initialization (15956.70295s) started
T02 << 1463138053.15048504 Initialization (15956.70313s) stopped
T02 >> 1463138053.15076399 Initialization (15956.70315s) started
T02 << 1463138053.15090108 Initialization (15956.70328s) stopped
T02 >> 1463138053.15103412 Initialization (15956.70330s) started
T02 << 1463138053.15116692 Initialization (15956.70343s) stopped
T02 >> 1463138073.42896509 Initialization (15956.70345s) started
T02 >> 1463138073.58827209 Basic WFS set positions (15.80842s) started
T02 >> 1463138073.58829689 Redistribute (0.04510s) started
T02 << 1463138073.58842802 Redistribute (0.04523s) stopped
T02 << 1463138073.76281905 Basic WFS set positions (15.98296s) stopped
T02 >> 1463138073.76286888 Basis functions set positions (251.06547s) started
T02 << 1463138076.10634089 Basis functions set positions (253.40894s) stopped
T02 >> 1463138076.10994506 TCI: Calculate S, T, P (2358.93121s) started
T02 << 1463138100.87193704 TCI: Calculate S, T, P (2383.69320s) stopped
T02 >> 1463138100.87204504 blocked summation (4500.77450s) started
T02 << 1463138151.51880503 blocked summation (4551.42126s) stopped
T02 >> 1463138151.52771592 Scalapack redistribute (587.80376s) started
T02 << 1463138154.76227903 Scalapack redistribute (591.03833s) stopped
T02 >> 1463138154.76330209 blocked summation (4551.42130s) started
T02 << 1463138155.73735404 blocked summation (4552.39535s) stopped
T02 >> 1463138155.74651408 Scalapack redistribute (591.03836s) started
T02 << 1463138156.03529692 Scalapack redistribute (591.32715s) stopped
T02 >> 1463138156.03726792 Redistribute (0.16567s) started
T02 << 1463138156.03806210 Redistribute (0.16647s) stopped
T02 >> 1463138157.98500490 Redistribute (0.16648s) started
T02 << 1463138157.98561597 Redistribute (0.16710s) stopped
T02 >> 1463138157.99970388 LCAO WFS Initialize (8019.18971s) started
T02 >> 1463138157.99976707 Density initialize from wavefunctions (1597.87352s) started
T02 >> 1463138158.00504994 Calculate density matrix (1096.41536s) started
T02 << 1463138167.85643411 Calculate density matrix (1106.26675s) stopped
T02 >> 1463138167.85648704 Construct density (147.17304s) started
T02 << 1463138169.18683505 Construct density (148.50339s) stopped
T02 >> 1463138169.20113611 Symmetrize density (0.00903s) started
T02 << 1463138169.20118999 Symmetrize density (0.00908s) stopped
T02 << 1463138172.37995100 Density initialize from wavefunctions (1612.25370s) stopped
T02 >> 1463138172.38019300 Hamiltonian (6420.30235s) started
T02 >> 1463138172.38020992 vbar (2.71010s) started
T02 << 1463138172.40361190 vbar (2.73350s) stopped
T02 >> 1463138172.40385294 XC 3D grid (3082.08056s) started
T02 >> 1463138172.86131096 van der Waals (2982.19894s) started
T02 >> 1463138172.96334410 semilocal (605.48122s) started
T02 << 1463138178.41052604 semilocal (610.92840s) stopped
T02 >> 1463138178.49137211 redistribute (295.80448s) started
T02 << 1463138179.42585111 redistribute (296.73896s) stopped
T02 >> 1463138179.42592406 libvdwxc nonlocal (2061.29428s) started
T02 << 1463138197.69660306 libvdwxc nonlocal (2079.56496s) stopped
T02 >> 1463138197.69668794 redistribute (296.73902s) started
T02 << 1463138199.65221500 redistribute (298.69454s) stopped
T02 << 1463138199.65341306 van der Waals (3008.99104s) stopped
T02 << 1463138200.07899690 XC 3D grid (3109.75571s) stopped
T02 >> 1463138200.07903910 Poisson (1124.82183s) started
T02 << 1463138209.47746801 Poisson (1134.22025s) stopped
T02 >> 1463138209.47757506 Hartree integrate/restrict (42.52156s) started
T02 << 1463138209.51289296 Hartree integrate/restrict (42.55688s) stopped
T02 >> 1463138209.51303697 Hartree integrate/restrict (42.55698s) started
T02 << 1463138209.85000110 Hartree integrate/restrict (42.89394s) stopped
T02 >> 1463138209.85008502 Atomic (1222.17408s) started
T02 >> 1463138209.85387707 XC Correction (0.00437s) started
T02 << 1463138209.85390210 XC Correction (0.00440s) stopped
T02 << 1463138222.63777399 Atomic (1234.96177s) stopped
T02 >> 1463138222.63796401 Communicate (945.92964s) started
T02 << 1463138235.39529109 Communicate (958.68696s) stopped
T02 << 1463138235.39532304 Hamiltonian (6483.31748s) stopped
T02 << 1463138235.39533710 LCAO WFS Initialize (8096.58534s) stopped
T02 << 1463138235.40776706 Initialization (16118.68225s) stopped
T02 >> 1463138235.43575311 SCF-cycle (73557.63425s) started
T02 >> 1463138235.43580699 LCAO eigensolver (39716.92809s) started
T02 >> 1463138235.43582106 Potential matrix (832.04135s) started
T02 << 1463138236.86157703 Potential matrix (833.46711s) stopped
T02 >> 1463138236.86164999 DistributedAtomicCorrection (463.47192s) started
T02 << 1463138237.70071793 DistributedAtomicCorrection (464.31099s) stopped
T02 >> 1463138237.70076299 Distribute overlap matrix (4144.50711s) started
T02 >> 1463138237.70084906 blocked summation (3204.84001s) started
T02 << 1463138244.86293793 blocked summation (3212.00210s) stopped
T02 >> 1463138244.87278104 Scalapack redistribute (934.09334s) started
T02 << 1463138245.19517899 Scalapack redistribute (934.41573s) stopped
T02 << 1463138245.19525194 Distribute overlap matrix (4152.00160s) stopped
T02 >> 1463138245.20075011 Blacs Orbital Layouts (32651.70335s) started
T02 >> 1463138245.20875692 General diagonalize (32468.01611s) started
T02 << 1463138304.62207103 General diagonalize (32527.42942s) stopped
T02 >> 1463138304.62211609 Redistribute coefs (2.83304s) started
T02 << 1463138304.62673593 Redistribute coefs (2.83766s) stopped
T02 >> 1463138304.62677503 Send coefs to domains (175.86548s) started
T02 << 1463138304.89715195 Send coefs to domains (176.13586s) stopped
T02 << 1463138304.89734602 Blacs Orbital Layouts (32711.39995s) stopped
T02 >> 1463138304.89737391 Calculate projections (1622.40874s) started
T02 << 1463138307.75342894 Calculate projections (1625.26480s) stopped
T02 << 1463138307.75361300 LCAO eigensolver (39789.24590s) stopped
T02 >> 1463138308.85233212 Density (8844.77460s) started
T02 >> 1463138308.85234690 Pseudo density (7305.59320s) started
T02 >> 1463138308.85534501 Calculate density matrix (6670.74994s) started
T02 << 1463138323.16485095 Calculate density matrix (6685.05944s) stopped
T02 >> 1463138323.16490412 Construct density (625.41831s) started
T02 << 1463138324.53838491 Construct density (626.79179s) stopped
T02 >> 1463138324.55268693 Symmetrize density (0.03848s) started
T02 << 1463138324.55274510 Symmetrize density (0.03854s) stopped
T02 << 1463138324.55462694 Pseudo density (7321.29548s) stopped
T02 >> 1463138324.55468512 Atomic density matrices (1348.06122s) started
T02 << 1463138327.40021396 Atomic density matrices (1350.90674s) stopped
T02 >> 1463138327.40026402 Multipole moments (6.14408s) started
T02 << 1463138327.41648507 Multipole moments (6.16030s) stopped
T02 >> 1463138327.41650891 Normalize (2.97305s) started
T02 << 1463138327.42241812 Normalize (2.97895s) stopped
T02 >> 1463138327.42246699 Mix (181.96435s) started
T02 << 1463138327.77548289 Mix (182.31737s) stopped
T02 << 1463138327.77552891 Density (8863.69780s) stopped
T02 >> 1463138327.77555609 Hamiltonian (24279.94305s) started
T02 >> 1463138327.77557111 vbar (11.27428s) started
T02 << 1463138327.79281402 vbar (11.29152s) stopped
T02 >> 1463138327.79292107 XC 3D grid (12974.53961s) started
T02 >> 1463138328.29171705 van der Waals (12552.24965s) started
T02 >> 1463138328.39391494 semilocal (2525.74898s) started
T02 << 1463138333.73817801 semilocal (2531.09324s) stopped
T02 >> 1463138333.80741596 redistribute (1279.65908s) started
T02 << 1463138334.86681509 redistribute (1280.71848s) stopped
T02 >> 1463138334.86693406 libvdwxc nonlocal (8664.18389s) started
T02 << 1463138353.08565402 libvdwxc nonlocal (8682.40261s) stopped
T02 >> 1463138353.08570099 redistribute (1280.71851s) started
T02 << 1463138355.95668888 redistribute (1283.58950s) stopped
T02 << 1463138355.95810795 van der Waals (12579.91604s) stopped
T02 << 1463138356.37814307 XC 3D grid (13003.12483s) stopped
T02 >> 1463138356.37818599 Poisson (2344.10174s) started
T02 << 1463138360.74902606 Poisson (2348.47258s) stopped
T02 >> 1463138360.74914598 Hartree integrate/restrict (177.81180s) started
T02 << 1463138360.78468800 Hartree integrate/restrict (177.84734s) stopped
T02 >> 1463138360.78483701 Hartree integrate/restrict (177.84744s) started
T02 << 1463138361.11960602 Hartree integrate/restrict (178.18221s) stopped
T02 >> 1463138361.11972499 Atomic (4878.15705s) started
T02 >> 1463138361.12279892 XC Correction (0.01730s) started
T02 << 1463138361.12282205 XC Correction (0.01733s) stopped
T02 << 1463138373.93260193 Atomic (4890.96993s) stopped
T02 >> 1463138373.93273497 Communicate (3893.92119s) started
T02 << 1463138386.60273910 Communicate (3906.59119s) stopped
T02 << 1463138386.60277700 Hamiltonian (24338.77027s) stopped
T02 >> 1463138386.60280204 LCAO eigensolver (39789.24592s) started
T02 >> 1463138386.60281491 Potential matrix (833.46715s) started
T02 << 1463138388.02228308 Potential matrix (834.88662s) stopped
T02 >> 1463138388.02235293 DistributedAtomicCorrection (464.31103s) started
T02 << 1463138388.85491300 DistributedAtomicCorrection (465.14359s) stopped
T02 >> 1463138388.85502410 Distribute overlap matrix (4152.00162s) started
T02 >> 1463138388.85504794 blocked summation (3212.00213s) started
T02 << 1463138396.01584792 blocked summation (3219.16293s) stopped
T02 >> 1463138396.02626109 Scalapack redistribute (934.41577s) started
T02 << 1463138396.36536193 Scalapack redistribute (934.75487s) stopped
T02 << 1463138396.36545491 Distribute overlap matrix (4159.51205s) stopped
T02 >> 1463138396.36948490 Blacs Orbital Layouts (32711.39997s) started
T02 >> 1463138396.37743211 General diagonalize (32527.42946s) started
T02 << 1463138452.56859803 General diagonalize (32583.62062s) stopped
T02 >> 1463138452.56864595 Redistribute coefs (2.83769s) started
T02 << 1463138452.57282901 Redistribute coefs (2.84188s) stopped
T02 >> 1463138452.57286811 Send coefs to domains (176.13589s) started
T02 << 1463138453.12145400 Send coefs to domains (176.68448s) stopped
T02 << 1463138453.12171102 Blacs Orbital Layouts (32768.15219s) stopped
T02 >> 1463138453.12175989 Calculate projections (1625.26484s) started
T02 << 1463138455.98011708 Calculate projections (1628.12320s) stopped
T02 << 1463138455.98030496 LCAO eigensolver (39858.62342s) stopped
T02 >> 1463138457.07497597 Density (8863.69781s) started
T02 >> 1463138457.07499099 Pseudo density (7321.29552s) started
T02 >> 1463138457.07791305 Calculate density matrix (6685.05948s) started
T02 << 1463138471.48302197 Calculate density matrix (6699.46459s) stopped
T02 >> 1463138471.48307896 Construct density (626.79184s) started
T02 << 1463138472.85267401 Construct density (628.16144s) stopped
T02 >> 1463138472.86706591 Symmetrize density (0.03855s) started
T02 << 1463138472.86714196 Symmetrize density (0.03863s) stopped
T02 << 1463138472.86904311 Pseudo density (7337.08958s) stopped
T02 >> 1463138472.86909890 Atomic density matrices (1350.90677s) started
T02 << 1463138475.75665808 Atomic density matrices (1353.79433s) stopped
T02 >> 1463138475.75670695 Multipole moments (6.16032s) started
T02 << 1463138475.77288508 Multipole moments (6.17650s) stopped
T02 >> 1463138475.77290893 Normalize (2.97899s) started
T02 << 1463138475.77871609 Normalize (2.98480s) stopped
T02 >> 1463138475.77879691 Mix (182.31741s) started
T02 << 1463138476.15675402 Mix (182.69537s) stopped
T02 << 1463138476.15684199 Density (8882.77968s) stopped
T02 >> 1463138476.15687895 Hamiltonian (24338.77029s) started
T02 >> 1463138476.15689707 vbar (11.29158s) started
T02 << 1463138476.17723489 vbar (11.31192s) stopped
T02 >> 1463138476.17735600 XC 3D grid (13003.12486s) started
T02 >> 1463138476.71750093 van der Waals (12579.91609s) started
T02 >> 1463138476.81860995 semilocal (2531.09333s) started
T02 << 1463138482.19466090 semilocal (2536.46938s) stopped
T02 >> 1463138482.26907396 redistribute (1283.58954s) started
T02 << 1463138483.29003096 redistribute (1284.61050s) stopped
T02 >> 1463138483.29014993 libvdwxc nonlocal (8682.40264s) started
T02 << 1463138501.58831000 libvdwxc nonlocal (8700.70080s) stopped
T02 >> 1463138501.58837199 redistribute (1284.61053s) started
T02 << 1463138503.40443492 redistribute (1286.42659s) stopped
T02 << 1463138503.40579295 van der Waals (12606.60438s) stopped
T02 << 1463138503.82680011 XC 3D grid (13030.77431s) stopped
T02 >> 1463138503.82684588 Poisson (2348.47267s) started
T02 << 1463138508.20175791 Poisson (2352.84758s) stopped
T02 >> 1463138508.20183992 Hartree integrate/restrict (178.18227s) started
T02 << 1463138508.24303007 Hartree integrate/restrict (178.22346s) stopped
T02 >> 1463138508.24307990 Hartree integrate/restrict (178.22349s) started
T02 << 1463138508.57359695 Hartree integrate/restrict (178.55401s) stopped
T02 >> 1463138508.57369304 Atomic (4890.96995s) started
T02 >> 1463138508.57709908 XC Correction (0.01734s) started
T02 << 1463138508.57712698 XC Correction (0.01737s) stopped
T02 << 1463138521.40264297 Atomic (4903.79890s) stopped
T02 >> 1463138521.40279794 Communicate (3906.59122s) started
T02 << 1463138534.28537703 Communicate (3919.47380s) stopped
T02 << 1463138534.28541803 Hamiltonian (24396.89883s) stopped
T02 >> 1463138534.28544497 LCAO eigensolver (39858.62344s) started
T02 >> 1463138534.28545904 Potential matrix (834.88666s) started
T02 << 1463138535.71230006 Potential matrix (836.31350s) stopped
T02 >> 1463138535.71238708 DistributedAtomicCorrection (465.14362s) started
T02 << 1463138536.57508802 DistributedAtomicCorrection (466.00632s) stopped
T02 >> 1463138536.57522988 Distribute overlap matrix (4159.51206s) started
T02 >> 1463138536.57525706 blocked summation (3219.16296s) started
T02 << 1463138543.80190492 blocked summation (3226.38961s) stopped
T02 >> 1463138543.81133008 Scalapack redistribute (934.75493s) started
T02 << 1463138544.10135794 Scalapack redistribute (935.04495s) stopped
T02 << 1463138544.10146499 Distribute overlap matrix (4167.03829s) stopped
T02 >> 1463138544.10591698 Blacs Orbital Layouts (32768.15221s) started
T02 >> 1463138544.11357498 General diagonalize (32583.62066s) started
T02 << 1463138602.10218501 General diagonalize (32641.60927s) stopped
T02 >> 1463138602.10223389 Redistribute coefs (2.84191s) started
T02 << 1463138602.10693693 Redistribute coefs (2.84661s) stopped
T02 >> 1463138602.10697508 Send coefs to domains (176.68451s) started
T02 << 1463138602.24095011 Send coefs to domains (176.81849s) stopped
T02 << 1463138602.24117208 Blacs Orbital Layouts (32826.28747s) stopped
T02 >> 1463138602.24120903 Calculate projections (1628.12325s) started
T02 << 1463138605.09586310 Calculate projections (1630.97790s) stopped
T02 << 1463138605.09628296 LCAO eigensolver (39929.43428s) stopped
T02 >> 1463138606.19715691 Density (8882.77969s) started
T02 >> 1463138606.19717193 Pseudo density (7337.08962s) started
T02 >> 1463138606.20011592 Calculate density matrix (6699.46463s) started
T02 << 1463138620.48434210 Calculate density matrix (6713.74885s) stopped
T02 >> 1463138620.48439598 Construct density (628.16149s) started
T02 << 1463138621.86009407 Construct density (629.53719s) stopped
T02 >> 1463138621.87423396 Symmetrize density (0.03865s) started
T02 << 1463138621.87428999 Symmetrize density (0.03871s) stopped
T02 << 1463138621.87624311 Pseudo density (7352.76869s) stopped
T02 >> 1463138621.87629795 Atomic density matrices (1353.79435s) started
T02 << 1463138624.74689603 Atomic density matrices (1356.66495s) stopped
T02 >> 1463138624.74694610 Multipole moments (6.17651s) started
T02 << 1463138624.76302910 Multipole moments (6.19260s) stopped
T02 >> 1463138624.76305294 Normalize (2.98486s) started
T02 << 1463138624.76886511 Normalize (2.99067s) stopped
T02 >> 1463138624.76892400 Mix (182.69546s) started
T02 << 1463138625.12506008 Mix (183.05159s) stopped
T02 << 1463138625.12511396 Density (8901.70765s) stopped
T02 >> 1463138625.12513995 Hamiltonian (24396.89884s) started
T02 >> 1463138625.12515402 vbar (11.31199s) started
T02 << 1463138625.14304996 vbar (11.32989s) stopped
T02 >> 1463138625.14313793 XC 3D grid (13030.77434s) started
T02 >> 1463138625.71232295 van der Waals (12606.60443s) started
T02 >> 1463138625.81368399 semilocal (2536.46947s) started
T02 << 1463138631.14966893 semilocal (2541.80545s) stopped
T02 >> 1463138631.22345996 redistribute (1286.42665s) started
T02 << 1463138632.23959088 redistribute (1287.44278s) stopped
T02 >> 1463138632.23971391 libvdwxc nonlocal (8700.70085s) started
T02 << 1463138651.11641598 libvdwxc nonlocal (8719.57755s) stopped
T02 >> 1463138651.11646390 redistribute (1287.44281s) started
T02 << 1463138653.04693198 redistribute (1289.37328s) stopped
T02 << 1463138653.04833603 van der Waals (12633.94044s) stopped
T02 << 1463138653.46722102 XC 3D grid (13059.09842s) stopped
T02 >> 1463138653.46726394 Poisson (2352.84764s) started
T02 << 1463138657.86573005 Poisson (2357.24611s) stopped
T02 >> 1463138657.86584091 Hartree integrate/restrict (178.55405s) started
T02 << 1463138657.90217400 Hartree integrate/restrict (178.59038s) stopped
T02 >> 1463138657.90231895 Hartree integrate/restrict (178.59048s) started
T02 << 1463138658.26291704 Hartree integrate/restrict (178.95108s) stopped
T02 >> 1463138658.26299906 Atomic (4903.79894s) started
T02 >> 1463138658.26586509 XC Correction (0.01738s) started
T02 << 1463138658.26588607 XC Correction (0.01740s) stopped
T02 << 1463138671.02912593 Atomic (4916.56506s) stopped
T02 >> 1463138671.02925491 Communicate (3919.47382s) started
T02 << 1463138683.87984896 Communicate (3932.32442s) stopped
T02 << 1463138683.87988496 Hamiltonian (24455.65358s) stopped
T02 >> 1463138683.87990999 LCAO eigensolver (39929.43430s) started
T02 >> 1463138683.87992191 Potential matrix (836.31355s) started
T02 << 1463138685.30423307 Potential matrix (837.73786s) stopped
T02 >> 1463138685.30430102 DistributedAtomicCorrection (466.00637s) started
T02 << 1463138686.14819098 DistributedAtomicCorrection (466.85026s) stopped
T02 >> 1463138686.14830089 Distribute overlap matrix (4167.03831s) started
T02 >> 1463138686.14832401 blocked summation (3226.38965s) started
T02 << 1463138693.38694191 blocked summation (3233.62826s) stopped
T02 >> 1463138693.39718103 Scalapack redistribute (935.04501s) started
T02 << 1463138693.68615603 Scalapack redistribute (935.33399s) stopped
T02 << 1463138693.68625903 Distribute overlap matrix (4174.57627s) stopped
T02 >> 1463138693.69055009 Blacs Orbital Layouts (32826.28749s) started
T02 >> 1463138693.69855499 General diagonalize (32641.60931s) started
T02 << 1463138749.65480709 General diagonalize (32697.56556s) stopped
T02 >> 1463138749.65486002 Redistribute coefs (2.84664s) started
T02 << 1463138749.65994596 Redistribute coefs (2.85173s) stopped
T02 >> 1463138749.65999389 Send coefs to domains (176.81852s) started
T02 << 1463138750.06940508 Send coefs to domains (177.22793s) stopped
T02 << 1463138750.06971908 Blacs Orbital Layouts (32882.66666s) stopped
T02 >> 1463138750.06981206 Calculate projections (1630.97795s) started
T02 << 1463138752.93237901 Calculate projections (1633.84052s) stopped
T02 << 1463138752.93282199 LCAO eigensolver (39998.48721s) stopped
T02 >> 1463138754.02574492 Density (8901.70766s) started
T02 >> 1463138754.02576208 Pseudo density (7352.76874s) started
T02 >> 1463138754.02868104 Calculate density matrix (6713.74889s) started
T02 << 1463138768.96331596 Calculate density matrix (6728.68352s) stopped
T02 >> 1463138768.96338701 Construct density (629.53724s) started
T02 << 1463138770.34312391 Construct density (630.91698s) stopped
T02 >> 1463138770.35952091 Symmetrize density (0.03872s) started
T02 << 1463138770.35959005 Symmetrize density (0.03879s) stopped
T02 << 1463138770.36188102 Pseudo density (7369.10485s) stopped
T02 >> 1463138770.36194801 Atomic density matrices (1356.66498s) started
T02 << 1463138773.22259593 Atomic density matrices (1359.52562s) stopped
T02 >> 1463138773.22265291 Multipole moments (6.19261s) started
T02 << 1463138773.23848510 Multipole moments (6.20844s) stopped
T02 >> 1463138773.23850894 Normalize (2.99072s) started
T02 << 1463138773.24466395 Normalize (2.99687s) stopped
T02 >> 1463138773.24471307 Mix (183.05165s) started
T02 << 1463138773.67847610 Mix (183.48541s) stopped
T02 << 1463138773.67851591 Density (8921.36043s) stopped
T02 >> 1463138773.67854404 Hamiltonian (24455.65360s) started
T02 >> 1463138773.67855906 vbar (11.32994s) started
T02 << 1463138773.70621204 vbar (11.35759s) stopped
T02 >> 1463138773.70640802 XC 3D grid (13059.09846s) started
T02 >> 1463138774.16557288 van der Waals (12633.94049s) started
T02 >> 1463138774.27525401 semilocal (2541.80555s) started
T02 << 1463138779.72861099 semilocal (2547.25891s) stopped
T02 >> 1463138779.79698110 redistribute (1289.37332s) started
T02 << 1463138780.70921898 redistribute (1290.28556s) stopped
T02 >> 1463138780.70938802 libvdwxc nonlocal (8719.57758s) started
T02 << 1463138799.73396397 libvdwxc nonlocal (8738.60216s) stopped
T02 >> 1463138799.73403692 redistribute (1290.28559s) started
T02 << 1463138802.15017891 redistribute (1292.70174s) stopped
T02 << 1463138802.15197992 van der Waals (12661.92690s) stopped
T02 << 1463138802.56294990 XC 3D grid (13087.95500s) stopped
T02 >> 1463138802.56299710 Poisson (2357.24620s) started
T02 << 1463138807.15311003 Poisson (2361.83631s) stopped
T02 >> 1463138807.15324998 Hartree integrate/restrict (178.95112s) started
T02 << 1463138807.19220090 Hartree integrate/restrict (178.99007s) stopped
T02 >> 1463138807.19227600 Hartree integrate/restrict (178.99012s) started
T02 << 1463138807.54468608 Hartree integrate/restrict (179.34253s) stopped
T02 >> 1463138807.54478097 Atomic (4916.56509s) started
T02 >> 1463138807.54833007 XC Correction (0.01742s) started
T02 << 1463138807.54836297 XC Correction (0.01745s) stopped
T02 << 1463138819.78118396 Atomic (4928.80149s) stopped
T02 >> 1463138819.78133297 Communicate (3932.32444s) started
T02 << 1463138832.31143999 Communicate (3944.85455s) stopped
T02 << 1463138832.31148291 Hamiltonian (24514.28654s) stopped
T02 >> 1463138832.31151104 LCAO eigensolver (39998.48723s) started
T02 >> 1463138832.31152391 Potential matrix (837.73789s) started
T02 << 1463138833.73948097 Potential matrix (839.16585s) stopped
T02 >> 1463138833.73956800 DistributedAtomicCorrection (466.85029s) started
T02 << 1463138834.58651304 DistributedAtomicCorrection (467.69724s) stopped
T02 >> 1463138834.58665299 Distribute overlap matrix (4174.57628s) started
T02 >> 1463138834.58668303 blocked summation (3233.62829s) started
T02 << 1463138841.93121099 blocked summation (3240.97282s) stopped
T02 >> 1463138841.94088507 Scalapack redistribute (935.33405s) started
T02 << 1463138842.22995400 Scalapack redistribute (935.62312s) stopped
T02 << 1463138842.23005700 Distribute overlap matrix (4182.21968s) stopped
T02 >> 1463138842.23444891 Blacs Orbital Layouts (32882.66673s) started
T02 >> 1463138842.24209309 General diagonalize (32697.56560s) started
T02 << 1463138901.45814705 General diagonalize (32756.78166s) stopped
T02 >> 1463138901.45820093 Redistribute coefs (2.85176s) started
T02 << 1463138901.46298695 Redistribute coefs (2.85655s) stopped
T02 >> 1463138901.46305490 Send coefs to domains (177.22798s) started
T02 << 1463138901.76740909 Send coefs to domains (177.53233s) stopped
T02 << 1463138901.76767397 Blacs Orbital Layouts (32942.19995s) stopped
T02 >> 1463138901.76772189 Calculate projections (1633.84058s) started
T02 << 1463138904.63449502 Calculate projections (1636.70735s) stopped
T02 << 1463138904.63485003 LCAO eigensolver (40070.81057s) stopped
T02 << 1463138905.72036409 SCF-cycle (74227.91886s) stopped
T02 >> 1463138910.65387702 Force calculation (9624.25169s) started
T02 >> 1463138910.65391588 LCAO forces (7762.01111s) started
T02 >> 1463138910.65426207 Initial (0.00254s) started
T02 << 1463138910.65427303 Initial (0.00255s) stopped
T02 >> 1463138910.66169596 Get density matrix (4140.40142s) started
T02 << 1463138919.85400200 Get density matrix (4149.59372s) stopped
T02 >> 1463138919.85408807 Potential (1080.09673s) started
T02 << 1463138929.57473493 Potential (1089.81738s) stopped
T02 >> 1463138929.57480502 Get density matrix (4149.59379s) started
T02 << 1463138958.62709808 Get density matrix (4178.64609s) stopped
T02 >> 1463138958.62718201 Prepare TCI loop (302.64253s) started
T02 >> 1463138958.62795591 Get neighbors (242.72396s) started
T02 << 1463138961.01338601 Get neighbors (245.10939s) stopped
T02 >> 1463138961.01381302 broadcast dH (59.78802s) started
T02 << 1463138961.86214209 broadcast dH (60.63635s) stopped
T02 << 1463138961.86219096 Prepare TCI loop (305.87754s) stopped
T02 >> 1463138961.86221099 Not so complicated loop (718.36500s) started
T02 << 1463138968.55853510 Not so complicated loop (725.06133s) stopped
T02 >> 1463138968.71119809 Complicated loop (1503.20098s) started
T02 << 1463138982.61145306 Complicated loop (1517.10124s) stopped
T02 >> 1463138982.62490106 Wait for sum (0.01218s) started
T02 << 1463138982.62500310 Wait for sum (0.01228s) stopped
T02 << 1463138982.62501693 LCAO forces (7833.98221s) stopped
T02 << 1463138998.87219405 Force calculation (9712.47001s) stopped
T02 >> 1463138998.89225507 Initialization (16118.68227s) started
T02 << 1463138998.89245009 Initialization (16118.68247s) stopped
T02 >> 1463138998.89272499 Initialization (16118.68248s) started
T02 << 1463138998.89286208 Initialization (16118.68262s) stopped
T02 >> 1463138998.89299798 Initialization (16118.68264s) started
T02 << 1463138998.89313102 Initialization (16118.68277s) stopped
T02 >> 1463139019.27035809 Initialization (16118.68279s) started
T02 >> 1463139019.31765008 Basic WFS set positions (15.98300s) started
T02 >> 1463139019.31768394 Redistribute (0.04524s) started
T02 << 1463139019.32250094 Redistribute (0.05006s) stopped
T02 << 1463139019.49427605 Basic WFS set positions (16.15962s) stopped
T02 >> 1463139019.49432993 Basis functions set positions (253.40897s) started
T02 << 1463139022.00665808 Basis functions set positions (255.92130s) stopped
T02 >> 1463139022.01178694 TCI: Calculate S, T, P (2383.69323s) started
T02 << 1463139044.90990090 TCI: Calculate S, T, P (2406.59135s) stopped
T02 >> 1463139044.91005492 blocked summation (4552.39539s) started
T02 << 1463139096.46175408 blocked summation (4603.94709s) stopped
T02 >> 1463139096.47092295 Scalapack redistribute (591.32718s) started
T02 << 1463139105.67262697 Scalapack redistribute (600.52889s) stopped
T02 >> 1463139105.67365408 blocked summation (4603.94713s) started
T02 << 1463139106.78063297 blocked summation (4605.05411s) stopped
T02 >> 1463139106.78994107 Scalapack redistribute (600.52896s) started
T02 << 1463139107.06836200 Scalapack redistribute (600.80738s) stopped
T02 >> 1463139107.07087111 Redistribute (0.16712s) started
T02 << 1463139107.07173705 Redistribute (0.16798s) stopped
T02 >> 1463139108.89672494 Redistribute (0.16800s) started
T02 << 1463139108.89750791 Redistribute (0.16879s) stopped
T02 >> 1463139108.91559792 LCAO WFS Initialize (8096.58536s) started
T02 >> 1463139108.91568899 Density initialize from wavefunctions (1612.25375s) started
T02 >> 1463139108.92067599 Calculate density matrix (1106.26678s) started
T02 << 1463139118.87976408 Calculate density matrix (1116.22587s) stopped
T02 >> 1463139118.87983990 Construct density (148.50344s) started
T02 << 1463139120.21235895 Construct density (149.83596s) stopped
T02 >> 1463139120.22688699 Symmetrize density (0.00910s) started
T02 << 1463139120.22695708 Symmetrize density (0.00917s) stopped
T02 << 1463139123.40078998 Density initialize from wavefunctions (1626.73885s) stopped
T02 >> 1463139123.40127397 Hamiltonian (6483.31750s) started
T02 >> 1463139123.40129709 vbar (2.73367s) started
T02 << 1463139123.42805600 vbar (2.76042s) stopped
T02 >> 1463139123.42812896 XC 3D grid (3109.75574s) started
T02 >> 1463139123.94746494 van der Waals (3008.99107s) started
T02 >> 1463139124.05175996 semilocal (610.92851s) started
T02 << 1463139129.53543305 semilocal (616.41218s) stopped
T02 >> 1463139129.60699391 redistribute (298.69460s) started
T02 << 1463139130.49458790 redistribute (299.58219s) stopped
T02 >> 1463139130.49464011 libvdwxc nonlocal (2079.56503s) started
T02 << 1463139149.05715895 libvdwxc nonlocal (2098.12755s) stopped
T02 >> 1463139149.05722690 redistribute (299.58223s) started
T02 << 1463139150.70596600 redistribute (301.23097s) stopped
T02 << 1463139150.70711398 van der Waals (3035.75072s) stopped
T02 << 1463139151.12872410 XC 3D grid (3137.45633s) stopped
T02 >> 1463139151.12878108 Poisson (1134.22034s) started
T02 << 1463139160.87713099 Poisson (1143.96869s) stopped
T02 >> 1463139160.87726212 Hartree integrate/restrict (42.89398s) started
T02 << 1463139160.91889000 Hartree integrate/restrict (42.93561s) stopped
T02 >> 1463139160.91894603 Hartree integrate/restrict (42.93565s) started
T02 << 1463139161.24665904 Hartree integrate/restrict (43.26336s) stopped
T02 >> 1463139161.24675393 Atomic (1234.96179s) started
T02 >> 1463139161.25132298 XC Correction (0.00441s) started
T02 << 1463139161.25135303 XC Correction (0.00444s) stopped
T02 << 1463139173.92744207 Atomic (1247.64248s) stopped
T02 >> 1463139173.92771006 Communicate (958.68699s) started
T02 << 1463139186.60091901 Communicate (971.36019s) stopped
T02 << 1463139186.60095501 Hamiltonian (6546.51718s) stopped
T02 << 1463139186.60096788 LCAO WFS Initialize (8174.27073s) stopped
T02 << 1463139186.61408496 Initialization (16286.02651s) stopped
T02 >> 1463139186.64430404 SCF-cycle (74227.91888s) started
T02 >> 1463139186.64436603 LCAO eigensolver (40070.81059s) started
T02 >> 1463139186.64438009 Potential matrix (839.16590s) started
T02 << 1463139188.07077599 Potential matrix (840.59230s) stopped
T02 >> 1463139188.07086301 DistributedAtomicCorrection (467.69728s) started
T02 << 1463139188.87044597 DistributedAtomicCorrection (468.49687s) stopped
T02 >> 1463139188.87049890 Distribute overlap matrix (4182.21970s) started
T02 >> 1463139188.87055492 blocked summation (3240.97286s) started
T02 << 1463139195.45040607 blocked summation (3247.55271s) stopped
T02 >> 1463139195.46017408 Scalapack redistribute (935.62318s) started
T02 << 1463139196.41988301 Scalapack redistribute (936.58289s) stopped
T02 << 1463139196.41997004 Distribute overlap matrix (4189.76917s) stopped
T02 >> 1463139196.42449498 Blacs Orbital Layouts (32942.19997s) started
T02 >> 1463139196.43218207 General diagonalize (32756.78170s) started
T02 << 1463139251.25761509 General diagonalize (32811.60713s) stopped
T02 >> 1463139251.25766993 Redistribute coefs (2.85660s) started
T02 << 1463139251.26300097 Redistribute coefs (2.86194s) stopped
T02 >> 1463139251.26306605 Send coefs to domains (177.53239s) started
T02 << 1463139251.61279893 Send coefs to domains (177.88212s) stopped
T02 << 1463139251.61300993 Blacs Orbital Layouts (32997.38849s) stopped
T02 >> 1463139251.61304498 Calculate projections (1636.70741s) started
T02 << 1463139254.42693996 Calculate projections (1639.52131s) stopped
T02 << 1463139254.42714405 LCAO eigensolver (40138.59337s) stopped
T02 >> 1463139255.57441401 Density (8921.36045s) started
T02 >> 1463139255.57443190 Pseudo density (7369.10491s) started
T02 >> 1463139255.57613611 Calculate density matrix (6728.68358s) started
T02 << 1463139269.90410089 Calculate density matrix (6743.01154s) stopped
T02 >> 1463139269.90416908 Construct density (630.91704s) started
T02 << 1463139271.23139000 Construct density (632.24426s) stopped
T02 >> 1463139271.24559999 Symmetrize density (0.03881s) started
T02 << 1463139271.24567199 Symmetrize density (0.03889s) stopped
T02 << 1463139271.24754691 Pseudo density (7384.77802s) stopped
T02 >> 1463139271.24761510 Atomic density matrices (1359.52565s) started
T02 << 1463139274.20082688 Atomic density matrices (1362.47886s) stopped
T02 >> 1463139274.20088196 Multipole moments (6.20846s) started
T02 << 1463139274.21821189 Multipole moments (6.22579s) stopped
T02 >> 1463139274.21823597 Normalize (2.99691s) started
T02 << 1463139274.22396898 Normalize (3.00264s) stopped
T02 >> 1463139274.22407293 Mix (183.48545s) started
T02 << 1463139274.69180107 Mix (183.95318s) stopped
T02 << 1463139274.69185495 Density (8940.47789s) stopped
T02 >> 1463139274.69187999 Hamiltonian (24514.28655s) started
T02 >> 1463139274.69189501 vbar (11.35769s) started
T02 << 1463139274.70868611 vbar (11.37449s) stopped
T02 >> 1463139274.70878005 XC 3D grid (13087.95504s) started
T02 >> 1463139275.09325099 van der Waals (12661.92703s) started
T02 >> 1463139275.20089293 semilocal (2547.25898s) started
T02 << 1463139280.54539800 semilocal (2552.60348s) stopped
T02 >> 1463139280.61594200 redistribute (1292.70183s) started
T02 << 1463139281.64933896 redistribute (1293.73522s) stopped
T02 >> 1463139281.64946508 libvdwxc nonlocal (8738.60221s) started
T02 << 1463139299.86556292 libvdwxc nonlocal (8756.81831s) stopped
T02 >> 1463139299.86562395 redistribute (1293.73526s) started
T02 << 1463139301.62101698 redistribute (1295.49065s) stopped
T02 << 1463139301.62227011 van der Waals (12688.45604s) stopped
T02 << 1463139302.04689789 XC 3D grid (13115.29315s) stopped
T02 >> 1463139302.04693890 Poisson (2361.83642s) started
T02 << 1463139306.40039802 Poisson (2366.18988s) stopped
T02 >> 1463139306.40051389 Hartree integrate/restrict (179.34257s) started
T02 << 1463139306.43680191 Hartree integrate/restrict (179.37886s) stopped
T02 >> 1463139306.43687892 Hartree integrate/restrict (179.37891s) started
T02 << 1463139306.77845693 Hartree integrate/restrict (179.72049s) stopped
T02 >> 1463139306.77854490 Atomic (4928.80153s) started
T02 >> 1463139306.78169394 XC Correction (0.01746s) started
T02 << 1463139306.78171897 XC Correction (0.01749s) stopped
T02 << 1463139319.48990297 Atomic (4941.51288s) stopped
T02 >> 1463139319.49003601 Communicate (3944.85458s) started
T02 << 1463139332.06257606 Communicate (3957.42712s) stopped
T02 << 1463139332.06261396 Hamiltonian (24571.65728s) stopped
T02 >> 1463139332.06264305 LCAO eigensolver (40138.59339s) started
T02 >> 1463139332.06265593 Potential matrix (840.59235s) started
T02 << 1463139333.49441910 Potential matrix (842.02411s) stopped
T02 >> 1463139333.49449110 DistributedAtomicCorrection (468.49691s) started
T02 << 1463139334.28876400 DistributedAtomicCorrection (469.29118s) stopped
T02 >> 1463139334.28887796 Distribute overlap matrix (4189.76918s) started
T02 >> 1463139334.28890109 blocked summation (3247.55275s) started
T02 << 1463139340.87761688 blocked summation (3254.14147s) stopped
T02 >> 1463139340.88713503 Scalapack redistribute (936.58295s) started
T02 << 1463139341.93630910 Scalapack redistribute (937.63212s) stopped
T02 << 1463139341.93641996 Distribute overlap matrix (4197.41672s) stopped
T02 >> 1463139341.94135308 Blacs Orbital Layouts (32997.38851s) started
T02 >> 1463139341.94925404 General diagonalize (32811.60718s) started
T02 << 1463139395.83399892 General diagonalize (32865.49192s) stopped
T02 >> 1463139395.83404303 Redistribute coefs (2.86199s) started
T02 << 1463139395.83875895 Redistribute coefs (2.86670s) stopped
T02 >> 1463139395.83879995 Send coefs to domains (177.88217s) started
T02 << 1463139396.16045499 Send coefs to domains (178.20382s) stopped
T02 << 1463139396.16066909 Blacs Orbital Layouts (33051.60782s) stopped
T02 >> 1463139396.16071200 Calculate projections (1639.52136s) started
T02 << 1463139398.99347210 Calculate projections (1642.35412s) stopped
T02 << 1463139398.99382997 LCAO eigensolver (40205.52457s) stopped
T02 >> 1463139400.12226009 Density (8940.47790s) started
T02 >> 1463139400.12227511 Pseudo density (7384.77808s) started
T02 >> 1463139400.12438893 Calculate density matrix (6743.01160s) started
T02 << 1463139414.49106908 Calculate density matrix (6757.37828s) stopped
T02 >> 1463139414.49112701 Construct density (632.24432s) started
T02 << 1463139415.82449007 Construct density (633.57768s) stopped
T02 >> 1463139415.84113312 Symmetrize density (0.03890s) started
T02 << 1463139415.84119010 Symmetrize density (0.03896s) stopped
T02 << 1463139415.84347892 Pseudo density (7400.49928s) stopped
T02 >> 1463139415.84353495 Atomic density matrices (1362.47889s) started
T02 << 1463139418.73790598 Atomic density matrices (1365.37327s) stopped
T02 >> 1463139418.73795509 Multipole moments (6.22581s) started
T02 << 1463139418.75624990 Multipole moments (6.24410s) stopped
T02 >> 1463139418.75627398 Normalize (3.00273s) started
T02 << 1463139418.76265407 Normalize (3.00911s) stopped
T02 >> 1463139418.76270199 Mix (183.95323s) started
T02 << 1463139419.15258193 Mix (184.34311s) stopped
T02 << 1463139419.15262294 Density (8959.50826s) stopped
T02 >> 1463139419.15265012 Hamiltonian (24571.65729s) started
T02 >> 1463139419.15266490 vbar (11.37454s) started
T02 << 1463139419.17477012 vbar (11.39664s) stopped
T02 >> 1463139419.17487907 XC 3D grid (13115.29318s) started
T02 >> 1463139419.63373089 van der Waals (12688.45607s) started
T02 >> 1463139419.74033093 semilocal (2552.60360s) started
T02 << 1463139425.20240402 semilocal (2558.06567s) stopped
T02 >> 1463139425.27037406 redistribute (1295.49070s) started
T02 << 1463139426.20119810 redistribute (1296.42153s) stopped
T02 >> 1463139426.20132089 libvdwxc nonlocal (8756.81835s) started
T02 << 1463139444.43541408 libvdwxc nonlocal (8775.05245s) stopped
T02 >> 1463139444.43548703 redistribute (1296.42156s) started
T02 << 1463139446.39661098 redistribute (1298.38268s) stopped
T02 << 1463139446.39808106 van der Waals (12715.22042s) stopped
T02 << 1463139446.81405711 XC 3D grid (13142.93236s) stopped
T02 >> 1463139446.81409907 Poisson (2366.18997s) started
T02 << 1463139452.64984703 Poisson (2372.02572s) stopped
T02 >> 1463139452.64992404 Hartree integrate/restrict (179.72052s) started
T02 << 1463139452.69284201 Hartree integrate/restrict (179.76344s) stopped
T02 >> 1463139452.69288993 Hartree integrate/restrict (179.76347s) started
T02 << 1463139453.02564406 Hartree integrate/restrict (180.09622s) stopped
T02 >> 1463139453.02573991 Atomic (4941.51291s) started
T02 >> 1463139453.02916503 XC Correction (0.01750s) started
T02 << 1463139453.02919006 XC Correction (0.01753s) stopped
T02 << 1463139465.70638704 Atomic (4954.19355s) stopped
T02 >> 1463139465.70653009 Communicate (3957.42715s) started
T02 << 1463139478.43271899 Communicate (3970.15333s) stopped
T02 << 1463139478.43274689 Hamiltonian (24630.93739s) stopped
T02 >> 1463139478.43277001 LCAO eigensolver (40205.52459s) started
T02 >> 1463139478.43278289 Potential matrix (842.02415s) started
T02 << 1463139479.85427403 Potential matrix (843.44564s) stopped
T02 >> 1463139479.85436296 DistributedAtomicCorrection (469.29122s) started
T02 << 1463139480.65054989 DistributedAtomicCorrection (470.08741s) stopped
T02 >> 1463139480.65067911 Distribute overlap matrix (4197.41674s) started
T02 >> 1463139480.65070510 blocked summation (3254.14150s) started
T02 << 1463139487.18993402 blocked summation (3260.68073s) stopped
T02 >> 1463139487.19952011 Scalapack redistribute (937.63219s) started
T02 << 1463139488.16282392 Scalapack redistribute (938.59549s) stopped
T02 << 1463139488.16293001 Distribute overlap matrix (4204.92899s) stopped
T02 >> 1463139488.16714907 Blacs Orbital Layouts (33051.60784s) started
T02 >> 1463139488.17512107 General diagonalize (32865.49196s) started
T02 << 1463139546.59611392 General diagonalize (32923.91295s) stopped
T02 >> 1463139546.59616494 Redistribute coefs (2.86674s) started
T02 << 1463139546.60188603 Redistribute coefs (2.87246s) stopped
T02 >> 1463139546.60193491 Send coefs to domains (178.20386s) started
T02 << 1463139546.68843603 Send coefs to domains (178.29036s) stopped
T02 << 1463139546.68865609 Blacs Orbital Layouts (33110.12935s) stopped
T02 >> 1463139546.68870091 Calculate projections (1642.35418s) started
T02 << 1463139549.51238608 Calculate projections (1645.17786s) stopped
T02 << 1463139549.51275992 LCAO eigensolver (40276.60458s) stopped
T02 >> 1463139550.67989206 Density (8959.50828s) started
T02 >> 1463139550.67990804 Pseudo density (7400.49933s) started
T02 >> 1463139550.68195295 Calculate density matrix (6757.37832s) started
T02 << 1463139564.91756296 Calculate density matrix (6771.61393s) stopped
T02 >> 1463139564.91762495 Construct density (633.57773s) started
T02 << 1463139566.24539304 Construct density (634.90550s) stopped
T02 >> 1463139566.25983906 Symmetrize density (0.03898s) started
T02 << 1463139566.25990796 Symmetrize density (0.03905s) stopped
T02 << 1463139566.26188111 Pseudo density (7416.08130s) stopped
T02 >> 1463139566.26194406 Atomic density matrices (1365.37329s) started
T02 << 1463139569.22440100 Atomic density matrices (1368.33575s) stopped
T02 >> 1463139569.22445607 Multipole moments (6.24412s) started
T02 << 1463139569.24172211 Multipole moments (6.26139s) stopped
T02 >> 1463139569.24174690 Normalize (3.00914s) started
T02 << 1463139569.24765611 Normalize (3.01505s) stopped
T02 >> 1463139569.24771905 Mix (184.34315s) started
T02 << 1463139569.64172101 Mix (184.73715s) stopped
T02 << 1463139569.64178896 Density (8978.47017s) stopped
T02 >> 1463139569.64181900 Hamiltonian (24630.93740s) started
T02 >> 1463139569.64183593 vbar (11.39671s) started
T02 << 1463139569.67103696 vbar (11.42591s) stopped
T02 >> 1463139569.67117500 XC 3D grid (13142.93239s) started
T02 >> 1463139570.19484305 van der Waals (12715.22050s) started
T02 >> 1463139570.29946995 semilocal (2558.06575s) started
T02 << 1463139575.66472507 semilocal (2563.43101s) stopped
T02 >> 1463139575.73194003 redistribute (1298.38275s) started
T02 << 1463139576.73254704 redistribute (1299.38335s) stopped
T02 >> 1463139576.73272395 libvdwxc nonlocal (8775.05250s) started
T02 << 1463139595.49063206 libvdwxc nonlocal (8793.81041s) stopped
T02 >> 1463139595.49071288 redistribute (1299.38339s) started
T02 << 1463139597.08988690 redistribute (1300.98257s) stopped
T02 << 1463139597.09160590 van der Waals (12742.11726s) stopped
T02 << 1463139597.50957203 XC 3D grid (13170.77079s) stopped
T02 >> 1463139597.50963402 Poisson (2372.02577s) started
T02 << 1463139601.97147298 Poisson (2376.48761s) stopped
T02 >> 1463139601.97154593 Hartree integrate/restrict (180.09627s) started
T02 << 1463139602.01082397 Hartree integrate/restrict (180.13555s) stopped
T02 >> 1463139602.01087403 Hartree integrate/restrict (180.13558s) started
T02 << 1463139602.35703611 Hartree integrate/restrict (180.48174s) stopped
T02 >> 1463139602.35712290 Atomic (4954.19358s) started
T02 >> 1463139602.36057305 XC Correction (0.01754s) started
T02 << 1463139602.36060405 XC Correction (0.01758s) stopped
T02 << 1463139614.96278906 Atomic (4966.79924s) stopped
T02 >> 1463139614.96293998 Communicate (3970.15335s) started
T02 << 1463139627.64976501 Communicate (3982.84018s) stopped
T02 << 1463139627.64980698 Hamiltonian (24688.94539s) stopped
T02 >> 1463139627.64983296 LCAO eigensolver (40276.60460s) started
T02 >> 1463139627.64984703 Potential matrix (843.44570s) started
T02 << 1463139629.07816911 Potential matrix (844.87402s) stopped
T02 >> 1463139629.07825494 DistributedAtomicCorrection (470.08745s) started
T02 << 1463139629.87649608 DistributedAtomicCorrection (470.88569s) stopped
T02 >> 1463139629.87664104 Distribute overlap matrix (4204.92900s) started
T02 >> 1463139629.87667203 blocked summation (3260.68077s) started
T02 << 1463139636.45152211 blocked summation (3267.25562s) stopped
T02 >> 1463139636.46187901 Scalapack redistribute (938.59555s) started
T02 << 1463139637.36267900 Scalapack redistribute (939.49635s) stopped
T02 << 1463139637.36276603 Distribute overlap matrix (4212.41512s) stopped
T02 >> 1463139637.36687493 Blacs Orbital Layouts (33110.12937s) started
T02 >> 1463139637.37483406 General diagonalize (32923.91299s) started
T02 << 1463139696.32771397 General diagonalize (32982.86587s) stopped
T02 >> 1463139696.32775807 Redistribute coefs (2.87249s) started
T02 << 1463139696.33304000 Redistribute coefs (2.87778s) stopped
T02 >> 1463139696.33308005 Send coefs to domains (178.29040s) started
T02 << 1463139696.55949402 Send coefs to domains (178.51681s) stopped
T02 << 1463139696.55977988 Blacs Orbital Layouts (33169.32227s) stopped
T02 >> 1463139696.55981994 Calculate projections (1645.17792s) started
T02 << 1463139699.39189410 Calculate projections (1648.00999s) stopped
T02 << 1463139699.39231205 LCAO eigensolver (40348.34708s) stopped
T02 >> 1463139700.54993701 Density (8978.47019s) started
T02 >> 1463139700.54995203 Pseudo density (7416.08135s) started
T02 >> 1463139700.55321598 Calculate density matrix (6771.61397s) started
T02 << 1463139714.99234200 Calculate density matrix (6786.05309s) stopped
T02 >> 1463139714.99239802 Construct density (634.90556s) started
T02 << 1463139716.32064390 Construct density (636.23381s) stopped
T02 >> 1463139716.33709097 Symmetrize density (0.03907s) started
T02 << 1463139716.33714604 Symmetrize density (0.03912s) stopped
T02 << 1463139716.33941698 Pseudo density (7431.87081s) stopped
T02 >> 1463139716.33947206 Atomic density matrices (1368.33578s) started
T02 << 1463139719.24266601 Atomic density matrices (1371.23897s) stopped
T02 >> 1463139719.24271607 Multipole moments (6.26140s) started
T02 << 1463139719.25898790 Multipole moments (6.27768s) stopped
T02 >> 1463139719.25901198 Normalize (3.01509s) started
T02 << 1463139719.26627707 Normalize (3.02236s) stopped
T02 >> 1463139719.26631808 Mix (184.73722s) started
T02 << 1463139719.67897201 Mix (185.14987s) stopped
T02 << 1463139719.67902803 Density (8997.59928s) stopped
T02 >> 1463139719.67905402 Hamiltonian (24688.94540s) started
T02 >> 1463139719.67906690 vbar (11.42599s) started
T02 << 1463139719.69886494 vbar (11.44578s) stopped
T02 >> 1463139719.69897103 XC 3D grid (13170.77084s) started
T02 >> 1463139720.20204902 van der Waals (12742.11734s) started
T02 >> 1463139720.30955601 semilocal (2563.43108s) started
T02 << 1463139725.64822507 semilocal (2568.76975s) stopped
T02 >> 1463139725.71770406 redistribute (1300.98266s) started
T02 << 1463139726.74878502 redistribute (1302.01374s) stopped
T02 >> 1463139726.74890900 libvdwxc nonlocal (8793.81047s) started
T02 << 1463139745.06302309 libvdwxc nonlocal (8812.12458s) stopped
T02 >> 1463139745.06308103 redistribute (1302.01377s) started
T02 << 1463139746.96227503 redistribute (1303.91296s) stopped
T02 << 1463139746.96404409 van der Waals (12768.87934s) stopped
T02 << 1463139747.37738800 XC 3D grid (13198.44926s) stopped
T02 >> 1463139747.37744999 Poisson (2376.48766s) started
T02 << 1463139751.81851506 Poisson (2380.92873s) stopped
T02 >> 1463139751.81861091 Hartree integrate/restrict (180.48179s) started
T02 << 1463139751.85471296 Hartree integrate/restrict (180.51789s) stopped
T02 >> 1463139751.85476398 Hartree integrate/restrict (180.51792s) started
T02 << 1463139752.19740391 Hartree integrate/restrict (180.86056s) stopped
T02 >> 1463139752.19748306 Atomic (4966.79927s) started
T02 >> 1463139752.20025992 XC Correction (0.01759s) started
T02 << 1463139752.20028210 XC Correction (0.01761s) stopped
T02 << 1463139764.23786712 Atomic (4978.83966s) stopped
T02 >> 1463139764.23798895 Communicate (3982.84021s) started
T02 << 1463139776.74062610 Communicate (3995.34284s) stopped
T02 << 1463139776.74065495 Hamiltonian (24746.00700s) stopped
T02 >> 1463139776.74067712 LCAO eigensolver (40348.34710s) started
T02 >> 1463139776.74068999 Potential matrix (844.87407s) started
T02 << 1463139778.17371798 Potential matrix (846.30709s) stopped
T02 >> 1463139778.17378807 DistributedAtomicCorrection (470.88574s) started
T02 << 1463139778.95748305 DistributedAtomicCorrection (471.66943s) stopped
T02 >> 1463139778.95758796 Distribute overlap matrix (4212.41517s) started
T02 >> 1463139778.95761609 blocked summation (3267.25566s) started
T02 << 1463139785.57367992 blocked summation (3273.87172s) stopped
T02 >> 1463139785.58295989 Scalapack redistribute (939.49642s) started
T02 << 1463139786.45411396 Scalapack redistribute (940.36757s) stopped
T02 << 1463139786.45418501 Distribute overlap matrix (4219.91177s) stopped
T02 >> 1463139786.45868707 Blacs Orbital Layouts (33169.32229s) started
T02 >> 1463139786.46663809 General diagonalize (32982.86591s) started
T02 << 1463139840.33834910 General diagonalize (33036.73762s) stopped
T02 >> 1463139840.33839202 Redistribute coefs (2.87781s) started
T02 << 1463139840.34315109 Redistribute coefs (2.88257s) stopped
T02 >> 1463139840.34319401 Send coefs to domains (178.51686s) started
T02 << 1463139840.54994011 Send coefs to domains (178.72360s) stopped
T02 << 1463139840.55016804 Blacs Orbital Layouts (33223.41377s) stopped
T02 >> 1463139840.55021501 Calculate projections (1648.01004s) started
T02 << 1463139843.38618398 Calculate projections (1650.84601s) stopped
T02 << 1463139843.38650990 LCAO eigensolver (40414.99293s) stopped
T02 << 1463139844.51513505 SCF-cycle (74885.78971s) stopped
T02 >> 1463139848.97219110 Force calculation (9712.47004s) started
T02 >> 1463139848.97222710 LCAO forces (7833.98222s) started
T02 >> 1463139848.97257090 Initial (0.00256s) started
T02 << 1463139848.97258210 Initial (0.00257s) stopped
T02 >> 1463139848.98006511 Get density matrix (4178.64613s) started
T02 << 1463139858.17062998 Get density matrix (4187.83670s) stopped
T02 >> 1463139858.17067194 Potential (1089.81743s) started
T02 << 1463139867.94374490 Potential (1099.59050s) stopped
T02 >> 1463139867.94380307 Get density matrix (4187.83673s) started
T02 << 1463139896.12336111 Get density matrix (4216.01629s) stopped
T02 >> 1463139896.12342095 Prepare TCI loop (305.87755s) started
T02 >> 1463139896.12391591 Get neighbors (245.10945s) started
T02 << 1463139898.20954895 Get neighbors (247.19508s) stopped
T02 >> 1463139898.21000409 broadcast dH (60.63638s) started
T02 << 1463139899.39162207 broadcast dH (61.81800s) stopped
T02 << 1463139899.39166594 Prepare TCI loop (309.14580s) stopped
T02 >> 1463139899.39168501 Not so complicated loop (725.06137s) started
T02 << 1463139905.76938295 Not so complicated loop (731.43907s) stopped
T02 >> 1463139905.89384294 Complicated loop (1517.10128s) started
T02 << 1463139919.23921108 Complicated loop (1530.44665s) stopped
T02 >> 1463139919.25044799 Wait for sum (0.01230s) started
T02 << 1463139919.25054312 Wait for sum (0.01239s) stopped
T02 << 1463139919.25055790 LCAO forces (7904.26055s) stopped
T02 << 1463139936.42944407 Force calculation (9799.92729s) stopped
T02 >> 1463139936.44792795 Initialization (16286.02653s) started
T02 << 1463139936.44810891 Initialization (16286.02671s) stopped
T02 >> 1463139936.44841695 Initialization (16286.02673s) started
T02 << 1463139936.44855094 Initialization (16286.02686s) stopped
T02 >> 1463139936.44868994 Initialization (16286.02688s) started
T02 << 1463139936.44882202 Initialization (16286.02701s) stopped
T02 >> 1463139956.85517812 Initialization (16286.02703s) started
T02 >> 1463139956.85780406 Basic WFS set positions (16.15965s) started
T02 >> 1463139956.85782695 Redistribute (0.05008s) started
T02 << 1463139956.85795307 Redistribute (0.05020s) stopped
T02 << 1463139957.03060699 Basic WFS set positions (16.33245s) stopped
T02 >> 1463139957.03064895 Basis functions set positions (255.92133s) started
T02 << 1463139959.45799303 Basis functions set positions (258.34867s) stopped
T02 >> 1463139959.46220112 TCI: Calculate S, T, P (2406.59138s) started
T02 << 1463139982.64255595 TCI: Calculate S, T, P (2429.77174s) stopped
T02 >> 1463139982.64267802 blocked summation (4605.05415s) started
T02 << 1463140035.68083501 blocked summation (4658.09231s) stopped
T02 >> 1463140035.68970895 Scalapack redistribute (600.80743s) started
T02 << 1463140037.65865111 Scalapack redistribute (602.77637s) stopped
T02 >> 1463140037.65969205 blocked summation (4658.09235s) started
T02 << 1463140038.69202399 blocked summation (4659.12468s) stopped
T02 >> 1463140038.70142698 Scalapack redistribute (602.77643s) started
T02 << 1463140039.10979700 Scalapack redistribute (603.18480s) stopped
T02 >> 1463140039.11179495 Redistribute (0.16881s) started
T02 << 1463140039.11257005 Redistribute (0.16958s) stopped
T02 >> 1463140041.02300501 Redistribute (0.16960s) started
T02 << 1463140041.02359009 Redistribute (0.17018s) stopped
T02 >> 1463140041.03838110 LCAO WFS Initialize (8174.27075s) started
T02 >> 1463140041.03843808 Density initialize from wavefunctions (1626.73894s) started
T02 >> 1463140041.04550600 Calculate density matrix (1116.22592s) started
T02 << 1463140050.91382599 Calculate density matrix (1126.09424s) stopped
T02 >> 1463140050.91387796 Construct density (149.83602s) started
T02 << 1463140052.23785210 Construct density (151.15999s) stopped
T02 >> 1463140052.25233006 Symmetrize density (0.00918s) started
T02 << 1463140052.25238490 Symmetrize density (0.00924s) stopped
T02 << 1463140055.55819798 Density initialize from wavefunctions (1641.25870s) stopped
T02 >> 1463140055.55845904 Hamiltonian (6546.51719s) started
T02 >> 1463140055.55847692 vbar (2.76046s) started
T02 << 1463140055.58747292 vbar (2.78945s) stopped
T02 >> 1463140055.58759689 XC 3D grid (3137.45638s) started
T02 >> 1463140056.02486110 van der Waals (3035.75076s) started
T02 >> 1463140056.13203406 semilocal (616.41222s) started
T02 << 1463140061.60725498 semilocal (621.88744s) stopped
T02 >> 1463140061.67438102 redistribute (301.23102s) started
T02 << 1463140062.57282209 redistribute (302.12946s) stopped
T02 >> 1463140062.57293200 libvdwxc nonlocal (2098.12760s) started
T02 << 1463140081.10919404 libvdwxc nonlocal (2116.66386s) stopped
T02 >> 1463140081.10925293 redistribute (302.12949s) started
T02 << 1463140083.02133107 redistribute (304.04157s) stopped
T02 << 1463140083.02273393 van der Waals (3062.74863s) stopped
T02 << 1463140083.43922210 XC 3D grid (3165.30801s) stopped
T02 >> 1463140083.43926501 Poisson (1143.96879s) started
T02 << 1463140093.02747011 Poisson (1153.55699s) stopped
T02 >> 1463140093.02758694 Hartree integrate/restrict (43.26340s) started
T02 << 1463140093.07096291 Hartree integrate/restrict (43.30678s) stopped
T02 >> 1463140093.07101202 Hartree integrate/restrict (43.30681s) started
T02 << 1463140093.40949512 Hartree integrate/restrict (43.64529s) stopped
T02 >> 1463140093.40963101 Atomic (1247.64251s) started
T02 >> 1463140093.41560006 XC Correction (0.00445s) started
T02 << 1463140093.41562200 XC Correction (0.00447s) stopped
T02 << 1463140106.22001410 Atomic (1260.45289s) stopped
T02 >> 1463140106.22026992 Communicate (971.36022s) started
T02 << 1463140118.76767993 Communicate (983.90763s) stopped
T02 << 1463140118.76770902 Hamiltonian (6609.72644s) stopped
T02 << 1463140118.76772189 LCAO WFS Initialize (8252.00009s) stopped
T02 << 1463140118.78032804 Initialization (16447.95218s) stopped
T02 >> 1463140118.81058097 SCF-cycle (74885.78973s) started
T02 >> 1463140118.81064701 LCAO eigensolver (40414.99295s) started
T02 >> 1463140118.81066108 Potential matrix (846.30713s) started
T02 << 1463140120.22452307 Potential matrix (847.72100s) stopped
T02 >> 1463140120.22460794 DistributedAtomicCorrection (471.66947s) started
T02 << 1463140121.06693006 DistributedAtomicCorrection (472.51179s) stopped
T02 >> 1463140121.06698394 Distribute overlap matrix (4219.91178s) started
T02 >> 1463140121.06704307 blocked summation (3273.87175s) started
T02 << 1463140128.34834909 blocked summation (3281.15306s) stopped
T02 >> 1463140128.35762811 Scalapack redistribute (940.36761s) started
T02 << 1463140128.64764595 Scalapack redistribute (940.65763s) stopped
T02 << 1463140128.64774108 Distribute overlap matrix (4227.49254s) stopped
T02 >> 1463140128.65215302 Blacs Orbital Layouts (33223.41379s) started
T02 >> 1463140128.66010809 General diagonalize (33036.73766s) started
T02 << 1463140186.13945508 General diagonalize (33094.21700s) stopped
T02 >> 1463140186.13950706 Redistribute coefs (2.88260s) started
T02 << 1463140186.14473701 Redistribute coefs (2.88783s) stopped
T02 >> 1463140186.14478493 Send coefs to domains (178.72364s) started
T02 << 1463140186.26073909 Send coefs to domains (178.83959s) stopped
T02 << 1463140186.26097488 Blacs Orbital Layouts (33281.02261s) stopped
T02 >> 1463140186.26101303 Calculate projections (1650.84606s) started
T02 << 1463140189.08612108 Calculate projections (1653.67117s) stopped
T02 << 1463140189.08649111 LCAO eigensolver (40485.26880s) stopped
T02 >> 1463140190.26004291 Density (8997.59929s) started
T02 >> 1463140190.26005912 Pseudo density (7431.87086s) started
T02 >> 1463140190.26279211 Calculate density matrix (6786.05313s) started
T02 << 1463140204.55247808 Calculate density matrix (6800.34282s) stopped
T02 >> 1463140204.55254102 Construct density (636.23386s) started
T02 << 1463140205.89058805 Construct density (637.57191s) stopped
T02 >> 1463140205.90770292 Symmetrize density (0.03914s) started
T02 << 1463140205.90777206 Symmetrize density (0.03921s) stopped
T02 << 1463140205.91008210 Pseudo density (7447.52088s) stopped
T02 >> 1463140205.91015100 Atomic density matrices (1371.23900s) started
T02 << 1463140208.84343195 Atomic density matrices (1374.17228s) stopped
T02 >> 1463140208.84348702 Multipole moments (6.27769s) started
T02 << 1463140208.85968494 Multipole moments (6.29389s) stopped
T02 >> 1463140208.85971093 Normalize (3.02239s) started
T02 << 1463140208.86588597 Normalize (3.02856s) stopped
T02 >> 1463140208.86593199 Mix (185.14992s) started
T02 << 1463140209.23270297 Mix (185.51669s) stopped
T02 << 1463140209.23278594 Density (9016.57204s) stopped
T02 >> 1463140209.23282504 Hamiltonian (24746.00701s) started
T02 >> 1463140209.23284292 vbar (11.44584s) started
T02 << 1463140209.26223707 vbar (11.47524s) stopped
T02 >> 1463140209.26239109 XC 3D grid (13198.44931s) started
T02 >> 1463140209.70945406 van der Waals (12768.87938s) started
T02 >> 1463140209.81739092 semilocal (2568.76981s) started
T02 << 1463140215.17111707 semilocal (2574.12354s) stopped
T02 >> 1463140215.24015188 redistribute (1303.91304s) started
T02 << 1463140216.26354194 redistribute (1304.93643s) stopped
T02 >> 1463140216.26371598 libvdwxc nonlocal (8812.12462s) started
T02 << 1463140235.06496406 libvdwxc nonlocal (8830.92587s) stopped
T02 >> 1463140235.06503701 redistribute (1304.93647s) started
T02 << 1463140236.69744802 redistribute (1306.56888s) stopped
T02 << 1463140236.69896293 van der Waals (12795.86889s) stopped
T02 << 1463140237.10915899 XC 3D grid (13226.29608s) stopped
T02 >> 1463140237.10921597 Poisson (2380.92880s) started
T02 << 1463140243.04471207 Poisson (2386.86429s) stopped
T02 >> 1463140243.04481101 Hartree integrate/restrict (180.86059s) started
T02 << 1463140243.08704209 Hartree integrate/restrict (180.90282s) stopped
T02 >> 1463140243.08714294 Hartree integrate/restrict (180.90289s) started
T02 << 1463140243.42163897 Hartree integrate/restrict (181.23739s) stopped
T02 >> 1463140243.42172909 Atomic (4978.83968s) started
T02 >> 1463140243.42530203 XC Correction (0.01763s) started
T02 << 1463140243.42533112 XC Correction (0.01765s) stopped
T02 << 1463140256.27341390 Atomic (4991.69137s) stopped
T02 >> 1463140256.27358198 Communicate (3995.34286s) started
T02 << 1463140268.84618807 Communicate (4007.91547s) stopped
T02 << 1463140268.84622598 Hamiltonian (24805.62042s) stopped
T02 >> 1463140268.84625196 LCAO eigensolver (40485.26881s) started
T02 >> 1463140268.84626603 Potential matrix (847.72104s) started
T02 << 1463140270.27621794 Potential matrix (849.15100s) stopped
T02 >> 1463140270.27630401 DistributedAtomicCorrection (472.51183s) started
T02 << 1463140271.09741497 DistributedAtomicCorrection (473.33294s) stopped
T02 >> 1463140271.09756589 Distribute overlap matrix (4227.49255s) started
T02 >> 1463140271.09759212 blocked summation (3281.15309s) started
T02 << 1463140278.41396499 blocked summation (3288.46947s) stopped
T02 >> 1463140278.42357802 Scalapack redistribute (940.65768s) started
T02 << 1463140278.70635009 Scalapack redistribute (940.94045s) stopped
T02 << 1463140278.70645499 Distribute overlap matrix (4235.10144s) stopped
T02 >> 1463140278.71123505 Blacs Orbital Layouts (33281.02263s) started
T02 >> 1463140278.71927309 General diagonalize (33094.21705s) started
T02 << 1463140336.96217990 General diagonalize (33152.45995s) stopped
T02 >> 1463140336.96223092 Redistribute coefs (2.88787s) started
T02 << 1463140336.96742392 Redistribute coefs (2.89306s) stopped
T02 >> 1463140336.96747303 Send coefs to domains (178.83963s) started
T02 << 1463140337.27982807 Send coefs to domains (179.15199s) stopped
T02 << 1463140337.28006506 Blacs Orbital Layouts (33339.59146s) stopped
T02 >> 1463140337.28011394 Calculate projections (1653.67123s) started
T02 << 1463140340.10321212 Calculate projections (1656.49433s) stopped
T02 << 1463140340.10358810 LCAO eigensolver (40556.52615s) stopped
T02 >> 1463140341.24616599 Density (9016.57205s) started
T02 >> 1463140341.24618292 Pseudo density (7447.52094s) started
T02 >> 1463140341.24898005 Calculate density matrix (6800.34286s) started
T02 << 1463140355.57964301 Calculate density matrix (6814.67352s) stopped
T02 >> 1463140355.57971907 Construct density (637.57197s) started
T02 << 1463140356.91105509 Construct density (638.90330s) stopped
T02 >> 1463140356.92756891 Symmetrize density (0.03923s) started
T02 << 1463140356.92763901 Symmetrize density (0.03930s) stopped
T02 << 1463140356.92992210 Pseudo density (7463.20467s) stopped
T02 >> 1463140356.92999196 Atomic density matrices (1374.17231s) started
T02 << 1463140359.80507302 Atomic density matrices (1377.04739s) stopped
T02 >> 1463140359.80512595 Multipole moments (6.29391s) started
T02 << 1463140359.82228494 Multipole moments (6.31107s) stopped
T02 >> 1463140359.82230997 Normalize (3.02859s) started
T02 << 1463140359.82846808 Normalize (3.03475s) stopped
T02 >> 1463140359.82851410 Mix (185.51677s) started
T02 << 1463140360.21159697 Mix (185.89986s) stopped
T02 << 1463140360.21167397 Density (9035.53756s) stopped
T02 >> 1463140360.21170807 Hamiltonian (24805.62043s) started
T02 >> 1463140360.21172500 vbar (11.47532s) started
T02 << 1463140360.23952293 vbar (11.50312s) stopped
T02 >> 1463140360.23965096 XC 3D grid (13226.29612s) started
T02 >> 1463140360.69775295 van der Waals (12795.86893s) started
T02 >> 1463140360.80245209 semilocal (2574.12365s) started
T02 << 1463140366.24617696 semilocal (2579.56737s) stopped
T02 >> 1463140366.31344700 redistribute (1306.56895s) started
T02 << 1463140367.22758698 redistribute (1307.48309s) stopped
T02 >> 1463140367.22775888 libvdwxc nonlocal (8830.92593s) started
T02 << 1463140385.77677202 libvdwxc nonlocal (8849.47494s) stopped
T02 >> 1463140385.77685690 redistribute (1307.48312s) started
T02 << 1463140387.41187692 redistribute (1309.11814s) stopped
T02 << 1463140387.41386604 van der Waals (12822.58505s) stopped
T02 << 1463140387.82629395 XC 3D grid (13253.88276s) stopped
T02 >> 1463140387.82634592 Poisson (2386.86437s) started
T02 << 1463140393.63899112 Poisson (2392.67701s) stopped
T02 >> 1463140393.63907599 Hartree integrate/restrict (181.23743s) started
T02 << 1463140393.68325710 Hartree integrate/restrict (181.28161s) stopped
T02 >> 1463140393.68337893 Hartree integrate/restrict (181.28169s) started
T02 << 1463140394.09076500 Hartree integrate/restrict (181.68908s) stopped
T02 >> 1463140394.09085608 Atomic (4991.69139s) started
T02 >> 1463140394.09443593 XC Correction (0.01767s) started
T02 << 1463140394.09446907 XC Correction (0.01770s) stopped
T02 << 1463140406.92471600 Atomic (5004.52525s) stopped
T02 >> 1463140406.92486691 Communicate (4007.91549s) started
T02 << 1463140419.46673203 Communicate (4020.45736s) stopped
T02 << 1463140419.46677589 Hamiltonian (24864.87550s) stopped
T02 >> 1463140419.46680498 LCAO eigensolver (40556.52617s) started
T02 >> 1463140419.46681905 Potential matrix (849.15105s) started
T02 << 1463140420.89698100 Potential matrix (850.58121s) stopped
T02 >> 1463140420.89706898 DistributedAtomicCorrection (473.33299s) started
T02 << 1463140421.72437906 DistributedAtomicCorrection (474.16030s) stopped
T02 >> 1463140421.72453189 Distribute overlap matrix (4235.10149s) started
T02 >> 1463140421.72455907 blocked summation (3288.46951s) started
T02 << 1463140429.11973310 blocked summation (3295.86468s) stopped
T02 >> 1463140429.12914991 Scalapack redistribute (940.94051s) started
T02 << 1463140429.41545892 Scalapack redistribute (941.22682s) stopped
T02 << 1463140429.41556907 Distribute overlap matrix (4242.79252s) stopped
T02 >> 1463140429.42036104 Blacs Orbital Layouts (33339.59148s) started
T02 >> 1463140429.42825699 General diagonalize (33152.46000s) started
T02 << 1463140487.25848198 General diagonalize (33210.29022s) stopped
T02 >> 1463140487.25853610 Redistribute coefs (2.89310s) started
T02 << 1463140487.26363993 Redistribute coefs (2.89820s) stopped
T02 >> 1463140487.26369309 Send coefs to domains (179.15203s) started
T02 << 1463140487.38662791 Send coefs to domains (179.27496s) stopped
T02 << 1463140487.38687801 Blacs Orbital Layouts (33397.55800s) stopped
T02 >> 1463140487.38692808 Calculate projections (1656.49439s) started
T02 << 1463140490.21102095 Calculate projections (1659.31848s) stopped
T02 << 1463140490.21138406 LCAO eigensolver (40627.27075s) stopped
T02 >> 1463140491.38195300 Density (9035.53758s) started
T02 >> 1463140491.38196898 Pseudo density (7463.20473s) started
T02 >> 1463140491.38539004 Calculate density matrix (6814.67357s) started
T02 << 1463140505.82432604 Calculate density matrix (6829.11251s) stopped
T02 >> 1463140505.82440710 Construct density (638.90336s) started
T02 << 1463140507.16082001 Construct density (640.23977s) stopped
T02 >> 1463140507.17764711 Symmetrize density (0.03932s) started
T02 << 1463140507.17772007 Symmetrize density (0.03939s) stopped
T02 << 1463140507.18000388 Pseudo density (7479.00277s) stopped
T02 >> 1463140507.18007112 Atomic density matrices (1377.04742s) started
T02 << 1463140510.11832500 Atomic density matrices (1379.98567s) stopped
T02 >> 1463140510.11837792 Multipole moments (6.31108s) started
T02 << 1463140510.13446212 Multipole moments (6.32717s) stopped
T02 >> 1463140510.13448691 Normalize (3.03478s) started
T02 << 1463140510.14092493 Normalize (3.04122s) stopped
T02 >> 1463140510.14097190 Mix (185.89993s) started
T02 << 1463140510.54583693 Mix (186.30480s) stopped
T02 << 1463140510.54588890 Density (9054.70151s) stopped
T02 >> 1463140510.54591799 Hamiltonian (24864.87551s) started
T02 >> 1463140510.54593396 vbar (11.50319s) started
T02 << 1463140510.56672311 vbar (11.52398s) stopped
T02 >> 1463140510.56682992 XC 3D grid (13253.88280s) started
T02 >> 1463140511.05684400 van der Waals (12822.58512s) started
T02 >> 1463140511.16416693 semilocal (2579.56742s) started
T02 << 1463140516.61192894 semilocal (2585.01519s) stopped
T02 >> 1463140516.67968202 redistribute (1309.11819s) started
T02 << 1463140517.61931801 redistribute (1310.05783s) stopped
T02 >> 1463140517.61948800 libvdwxc nonlocal (8849.47500s) started
T02 << 1463140536.15401101 libvdwxc nonlocal (8868.00952s) stopped
T02 >> 1463140536.15408492 redistribute (1310.05787s) started
T02 << 1463140537.75609994 redistribute (1311.65988s) stopped
T02 << 1463140537.75775099 van der Waals (12849.28603s) stopped
T02 << 1463140538.16891789 XC 3D grid (13281.48489s) stopped
T02 >> 1463140538.16897011 Poisson (2392.67707s) started
T02 << 1463140542.55607605 Poisson (2397.06418s) stopped
T02 >> 1463140542.55614901 Hartree integrate/restrict (181.68912s) started
T02 << 1463140542.59755611 Hartree integrate/restrict (181.73052s) stopped
T02 >> 1463140542.59761095 Hartree integrate/restrict (181.73056s) started
T02 << 1463140542.92267704 Hartree integrate/restrict (182.05562s) stopped
T02 >> 1463140542.92276692 Atomic (5004.52528s) started
T02 >> 1463140542.92705107 XC Correction (0.01772s) started
T02 << 1463140542.92708206 XC Correction (0.01775s) stopped
T02 << 1463140555.70005608 Atomic (5017.30257s) stopped
T02 >> 1463140555.70021105 Communicate (4020.45739s) started
T02 << 1463140568.18272591 Communicate (4032.93990s) stopped
T02 << 1463140568.18276811 Hamiltonian (24922.51236s) stopped
T02 >> 1463140568.18279696 LCAO eigensolver (40627.27077s) started
T02 >> 1463140568.18281102 Potential matrix (850.58126s) started
T02 << 1463140569.60177112 Potential matrix (852.00022s) stopped
T02 >> 1463140569.60185695 DistributedAtomicCorrection (474.16034s) started
T02 << 1463140570.43780494 DistributedAtomicCorrection (474.99629s) stopped
T02 >> 1463140570.43796110 Distribute overlap matrix (4242.79254s) started
T02 >> 1463140570.43798709 blocked summation (3295.86472s) started
T02 << 1463140577.70475507 blocked summation (3303.13149s) stopped
T02 >> 1463140577.71433997 Scalapack redistribute (941.22688s) started
T02 << 1463140578.00513601 Scalapack redistribute (941.51768s) stopped
T02 << 1463140578.00524998 Distribute overlap matrix (4250.35983s) stopped
T02 >> 1463140578.00992203 Blacs Orbital Layouts (33397.55802s) started
T02 >> 1463140578.01772904 General diagonalize (33210.29026s) started
T02 << 1463140636.14846206 General diagonalize (33268.42100s) stopped
T02 >> 1463140636.14851308 Redistribute coefs (2.89825s) started
T02 << 1463140636.15356994 Redistribute coefs (2.90330s) stopped
T02 >> 1463140636.15363097 Send coefs to domains (179.27501s) started
T02 << 1463140636.25730491 Send coefs to domains (179.37868s) stopped
T02 << 1463140636.25755811 Blacs Orbital Layouts (33455.80566s) stopped
T02 >> 1463140636.25760388 Calculate projections (1659.31854s) started
T02 << 1463140639.08170605 Calculate projections (1662.14265s) stopped
T02 << 1463140639.08207512 LCAO eigensolver (40698.17005s) stopped
T02 >> 1463140640.24709797 Density (9054.70153s) started
T02 >> 1463140640.24711490 Pseudo density (7479.00282s) started
T02 >> 1463140640.25024509 Calculate density matrix (6829.11256s) started
T02 << 1463140654.65042591 Calculate density matrix (6843.51274s) stopped
T02 >> 1463140654.65049100 Construct density (640.23984s) started
T02 << 1463140655.98568606 Construct density (641.57503s) stopped
T02 >> 1463140656.00255704 Symmetrize density (0.03941s) started
T02 << 1463140656.00262809 Symmetrize density (0.03948s) stopped
T02 << 1463140656.00490808 Pseudo density (7494.76061s) stopped
T02 >> 1463140656.00497389 Atomic density matrices (1379.98570s) started
T02 << 1463140658.97688794 Atomic density matrices (1382.95761s) stopped
T02 >> 1463140658.97694111 Multipole moments (6.32719s) started
T02 << 1463140658.99321890 Multipole moments (6.34346s) stopped
T02 >> 1463140658.99324393 Normalize (3.04125s) started
T02 << 1463140658.99963808 Normalize (3.04765s) stopped
T02 >> 1463140658.99969101 Mix (186.30485s) started
T02 << 1463140659.46500993 Mix (186.77017s) stopped
T02 << 1463140659.46507812 Density (9073.91951s) stopped
T02 >> 1463140659.46511006 Hamiltonian (24922.51237s) started
T02 >> 1463140659.46512508 vbar (11.52404s) started
T02 << 1463140659.49139595 vbar (11.55031s) stopped
T02 >> 1463140659.49151206 XC 3D grid (13281.48493s) started
T02 >> 1463140659.88049793 van der Waals (12849.28608s) started
T02 >> 1463140659.98920393 semilocal (2585.01525s) started
T02 << 1463140665.32116103 semilocal (2590.34721s) stopped
T02 >> 1463140665.39292789 redistribute (1311.65993s) started
T02 << 1463140666.47196889 redistribute (1312.73897s) stopped
T02 >> 1463140666.47213793 libvdwxc nonlocal (8868.00957s) started
T02 << 1463140685.23124790 libvdwxc nonlocal (8886.76868s) stopped
T02 >> 1463140685.23130393 redistribute (1312.73901s) started
T02 << 1463140686.79908991 redistribute (1314.30680s) stopped
T02 << 1463140686.80109501 van der Waals (12876.20667s) stopped
T02 << 1463140687.21869493 XC 3D grid (13309.21211s) stopped
T02 >> 1463140687.21874690 Poisson (2397.06423s) started
T02 << 1463140691.58896494 Poisson (2401.43445s) stopped
T02 >> 1463140691.58904409 Hartree integrate/restrict (182.05566s) started
T02 << 1463140691.62912703 Hartree integrate/restrict (182.09575s) stopped
T02 >> 1463140691.62917709 Hartree integrate/restrict (182.09578s) started
T02 << 1463140691.96415496 Hartree integrate/restrict (182.43075s) stopped
T02 >> 1463140691.96423793 Atomic (5017.30261s) started
T02 >> 1463140691.96779108 XC Correction (0.01776s) started
T02 << 1463140691.96782303 XC Correction (0.01780s) stopped
T02 << 1463140704.19988799 Atomic (5029.53826s) stopped
T02 >> 1463140704.20003796 Communicate (4032.93993s) started
T02 << 1463140716.54819202 Communicate (4045.28809s) stopped
T02 << 1463140716.54823399 Hamiltonian (24979.59550s) stopped
T02 >> 1463140716.54826188 LCAO eigensolver (40698.17007s) started
T02 >> 1463140716.54827595 Potential matrix (852.00027s) started
T02 << 1463140717.97613311 Potential matrix (853.42812s) stopped
T02 >> 1463140717.97621894 DistributedAtomicCorrection (474.99633s) started
T02 << 1463140718.81033802 DistributedAtomicCorrection (475.83045s) stopped
T02 >> 1463140718.81049609 Distribute overlap matrix (4250.35984s) started
T02 >> 1463140718.81052303 blocked summation (3303.13153s) started
T02 << 1463140726.05416489 blocked summation (3310.37517s) stopped
T02 >> 1463140726.06389403 Scalapack redistribute (941.51775s) started
T02 << 1463140726.35613799 Scalapack redistribute (941.80999s) stopped
T02 << 1463140726.35624003 Distribute overlap matrix (4257.90558s) stopped
T02 >> 1463140726.36074209 Blacs Orbital Layouts (33455.80568s) started
T02 >> 1463140726.36874890 General diagonalize (33268.42104s) started
T02 << 1463140785.46462798 General diagonalize (33327.51692s) stopped
T02 >> 1463140785.46467495 Redistribute coefs (2.90335s) started
T02 << 1463140785.46985006 Redistribute coefs (2.90852s) stopped
T02 >> 1463140785.46988893 Send coefs to domains (179.37872s) started
T02 << 1463140785.85601091 Send coefs to domains (179.76485s) stopped
T02 << 1463140785.85630298 Blacs Orbital Layouts (33515.30124s) stopped
T02 >> 1463140785.85634899 Calculate projections (1662.14271s) started
T02 << 1463140788.68028498 Calculate projections (1664.96665s) stopped
T02 << 1463140788.68068910 LCAO eigensolver (40770.30249s) stopped
T02 << 1463140789.81868505 SCF-cycle (75556.79783s) stopped
T02 >> 1463140794.64551497 Force calculation (9799.92732s) started
T02 >> 1463140794.64555097 LCAO forces (7904.26056s) started
T02 >> 1463140794.64592505 Initial (0.00258s) started
T02 << 1463140794.64593601 Initial (0.00259s) stopped
T02 >> 1463140794.65337706 Get density matrix (4216.01632s) started
T02 << 1463140803.87523890 Get density matrix (4225.23819s) stopped
T02 >> 1463140803.87527990 Potential (1099.59054s) started
T02 << 1463140813.52212405 Potential (1109.23739s) stopped
T02 >> 1463140813.52218294 Get density matrix (4225.23822s) started
T02 << 1463140842.97735810 Get density matrix (4254.69339s) stopped
T02 >> 1463140842.97742391 Prepare TCI loop (309.14581s) started
T02 >> 1463140842.97794890 Get neighbors (247.19513s) started
T02 << 1463140845.02402306 Get neighbors (249.24120s) stopped
T02 >> 1463140845.02497101 broadcast dH (61.81802s) started
T02 << 1463140846.21638107 broadcast dH (63.00943s) stopped
T02 << 1463140846.21642303 Prepare TCI loop (312.38481s) stopped
T02 >> 1463140846.21644306 Not so complicated loop (731.43910s) started
T02 << 1463140852.57449889 Not so complicated loop (737.79716s) stopped
T02 >> 1463140852.69838190 Complicated loop (1530.44668s) started
T02 << 1463140866.01245308 Complicated loop (1543.76075s) stopped
T02 >> 1463140866.02826405 Wait for sum (0.01241s) started
T02 << 1463140866.02836108 Wait for sum (0.01250s) stopped
T02 << 1463140866.02837801 LCAO forces (7975.64339s) stopped
T02 << 1463140883.37476802 Force calculation (9888.65657s) stopped
T02 >> 1463140883.39327502 Initialization (16447.95219s) started
T02 << 1463140883.39346910 Initialization (16447.95239s) stopped
T02 >> 1463140883.39371610 Initialization (16447.95241s) started
T02 << 1463140883.39385295 Initialization (16447.95254s) stopped
T02 >> 1463140883.39398694 Initialization (16447.95256s) started
T02 << 1463140883.39412093 Initialization (16447.95269s) stopped
T02 >> 1463140903.69555211 Initialization (16447.95271s) started
T02 >> 1463140903.82773590 Basic WFS set positions (16.33248s) started
T02 >> 1463140903.82776093 Redistribute (0.05022s) started
T02 << 1463140903.82789493 Redistribute (0.05035s) stopped
T02 << 1463140903.99887300 Basic WFS set positions (16.50361s) stopped
T02 >> 1463140903.99892497 Basis functions set positions (258.34870s) started
T02 << 1463140906.47889709 Basis functions set positions (260.82867s) stopped
T02 >> 1463140906.48290110 TCI: Calculate S, T, P (2429.77177s) started
T02 << 1463140929.70974803 TCI: Calculate S, T, P (2452.99862s) stopped
T02 >> 1463140929.70986390 blocked summation (4659.12472s) started
T02 << 1463140983.23834705 blocked summation (4712.65320s) stopped
T02 >> 1463140983.24834299 Scalapack redistribute (603.18485s) started
T02 << 1463140988.47983193 Scalapack redistribute (608.41634s) stopped
T02 >> 1463140988.48077297 blocked summation (4712.65323s) started
T02 << 1463140989.51991391 blocked summation (4713.69237s) stopped
T02 >> 1463140989.52871799 Scalapack redistribute (608.41638s) started
T02 << 1463140989.81590605 Scalapack redistribute (608.70356s) stopped
T02 >> 1463140989.81795692 Redistribute (0.17020s) started
T02 << 1463140989.81875491 Redistribute (0.17100s) stopped
T02 >> 1463140991.75847793 Redistribute (0.17102s) started
T02 << 1463140991.75907803 Redistribute (0.17162s) stopped
T02 >> 1463140991.77449989 LCAO WFS Initialize (8252.00011s) started
T02 >> 1463140991.77456498 Density initialize from wavefunctions (1641.25873s) started
T02 >> 1463140991.78114104 Calculate density matrix (1126.09428s) started
T02 << 1463141001.71926594 Calculate density matrix (1136.03240s) stopped
T02 >> 1463141001.71932101 Construct density (151.16004s) started
T02 << 1463141003.04438806 Construct density (152.48511s) stopped
T02 >> 1463141003.05867696 Symmetrize density (0.00926s) started
T02 << 1463141003.05873394 Symmetrize density (0.00931s) stopped
T02 << 1463141006.30433893 Density initialize from wavefunctions (1655.78850s) stopped
T02 >> 1463141006.30458093 Hamiltonian (6609.72645s) started
T02 >> 1463141006.30459905 vbar (2.78952s) started
T02 << 1463141006.32646394 vbar (2.81139s) stopped
T02 >> 1463141006.32658792 XC 3D grid (3165.30804s) started
T02 >> 1463141006.78448510 van der Waals (3062.74868s) started
T02 >> 1463141006.88933396 semilocal (621.88752s) started
T02 << 1463141012.32608294 semilocal (627.32427s) stopped
T02 >> 1463141012.40451193 redistribute (304.04161s) started
T02 << 1463141013.35541511 redistribute (304.99251s) stopped
T02 >> 1463141013.35545802 libvdwxc nonlocal (2116.66391s) started
T02 << 1463141031.82008505 libvdwxc nonlocal (2135.12853s) stopped
T02 >> 1463141031.82015491 redistribute (304.99254s) started
T02 << 1463141033.81235504 redistribute (306.98474s) stopped
T02 << 1463141033.81361294 van der Waals (3089.77781s) stopped
T02 << 1463141034.23088908 XC 3D grid (3193.21234s) stopped
T02 >> 1463141034.23093104 Poisson (1153.55708s) started
T02 << 1463141044.49872398 Poisson (1163.82488s) stopped
T02 >> 1463141044.49877810 Hartree integrate/restrict (43.64535s) started
T02 << 1463141044.53442001 Hartree integrate/restrict (43.68099s) stopped
T02 >> 1463141044.53452992 Hartree integrate/restrict (43.68106s) started
T02 << 1463141044.86986303 Hartree integrate/restrict (44.01640s) stopped
T02 >> 1463141044.86995196 Atomic (1260.45292s) started
T02 >> 1463141044.87360907 XC Correction (0.00449s) started
T02 << 1463141044.87362790 XC Correction (0.00451s) stopped
T02 << 1463141057.15504193 Atomic (1272.73801s) stopped
T02 >> 1463141057.15523410 Communicate (983.90765s) started
T02 << 1463141070.28533006 Communicate (997.03774s) stopped
T02 << 1463141070.28536606 Hamiltonian (6673.70724s) stopped
T02 << 1463141070.28537989 LCAO WFS Initialize (8330.51099s) stopped
T02 << 1463141070.29775405 Initialization (16614.55491s) stopped
T02 >> 1463141070.32549500 SCF-cycle (75556.79785s) started
T02 >> 1463141070.32555008 LCAO eigensolver (40770.30251s) started
T02 >> 1463141070.32556295 Potential matrix (853.42817s) started
T02 << 1463141071.74882293 Potential matrix (854.85143s) stopped
T02 >> 1463141071.74889708 DistributedAtomicCorrection (475.83049s) started
T02 << 1463141072.54648995 DistributedAtomicCorrection (476.62809s) stopped
T02 >> 1463141072.54653597 Distribute overlap matrix (4257.90560s) started
T02 >> 1463141072.54658294 blocked summation (3310.37521s) started
T02 << 1463141079.57844210 blocked summation (3317.40707s) stopped
T02 >> 1463141079.58823490 Scalapack redistribute (941.81005s) started
T02 << 1463141080.05774307 Scalapack redistribute (942.27956s) stopped
T02 << 1463141080.05781603 Distribute overlap matrix (4265.41688s) stopped
T02 >> 1463141080.06171799 Blacs Orbital Layouts (33515.30126s) started
T02 >> 1463141080.07013798 General diagonalize (33327.51696s) started
T02 << 1463141140.35876107 General diagonalize (33387.80558s) stopped
T02 >> 1463141140.35881400 Redistribute coefs (2.90855s) started
T02 << 1463141140.36419010 Redistribute coefs (2.91393s) stopped
T02 >> 1463141140.36423898 Send coefs to domains (179.76488s) started
T02 << 1463141140.51133609 Send coefs to domains (179.91198s) stopped
T02 << 1463141140.51183796 Blacs Orbital Layouts (33575.75138s) stopped
T02 >> 1463141140.51186895 Calculate projections (1664.96670s) started
T02 << 1463141143.33706903 Calculate projections (1667.79190s) stopped
T02 << 1463141143.33752203 LCAO eigensolver (40843.31448s) stopped
T02 >> 1463141144.51139688 Density (9073.91952s) started
T02 >> 1463141144.51141310 Pseudo density (7494.76067s) started
T02 >> 1463141144.51424694 Calculate density matrix (6843.51279s) started
T02 << 1463141159.52274990 Calculate density matrix (6858.52129s) stopped
T02 >> 1463141159.52282000 Construct density (641.57509s) started
T02 << 1463141160.85661793 Construct density (642.90889s) stopped
T02 >> 1463141160.87340593 Symmetrize density (0.03950s) started
T02 << 1463141160.87347603 Symmetrize density (0.03957s) stopped
T02 << 1463141160.87586689 Pseudo density (7511.12512s) stopped
T02 >> 1463141160.87593293 Atomic density matrices (1382.95764s) started
T02 << 1463141163.77895308 Atomic density matrices (1385.86066s) stopped
T02 >> 1463141163.77900910 Multipole moments (6.34348s) started
T02 << 1463141163.79516506 Multipole moments (6.35964s) stopped
T02 >> 1463141163.79519010 Normalize (3.04769s) started
T02 << 1463141163.80142498 Normalize (3.05392s) stopped
T02 >> 1463141163.80147290 Mix (186.77023s) started
T02 << 1463141164.21429706 Mix (187.18306s) stopped
T02 << 1463141164.21436191 Density (9093.62249s) stopped
T02 >> 1463141164.21439290 Hamiltonian (24979.59551s) started
T02 >> 1463141164.21440911 vbar (11.55038s) started
T02 << 1463141164.24418712 vbar (11.58016s) stopped
T02 >> 1463141164.24442005 XC 3D grid (13309.21216s) started
T02 >> 1463141164.66385007 van der Waals (12876.20678s) started
T02 >> 1463141164.77103209 semilocal (2590.34734s) started
T02 << 1463141170.11336493 semilocal (2595.68967s) stopped
T02 >> 1463141170.18271303 redistribute (1314.30693s) started
T02 << 1463141171.23456001 redistribute (1315.35877s) stopped
T02 >> 1463141171.23461103 libvdwxc nonlocal (8886.76872s) started
T02 << 1463141189.77337193 libvdwxc nonlocal (8905.30748s) stopped
T02 >> 1463141189.77343702 redistribute (1315.35881s) started
T02 << 1463141191.34294701 redistribute (1316.92832s) stopped
T02 << 1463141191.34455299 van der Waals (12902.88749s) stopped
T02 << 1463141191.76306891 XC 3D grid (13336.73080s) stopped
T02 >> 1463141191.76312208 Poisson (2401.43450s) started
T02 << 1463141196.24550009 Poisson (2405.91688s) stopped
T02 >> 1463141196.24560499 Hartree integrate/restrict (182.43079s) started
T02 << 1463141196.28485894 Hartree integrate/restrict (182.47004s) stopped
T02 >> 1463141196.28491306 Hartree integrate/restrict (182.47008s) started
T02 << 1463141196.63017392 Hartree integrate/restrict (182.81534s) stopped
T02 >> 1463141196.63027501 Atomic (5029.53829s) started
T02 >> 1463141196.63384199 XC Correction (0.01781s) started
T02 << 1463141196.63387203 XC Correction (0.01784s) stopped
T02 << 1463141208.93111396 Atomic (5041.83913s) stopped
T02 >> 1463141208.93128490 Communicate (4045.28812s) started
T02 << 1463141222.07409000 Communicate (4058.43092s) stopped
T02 << 1463141222.07413197 Hamiltonian (25037.45525s) stopped
T02 >> 1463141222.07415891 LCAO eigensolver (40843.31450s) started
T02 >> 1463141222.07417297 Potential matrix (854.85148s) started
T02 << 1463141223.50613689 Potential matrix (856.28344s) stopped
T02 >> 1463141223.50623798 DistributedAtomicCorrection (476.62813s) started
T02 << 1463141224.33344889 DistributedAtomicCorrection (477.45534s) stopped
T02 >> 1463141224.33359694 Distribute overlap matrix (4265.41689s) started
T02 >> 1463141224.33362293 blocked summation (3317.40710s) started
T02 << 1463141231.25077796 blocked summation (3324.32425s) stopped
T02 >> 1463141231.26117301 Scalapack redistribute (942.27961s) started
T02 << 1463141231.79637504 Scalapack redistribute (942.81481s) stopped
T02 << 1463141231.79648089 Distribute overlap matrix (4272.87977s) stopped
T02 >> 1463141231.80099392 Blacs Orbital Layouts (33575.75139s) started
T02 >> 1463141231.80955505 General diagonalize (33387.80563s) started
T02 << 1463141289.46627808 General diagonalize (33445.46235s) stopped
T02 >> 1463141289.46633291 Redistribute coefs (2.91397s) started
T02 << 1463141289.47127891 Redistribute coefs (2.91891s) stopped
T02 >> 1463141289.47132707 Send coefs to domains (179.91202s) started
T02 << 1463141289.57791090 Send coefs to domains (180.01861s) stopped
T02 << 1463141289.57841492 Blacs Orbital Layouts (33633.52882s) stopped
T02 >> 1463141289.57846308 Calculate projections (1667.79196s) started
T02 << 1463141292.40247798 Calculate projections (1670.61597s) stopped
T02 << 1463141292.40285492 LCAO eigensolver (40913.64320s) stopped
T02 >> 1463141293.54494691 Density (9093.62250s) started
T02 >> 1463141293.54496408 Pseudo density (7511.12517s) started
T02 >> 1463141293.54816198 Calculate density matrix (6858.52134s) started
T02 << 1463141308.92656302 Calculate density matrix (6873.89974s) stopped
T02 >> 1463141308.92663097 Construct density (642.90895s) started
T02 << 1463141310.26036596 Construct density (644.24269s) stopped
T02 >> 1463141310.27706003 Symmetrize density (0.03959s) started
T02 << 1463141310.27712989 Symmetrize density (0.03965s) stopped
T02 << 1463141310.27945590 Pseudo density (7527.85966s) stopped
T02 >> 1463141310.27952504 Atomic density matrices (1385.86069s) started
T02 << 1463141313.21539402 Atomic density matrices (1388.79656s) stopped
T02 >> 1463141313.21545196 Multipole moments (6.35965s) started
T02 << 1463141313.23155594 Multipole moments (6.37576s) stopped
T02 >> 1463141313.23158097 Normalize (3.05396s) started
T02 << 1463141313.23777699 Normalize (3.06015s) stopped
T02 >> 1463141313.23782301 Mix (187.18312s) started
T02 << 1463141313.64260411 Mix (187.58790s) stopped
T02 << 1463141313.64267302 Density (9113.72023s) stopped
T02 >> 1463141313.64270091 Hamiltonian (25037.45526s) started
T02 >> 1463141313.64271593 vbar (11.58029s) started
T02 << 1463141313.66849208 vbar (11.60607s) stopped
T02 >> 1463141313.66858196 XC 3D grid (13336.73084s) started
T02 >> 1463141314.13536406 van der Waals (12902.88754s) started
T02 >> 1463141314.24044490 semilocal (2595.68980s) started
T02 << 1463141319.60681105 semilocal (2601.05617s) stopped
T02 >> 1463141319.67344189 redistribute (1316.92837s) started
T02 << 1463141320.67422605 redistribute (1317.92916s) stopped
T02 >> 1463141320.67434311 libvdwxc nonlocal (8905.30753s) started
T02 << 1463141338.86979008 libvdwxc nonlocal (8923.50298s) stopped
T02 >> 1463141338.86985993 redistribute (1317.92919s) started
T02 << 1463141340.83553910 redistribute (1319.89487s) stopped
T02 << 1463141340.83680105 van der Waals (12929.58898s) stopped
T02 << 1463141341.26414800 XC 3D grid (13364.32641s) stopped
T02 >> 1463141341.26418900 Poisson (2405.91696s) started
T02 << 1463141345.80651808 Poisson (2410.45929s) stopped
T02 >> 1463141345.80657411 Hartree integrate/restrict (182.81539s) started
T02 << 1463141345.84427691 Hartree integrate/restrict (182.85309s) stopped
T02 >> 1463141345.84433603 Hartree integrate/restrict (182.85313s) started
T02 << 1463141346.23701596 Hartree integrate/restrict (183.24581s) stopped
T02 >> 1463141346.23709512 Atomic (5041.83916s) started
T02 >> 1463141346.23994708 XC Correction (0.01786s) started
T02 << 1463141346.23996496 XC Correction (0.01787s) stopped
T02 << 1463141358.50030398 Atomic (5054.10237s) stopped
T02 >> 1463141358.50042892 Communicate (4058.43095s) started
T02 << 1463141371.70873499 Communicate (4071.63926s) stopped
T02 << 1463141371.70876598 Hamiltonian (25095.52133s) stopped
T02 >> 1463141371.70878911 LCAO eigensolver (40913.64322s) started
T02 >> 1463141371.70880103 Potential matrix (856.28350s) started
T02 << 1463141373.13644195 Potential matrix (857.71114s) stopped
T02 >> 1463141373.13651395 DistributedAtomicCorrection (477.45538s) started
T02 << 1463141373.92789102 DistributedAtomicCorrection (478.24676s) stopped
T02 >> 1463141373.92799902 Distribute overlap matrix (4272.87979s) started
T02 >> 1463141373.92802405 blocked summation (3324.32429s) started
T02 << 1463141380.86753201 blocked summation (3331.26380s) stopped
T02 >> 1463141380.87673998 Scalapack redistribute (942.81487s) started
T02 << 1463141381.57146311 Scalapack redistribute (943.50960s) stopped
T02 << 1463141381.57155299 Distribute overlap matrix (4280.52334s) stopped
T02 >> 1463141381.57611704 Blacs Orbital Layouts (33633.52884s) started
T02 >> 1463141381.58434701 General diagonalize (33445.46239s) started
T02 << 1463141439.68465900 General diagonalize (33503.56271s) stopped
T02 >> 1463141439.68470407 Redistribute coefs (2.91895s) started
T02 << 1463141439.68935704 Redistribute coefs (2.92361s) stopped
T02 >> 1463141439.68939805 Send coefs to domains (180.01866s) started
T02 << 1463141439.95100188 Send coefs to domains (180.28026s) stopped
T02 << 1463141439.95147705 Blacs Orbital Layouts (33691.90420s) stopped
T02 >> 1463141439.95151496 Calculate projections (1670.61603s) started
T02 << 1463141442.77853298 Calculate projections (1673.44305s) stopped
T02 << 1463141442.77871609 LCAO eigensolver (40984.71314s) stopped
T02 >> 1463141443.94383192 Density (9113.72024s) started
T02 >> 1463141443.94384789 Pseudo density (7527.85972s) started
T02 >> 1463141443.94685698 Calculate density matrix (6873.89978s) started
T02 << 1463141459.53551888 Calculate density matrix (6889.48844s) stopped
T02 >> 1463141459.53557611 Construct density (644.24275s) started
T02 << 1463141460.86249995 Construct density (645.56967s) stopped
T02 >> 1463141460.87663507 Symmetrize density (0.03967s) started
T02 << 1463141460.87669110 Symmetrize density (0.03973s) stopped
T02 << 1463141460.87866592 Pseudo density (7544.79454s) stopped
T02 >> 1463141460.87872005 Atomic density matrices (1388.79659s) started
T02 << 1463141463.79734492 Atomic density matrices (1391.71521s) stopped
T02 >> 1463141463.79739499 Multipole moments (6.37577s) started
T02 << 1463141463.81368995 Multipole moments (6.39207s) stopped
T02 >> 1463141463.81371307 Normalize (3.06018s) started
T02 << 1463141463.81974411 Normalize (3.06622s) stopped
T02 >> 1463141463.81978607 Mix (187.58797s) started
T02 << 1463141464.21293902 Mix (187.98112s) stopped
T02 << 1463141464.21300697 Density (9133.98942s) stopped
T02 >> 1463141464.21303606 Hamiltonian (25095.52134s) started
T02 >> 1463141464.21305203 vbar (11.60611s) started
T02 << 1463141464.23750496 vbar (11.63056s) stopped
T02 >> 1463141464.23764706 XC 3D grid (13364.32644s) started
T02 >> 1463141464.70265698 van der Waals (12929.58904s) started
T02 >> 1463141464.80830407 semilocal (2601.05624s) started
T02 << 1463141470.20281792 semilocal (2606.45076s) stopped
T02 >> 1463141470.27376103 redistribute (1319.89491s) started
T02 << 1463141471.27917004 redistribute (1320.90032s) stopped
T02 >> 1463141471.27929401 libvdwxc nonlocal (8923.50303s) started
T02 << 1463141489.96900702 libvdwxc nonlocal (8942.19274s) stopped
T02 >> 1463141489.96907496 redistribute (1320.90035s) started
T02 << 1463141491.84046888 redistribute (1322.77175s) stopped
T02 << 1463141491.84163308 van der Waals (12956.72802s) stopped
T02 << 1463141492.26449490 XC 3D grid (13392.35329s) stopped
T02 >> 1463141492.26453495 Poisson (2410.45933s) started
T02 << 1463141496.66029596 Poisson (2414.85510s) stopped
T02 >> 1463141496.66035295 Hartree integrate/restrict (183.24584s) started
T02 << 1463141496.69725704 Hartree integrate/restrict (183.28274s) stopped
T02 >> 1463141496.69730902 Hartree integrate/restrict (183.28278s) started
T02 << 1463141497.03996611 Hartree integrate/restrict (183.62543s) stopped
T02 >> 1463141497.04003906 Atomic (5054.10239s) started
T02 >> 1463141497.04279590 XC Correction (0.01789s) started
T02 << 1463141497.04281712 XC Correction (0.01791s) stopped
T02 << 1463141509.24044394 Atomic (5066.30279s) stopped
T02 >> 1463141509.24057293 Communicate (4071.63928s) started
T02 << 1463141522.37126708 Communicate (4084.76997s) stopped
T02 << 1463141522.37130404 Hamiltonian (25153.67961s) stopped
T02 >> 1463141522.37132907 LCAO eigensolver (40984.71316s) started
T02 >> 1463141522.37134194 Potential matrix (857.71118s) started
T02 << 1463141523.80170608 Potential matrix (859.14154s) stopped
T02 >> 1463141523.80177808 DistributedAtomicCorrection (478.24680s) started
T02 << 1463141524.61011600 DistributedAtomicCorrection (479.05513s) stopped
T02 >> 1463141524.61022997 Distribute overlap matrix (4280.52335s) started
T02 >> 1463141524.61025310 blocked summation (3331.26383s) started
T02 << 1463141531.60224009 blocked summation (3338.25582s) stopped
T02 >> 1463141531.61210799 Scalapack redistribute (943.50965s) started
T02 << 1463141532.26879597 Scalapack redistribute (944.16634s) stopped
T02 << 1463141532.26889300 Distribute overlap matrix (4288.18202s) stopped
T02 >> 1463141532.27319098 Blacs Orbital Layouts (33691.90422s) started
T02 >> 1463141532.28177190 General diagonalize (33503.56274s) started
T02 << 1463141589.93512797 General diagonalize (33561.21610s) stopped
T02 >> 1463141589.93518305 Redistribute coefs (2.92364s) started
T02 << 1463141589.94050407 Redistribute coefs (2.92896s) stopped
T02 >> 1463141589.94056702 Send coefs to domains (180.28030s) started
T02 << 1463141590.03666711 Send coefs to domains (180.37640s) stopped
T02 << 1463141590.03716493 Blacs Orbital Layouts (33749.66819s) stopped
T02 >> 1463141590.03720999 Calculate projections (1673.44310s) started
T02 << 1463141592.86451793 Calculate projections (1676.27040s) stopped
T02 << 1463141592.86475396 LCAO eigensolver (41055.20659s) stopped
T02 >> 1463141594.02678394 Density (9133.98943s) started
T02 >> 1463141594.02680111 Pseudo density (7544.79458s) started
T02 >> 1463141594.03040004 Calculate density matrix (6889.48848s) started
T02 << 1463141608.43337798 Calculate density matrix (6903.89146s) stopped
T02 >> 1463141608.43344593 Construct density (645.56972s) started
T02 << 1463141609.76393795 Construct density (646.90021s) stopped
T02 >> 1463141609.78050208 Symmetrize density (0.03975s) started
T02 << 1463141609.78057098 Symmetrize density (0.03982s) stopped
T02 << 1463141609.78289199 Pseudo density (7560.55068s) stopped
T02 >> 1463141609.78295803 Atomic density matrices (1391.71524s) started
T02 << 1463141612.74764490 Atomic density matrices (1394.67993s) stopped
T02 >> 1463141612.74770308 Multipole moments (6.39209s) started
T02 << 1463141612.76383209 Multipole moments (6.40821s) stopped
T02 >> 1463141612.76385593 Normalize (3.06625s) started
T02 << 1463141612.77029395 Normalize (3.07268s) stopped
T02 >> 1463141612.77034211 Mix (187.98119s) started
T02 << 1463141613.15935802 Mix (188.37020s) stopped
T02 << 1463141613.15945601 Density (9153.12210s) stopped
T02 >> 1463141613.15949392 Hamiltonian (25153.67962s) started
T02 >> 1463141613.15951204 vbar (11.63063s) started
T02 << 1463141613.18673897 vbar (11.65786s) stopped
T02 >> 1463141613.18685889 XC 3D grid (13392.35332s) started
T02 >> 1463141613.71334600 van der Waals (12956.72804s) started
T02 >> 1463141613.82059789 semilocal (2606.45085s) started
T02 << 1463141619.18298197 semilocal (2611.81324s) stopped
T02 >> 1463141619.25215101 redistribute (1322.77181s) started
T02 << 1463141620.28373694 redistribute (1323.80339s) stopped
T02 >> 1463141620.28389812 libvdwxc nonlocal (8942.19279s) started
T02 << 1463141639.36641598 libvdwxc nonlocal (8961.27530s) stopped
T02 >> 1463141639.36648011 redistribute (1323.80343s) started
T02 << 1463141640.96635604 redistribute (1325.40331s) stopped
T02 << 1463141640.96767497 van der Waals (12983.98237s) stopped
T02 << 1463141641.39495397 XC 3D grid (13420.56141s) stopped
T02 >> 1463141641.39500403 Poisson (2414.85514s) started
T02 << 1463141645.89676905 Poisson (2419.35690s) stopped
T02 >> 1463141645.89683890 Hartree integrate/restrict (183.62547s) started
T02 << 1463141645.94534111 Hartree integrate/restrict (183.67397s) stopped
T02 >> 1463141645.94539094 Hartree integrate/restrict (183.67400s) started
T02 << 1463141646.26616812 Hartree integrate/restrict (183.99478s) stopped
T02 >> 1463141646.26625609 Atomic (5066.30282s) started
T02 >> 1463141646.26970100 XC Correction (0.01792s) started
T02 << 1463141646.26973104 XC Correction (0.01795s) stopped
T02 << 1463141657.99102807 Atomic (5078.02759s) stopped
T02 >> 1463141657.99115705 Communicate (4084.77000s) started
T02 << 1463141671.15473795 Communicate (4097.93358s) stopped
T02 << 1463141671.15476489 Hamiltonian (25211.67489s) stopped
T02 >> 1463141671.15478492 LCAO eigensolver (41055.20661s) started
T02 >> 1463141671.15479803 Potential matrix (859.14159s) started
T02 << 1463141672.57340288 Potential matrix (860.56019s) stopped
T02 >> 1463141672.57347298 DistributedAtomicCorrection (479.05517s) started
T02 << 1463141673.36628699 DistributedAtomicCorrection (479.84798s) stopped
T02 >> 1463141673.36638308 Distribute overlap matrix (4288.18203s) started
T02 >> 1463141673.36640501 blocked summation (3338.25585s) started
T02 << 1463141680.35216308 blocked summation (3345.24161s) stopped
T02 >> 1463141680.36145997 Scalapack redistribute (944.16639s) started
T02 << 1463141680.93650699 Scalapack redistribute (944.74144s) stopped
T02 << 1463141680.93661594 Distribute overlap matrix (4295.75226s) stopped
T02 >> 1463141680.94088006 Blacs Orbital Layouts (33749.66821s) started
T02 >> 1463141680.94923592 General diagonalize (33561.21614s) started
T02 << 1463141739.14270091 General diagonalize (33619.40961s) stopped
T02 >> 1463141739.14274406 Redistribute coefs (2.92901s) started
T02 << 1463141739.14702296 Redistribute coefs (2.93329s) stopped
T02 >> 1463141739.14706302 Send coefs to domains (180.37644s) started
T02 << 1463141739.33198500 Send coefs to domains (180.56136s) stopped
T02 << 1463141739.33233809 Blacs Orbital Layouts (33808.05967s) stopped
T02 >> 1463141739.33237505 Calculate projections (1676.27046s) started
T02 << 1463141742.15317202 Calculate projections (1679.09126s) stopped
T02 << 1463141742.15350890 LCAO eigensolver (41126.20533s) stopped
T02 << 1463141743.28732491 SCF-cycle (76229.75968s) stopped
T02 >> 1463141747.71856999 Force calculation (9888.65659s) started
T02 >> 1463141747.71860194 LCAO forces (7975.64340s) started
T02 >> 1463141747.71894097 Initial (0.00260s) started
T02 << 1463141747.71895194 Initial (0.00261s) stopped
T02 >> 1463141747.72651505 Get density matrix (4254.69343s) started
T02 << 1463141756.91587996 Get density matrix (4263.88280s) stopped
T02 >> 1463141756.91592312 Potential (1109.23743s) started
T02 << 1463141766.57375693 Potential (1118.89527s) stopped
T02 >> 1463141766.57381201 Get density matrix (4263.88283s) started
T02 << 1463141794.71924305 Get density matrix (4292.02826s) stopped
T02 >> 1463141794.71929908 Prepare TCI loop (312.38482s) started
T02 >> 1463141794.71988297 Get neighbors (249.24125s) started
T02 << 1463141796.83161497 Get neighbors (251.35299s) stopped
T02 >> 1463141796.83208895 broadcast dH (63.00946s) started
T02 << 1463141798.08140302 broadcast dH (64.25877s) stopped
T02 << 1463141798.08144593 Prepare TCI loop (315.74697s) stopped
T02 >> 1463141798.08146501 Not so complicated loop (737.79719s) started
T02 << 1463141804.36489797 Not so complicated loop (744.08062s) stopped
T02 >> 1463141804.49077797 Complicated loop (1543.76079s) started
T02 << 1463141817.80105591 Complicated loop (1557.07107s) stopped
T02 >> 1463141817.81130505 Wait for sum (0.01252s) started
T02 << 1463141817.81138802 Wait for sum (0.01260s) stopped
T02 << 1463141817.81140399 LCAO forces (8045.73620s) stopped
T02 << 1463141835.05464506 Force calculation (9975.99267s) stopped
T02 >> 1463141835.07334900 Initialization (16614.55493s) started
T02 << 1463141835.07353497 Initialization (16614.55511s) stopped
T02 >> 1463141835.07383609 Initialization (16614.55516s) started
T02 << 1463141835.07397199 Initialization (16614.55529s) stopped
T02 >> 1463141835.07410407 Initialization (16614.55531s) started
T02 << 1463141835.07423592 Initialization (16614.55544s) stopped
T02 >> 1463141855.35887694 Initialization (16614.55546s) started
T02 >> 1463141855.46732497 Basic WFS set positions (16.50364s) started
T02 >> 1463141855.46735001 Redistribute (0.05037s) started
T02 << 1463141855.46748400 Redistribute (0.05050s) stopped
T02 << 1463141855.64064193 Basic WFS set positions (16.67696s) stopped
T02 >> 1463141855.64068389 Basis functions set positions (260.82870s) started
T02 << 1463141858.17075396 Basis functions set positions (263.35877s) stopped
T02 >> 1463141858.17500210 TCI: Calculate S, T, P (2452.99865s) started
T02 << 1463141881.94799805 TCI: Calculate S, T, P (2476.77165s) stopped
T02 >> 1463141881.94810605 blocked summation (4713.69241s) started
T02 << 1463141934.60698199 blocked summation (4766.35128s) stopped
T02 >> 1463141934.61588693 Scalapack redistribute (608.70360s) started
T02 << 1463141939.26594210 Scalapack redistribute (613.35365s) stopped
T02 >> 1463141939.26696897 blocked summation (4766.35132s) started
T02 << 1463141940.29590702 blocked summation (4767.38025s) stopped
T02 >> 1463141940.30542493 Scalapack redistribute (613.35371s) started
T02 << 1463141940.64210606 Scalapack redistribute (613.69039s) stopped
T02 >> 1463141940.64414692 Redistribute (0.17164s) started
T02 << 1463141940.64493608 Redistribute (0.17243s) stopped
T02 >> 1463141942.63075900 Redistribute (0.17245s) started
T02 << 1463141942.63134909 Redistribute (0.17304s) stopped
T02 >> 1463141942.64552498 LCAO WFS Initialize (8330.51100s) started
T02 >> 1463141942.64558411 Density initialize from wavefunctions (1655.78855s) started
T02 >> 1463141942.65103412 Calculate density matrix (1136.03245s) started
T02 << 1463141952.56202006 Calculate density matrix (1145.94343s) stopped
T02 >> 1463141952.56207299 Construct density (152.48516s) started
T02 << 1463141953.88977289 Construct density (153.81286s) stopped
T02 >> 1463141953.90395594 Symmetrize density (0.00933s) started
T02 << 1463141953.90401006 Symmetrize density (0.00938s) stopped
T02 << 1463141957.13491511 Density initialize from wavefunctions (1670.27788s) stopped
T02 >> 1463141957.13527799 Hamiltonian (6673.70725s) started
T02 >> 1463141957.13530111 vbar (2.81146s) started
T02 << 1463141957.16075301 vbar (2.83691s) stopped
T02 >> 1463141957.16085601 XC 3D grid (3193.21237s) started
T02 >> 1463141957.61829710 van der Waals (3089.77787s) started
T02 >> 1463141957.72557712 semilocal (627.32438s) started
T02 << 1463141963.18950605 semilocal (632.78831s) stopped
T02 >> 1463141963.25839901 redistribute (306.98480s) started
T02 << 1463141964.15100503 redistribute (307.87741s) stopped
T02 >> 1463141964.15105605 libvdwxc nonlocal (2135.12859s) started
T02 << 1463141982.62190294 libvdwxc nonlocal (2153.59944s) stopped
T02 >> 1463141982.62198305 redistribute (307.87745s) started
T02 << 1463141984.34197211 redistribute (309.59744s) stopped
T02 << 1463141984.34303904 van der Waals (3116.50262s) stopped
T02 << 1463141984.77445698 XC 3D grid (3220.82597s) stopped
T02 >> 1463141984.77451611 Poisson (1163.82492s) started
T02 << 1463141994.29708004 Poisson (1173.34748s) stopped
T02 >> 1463141994.29716492 Hartree integrate/restrict (44.01643s) started
T02 << 1463141994.34740901 Hartree integrate/restrict (44.06668s) stopped
T02 >> 1463141994.34746695 Hartree integrate/restrict (44.06671s) started
T02 << 1463141994.68025804 Hartree integrate/restrict (44.39950s) stopped
T02 >> 1463141994.68038797 Atomic (1272.73803s) started
T02 >> 1463141994.68533206 XC Correction (0.00452s) started
T02 << 1463141994.68535709 XC Correction (0.00455s) stopped
T02 << 1463142007.09358597 Atomic (1285.15123s) stopped
T02 >> 1463142007.09385705 Communicate (997.03777s) started
T02 << 1463142020.06698489 Communicate (1010.01089s) stopped
T02 << 1463142020.06702900 Hamiltonian (6736.63900s) stopped
T02 << 1463142020.06704402 LCAO WFS Initialize (8407.93252s) stopped
T02 << 1463142020.08033204 Initialization (16779.27692s) stopped
T02 >> 1463142020.11083007 SCF-cycle (76229.75970s) started
T02 >> 1463142020.11089110 LCAO eigensolver (41126.20535s) started
T02 >> 1463142020.11090398 Potential matrix (860.56023s) started
T02 << 1463142021.53644109 Potential matrix (861.98577s) stopped
T02 >> 1463142021.53654504 DistributedAtomicCorrection (479.84801s) started
T02 << 1463142022.34704590 DistributedAtomicCorrection (480.65851s) stopped
T02 >> 1463142022.34720206 Distribute overlap matrix (4295.75228s) started
T02 >> 1463142022.34722805 blocked summation (3345.24164s) started
T02 << 1463142029.51549697 blocked summation (3352.40991s) stopped
T02 >> 1463142029.52423310 Scalapack redistribute (944.74151s) started
T02 << 1463142029.87171888 Scalapack redistribute (945.08899s) stopped
T02 << 1463142029.87179708 Distribute overlap matrix (4303.27687s) stopped
T02 >> 1463142029.87640810 Blacs Orbital Layouts (33808.05969s) started
T02 >> 1463142029.88412905 General diagonalize (33619.40964s) started
T02 << 1463142087.44859409 General diagonalize (33676.97411s) stopped
T02 >> 1463142087.44864798 Redistribute coefs (2.93332s) started
T02 << 1463142087.45423293 Redistribute coefs (2.93890s) stopped
T02 >> 1463142087.45428705 Send coefs to domains (180.56141s) started
T02 << 1463142087.57923889 Send coefs to domains (180.68636s) stopped
T02 << 1463142087.57944989 Blacs Orbital Layouts (33865.76273s) stopped
T02 >> 1463142087.57948208 Calculate projections (1679.09131s) started
T02 << 1463142090.40306807 Calculate projections (1681.91490s) stopped
T02 << 1463142090.40326905 LCAO eigensolver (41196.49773s) stopped
T02 >> 1463142091.57185602 Density (9153.12212s) started
T02 >> 1463142091.57187295 Pseudo density (7560.55073s) started
T02 >> 1463142091.57496095 Calculate density matrix (6903.89150s) started
T02 << 1463142106.14698792 Calculate density matrix (6918.46353s) stopped
T02 >> 1463142106.14706206 Construct density (646.90027s) started
T02 << 1463142107.47982907 Construct density (648.23304s) stopped
T02 >> 1463142107.49625611 Symmetrize density (0.03984s) started
T02 << 1463142107.49632502 Symmetrize density (0.03990s) stopped
T02 << 1463142107.49867392 Pseudo density (7576.47753s) stopped
T02 >> 1463142107.49874091 Atomic density matrices (1394.67996s) started
T02 << 1463142110.38950992 Atomic density matrices (1397.57073s) stopped
T02 >> 1463142110.38956499 Multipole moments (6.40823s) started
T02 << 1463142110.40560007 Multipole moments (6.42427s) stopped
T02 >> 1463142110.40562510 Normalize (3.07272s) started
T02 << 1463142110.41297102 Normalize (3.08006s) stopped
T02 >> 1463142110.41302490 Mix (188.37030s) started
T02 << 1463142110.73751712 Mix (188.69479s) stopped
T02 << 1463142110.73758411 Density (9172.28785s) stopped
T02 >> 1463142110.73761606 Hamiltonian (25211.67491s) started
T02 >> 1463142110.73763204 vbar (11.65792s) started
T02 << 1463142110.76312399 vbar (11.68342s) stopped
T02 >> 1463142110.76324797 XC 3D grid (13420.56145s) started
T02 >> 1463142111.30503511 van der Waals (12983.98243s) started
T02 >> 1463142111.41173196 semilocal (2611.81338s) started
T02 << 1463142116.78905511 semilocal (2617.19070s) stopped
T02 >> 1463142116.85852695 redistribute (1325.40337s) started
T02 << 1463142117.88047409 redistribute (1326.42532s) stopped
T02 >> 1463142117.88062811 libvdwxc nonlocal (8961.27535s) started
T02 << 1463142136.53558302 libvdwxc nonlocal (8979.93030s) stopped
T02 >> 1463142136.53569007 redistribute (1326.42535s) started
T02 << 1463142138.28696609 redistribute (1328.17663s) stopped
T02 << 1463142138.28820205 van der Waals (13010.96560s) stopped
T02 << 1463142138.71224904 XC 3D grid (13448.51045s) stopped
T02 >> 1463142138.71230102 Poisson (2419.35695s) started
T02 << 1463142143.16387296 Poisson (2423.80853s) stopped
T02 >> 1463142143.16402197 Hartree integrate/restrict (183.99482s) started
T02 << 1463142143.21205211 Hartree integrate/restrict (184.04285s) stopped
T02 >> 1463142143.21220207 Hartree integrate/restrict (184.04295s) started
T02 << 1463142143.60964489 Hartree integrate/restrict (184.44039s) stopped
T02 >> 1463142143.60976410 Atomic (5078.02762s) started
T02 >> 1463142143.61345005 XC Correction (0.01797s) started
T02 << 1463142143.61348104 XC Correction (0.01800s) stopped
T02 << 1463142156.01020288 Atomic (5090.42806s) stopped
T02 >> 1463142156.01037407 Communicate (4097.93360s) started
T02 << 1463142169.09358501 Communicate (4111.01681s) stopped
T02 << 1463142169.09363008 Hamiltonian (25270.03092s) stopped
T02 >> 1463142169.09366107 LCAO eigensolver (41196.49775s) started
T02 >> 1463142169.09367609 Potential matrix (861.98583s) started
T02 << 1463142170.52553892 Potential matrix (863.41769s) stopped
T02 >> 1463142170.52562499 DistributedAtomicCorrection (480.65856s) started
T02 << 1463142171.34300494 DistributedAtomicCorrection (481.47594s) stopped
T02 >> 1463142171.34315801 Distribute overlap matrix (4303.27689s) started
T02 >> 1463142171.34318304 blocked summation (3352.40995s) started
T02 << 1463142178.54720211 blocked summation (3359.61397s) stopped
T02 >> 1463142178.55663300 Scalapack redistribute (945.08905s) started
T02 << 1463142178.85475492 Scalapack redistribute (945.38717s) stopped
T02 << 1463142178.85485291 Distribute overlap matrix (4310.78858s) stopped
T02 >> 1463142178.85932398 Blacs Orbital Layouts (33865.76275s) started
T02 >> 1463142178.86718893 General diagonalize (33676.97415s) started
T02 << 1463142237.14536500 General diagonalize (33735.25233s) stopped
T02 >> 1463142237.14541602 Redistribute coefs (2.93894s) started
T02 << 1463142237.15073109 Redistribute coefs (2.94426s) stopped
T02 >> 1463142237.15079999 Send coefs to domains (180.68641s) started
T02 << 1463142237.57907295 Send coefs to domains (181.11468s) stopped
T02 << 1463142237.57928491 Blacs Orbital Layouts (33924.48271s) stopped
T02 >> 1463142237.57933688 Calculate projections (1681.91496s) started
T02 << 1463142240.40542698 Calculate projections (1684.74105s) stopped
T02 << 1463142240.40563297 LCAO eigensolver (41267.80972s) stopped
T02 >> 1463142241.57516193 Density (9172.28786s) started
T02 >> 1463142241.57517910 Pseudo density (7576.47758s) started
T02 >> 1463142241.57822895 Calculate density matrix (6918.46358s) started
T02 << 1463142255.77466893 Calculate density matrix (6932.66002s) stopped
T02 >> 1463142255.77474308 Construct density (648.23310s) started
T02 << 1463142257.11341596 Construct density (649.57177s) stopped
T02 >> 1463142257.12991190 Symmetrize density (0.03992s) started
T02 << 1463142257.12998199 Symmetrize density (0.03999s) stopped
T02 << 1463142257.13232803 Pseudo density (7592.03473s) stopped
T02 >> 1463142257.13239598 Atomic density matrices (1397.57076s) started
T02 << 1463142260.09450006 Atomic density matrices (1400.53286s) stopped
T02 >> 1463142260.09455490 Multipole moments (6.42428s) started
T02 << 1463142260.11033797 Multipole moments (6.44007s) stopped
T02 >> 1463142260.11036491 Normalize (3.08010s) started
T02 << 1463142260.11659694 Normalize (3.08634s) stopped
T02 >> 1463142260.11664701 Mix (188.69486s) started
T02 << 1463142260.55636597 Mix (189.13457s) stopped
T02 << 1463142260.55641794 Density (9191.26912s) stopped
T02 >> 1463142260.55644298 Hamiltonian (25270.03093s) started
T02 >> 1463142260.55645704 vbar (11.68349s) started
T02 << 1463142260.57420897 vbar (11.70124s) stopped
T02 >> 1463142260.57429504 XC 3D grid (13448.51049s) started
T02 >> 1463142261.04115796 van der Waals (13010.96562s) started
T02 >> 1463142261.14498496 semilocal (2617.19080s) started
T02 << 1463142266.61184406 semilocal (2622.65766s) stopped
T02 >> 1463142266.68090701 redistribute (1328.17669s) started
T02 << 1463142267.56676507 redistribute (1329.06255s) stopped
T02 >> 1463142267.56687808 libvdwxc nonlocal (8979.93038s) started
T02 << 1463142286.15392208 libvdwxc nonlocal (8998.51743s) stopped
T02 >> 1463142286.15399194 redistribute (1329.06258s) started
T02 << 1463142288.62291789 redistribute (1331.53151s) stopped
T02 << 1463142288.62432003 van der Waals (13038.54879s) stopped
T02 << 1463142289.04838705 XC 3D grid (13476.98459s) stopped
T02 >> 1463142289.04842591 Poisson (2423.80864s) started
T02 << 1463142293.57404304 Poisson (2428.33426s) stopped
T02 >> 1463142293.57410312 Hartree integrate/restrict (184.44045s) started
T02 << 1463142293.61190104 Hartree integrate/restrict (184.47825s) stopped
T02 >> 1463142293.61197901 Hartree integrate/restrict (184.47830s) started
T02 << 1463142293.93845105 Hartree integrate/restrict (184.80477s) stopped
T02 >> 1463142293.93854594 Atomic (5090.42808s) started
T02 >> 1463142293.94143605 XC Correction (0.01801s) started
T02 << 1463142293.94145298 XC Correction (0.01803s) stopped
T02 << 1463142306.35408902 Atomic (5102.84362s) stopped
T02 >> 1463142306.35421300 Communicate (4111.01684s) started
T02 << 1463142319.52837205 Communicate (4124.19100s) stopped
T02 << 1463142319.52839804 Hamiltonian (25329.00289s) stopped
T02 >> 1463142319.52841806 LCAO eigensolver (41267.80974s) started
T02 >> 1463142319.52842999 Potential matrix (863.41774s) started
T02 << 1463142320.96009588 Potential matrix (864.84940s) stopped
T02 >> 1463142320.96016598 DistributedAtomicCorrection (481.47598s) started
T02 << 1463142321.74230504 DistributedAtomicCorrection (482.25812s) stopped
T02 >> 1463142321.74241304 Distribute overlap matrix (4310.78860s) started
T02 >> 1463142321.74243593 blocked summation (3359.61401s) started
T02 << 1463142329.00553107 blocked summation (3366.87711s) stopped
T02 >> 1463142329.01504207 Scalapack redistribute (945.38723s) started
T02 << 1463142329.37621093 Scalapack redistribute (945.74840s) stopped
T02 << 1463142329.37632704 Distribute overlap matrix (4318.42251s) stopped
T02 >> 1463142329.38154888 Blacs Orbital Layouts (33924.48273s) started
T02 >> 1463142329.38975596 General diagonalize (33735.25237s) started
T02 << 1463142386.19325995 General diagonalize (33792.05587s) stopped
T02 >> 1463142386.19330192 Redistribute coefs (2.94431s) started
T02 << 1463142386.19800496 Redistribute coefs (2.94902s) stopped
T02 >> 1463142386.19804597 Send coefs to domains (181.11473s) started
T02 << 1463142386.44880700 Send coefs to domains (181.36549s) stopped
T02 << 1463142386.44907093 Blacs Orbital Layouts (33981.55025s) stopped
T02 >> 1463142386.44911289 Calculate projections (1684.74111s) started
T02 << 1463142389.27062201 Calculate projections (1687.56262s) stopped
T02 << 1463142389.27096105 LCAO eigensolver (41337.55228s) stopped
T02 >> 1463142390.44484401 Density (9191.26913s) started
T02 >> 1463142390.44485903 Pseudo density (7592.03479s) started
T02 >> 1463142390.44826603 Calculate density matrix (6932.66007s) started
T02 << 1463142405.51912403 Calculate density matrix (6947.73093s) stopped
T02 >> 1463142405.51917911 Construct density (649.57183s) started
T02 << 1463142406.84642291 Construct density (650.89908s) stopped
T02 >> 1463142406.86011100 Symmetrize density (0.04001s) started
T02 << 1463142406.86016607 Symmetrize density (0.04006s) stopped
T02 << 1463142406.86213303 Pseudo density (7608.45206s) stopped
T02 >> 1463142406.86218810 Atomic density matrices (1400.53289s) started
T02 << 1463142409.73091197 Atomic density matrices (1403.40161s) stopped
T02 >> 1463142409.73096204 Multipole moments (6.44008s) started
T02 << 1463142409.74781704 Multipole moments (6.45694s) stopped
T02 >> 1463142409.74784088 Normalize (3.08637s) started
T02 << 1463142409.75381303 Normalize (3.09234s) stopped
T02 >> 1463142409.75386000 Mix (189.13462s) started
T02 << 1463142410.15823197 Mix (189.53900s) stopped
T02 << 1463142410.15829396 Density (9210.98258s) stopped
T02 >> 1463142410.15832496 Hamiltonian (25329.00290s) started
T02 >> 1463142410.15833998 vbar (11.70129s) started
T02 << 1463142410.17904401 vbar (11.72199s) stopped
T02 >> 1463142410.17913604 XC 3D grid (13476.98462s) started
T02 >> 1463142410.65548491 van der Waals (13038.54885s) started
T02 >> 1463142410.76162696 semilocal (2622.65770s) started
T02 << 1463142416.22419500 semilocal (2628.12027s) stopped
T02 >> 1463142416.29273200 redistribute (1331.53155s) started
T02 << 1463142417.21188903 redistribute (1332.45070s) stopped
T02 >> 1463142417.21199894 libvdwxc nonlocal (8998.51748s) started
T02 << 1463142435.73938990 libvdwxc nonlocal (9017.04487s) stopped
T02 >> 1463142435.73946691 redistribute (1332.45074s) started
T02 << 1463142437.67598891 redistribute (1334.38726s) stopped
T02 << 1463142437.67798305 van der Waals (13065.57135s) stopped
T02 << 1463142438.08908296 XC 3D grid (13504.89456s) stopped
T02 >> 1463142438.08913994 Poisson (2428.33430s) started
T02 << 1463142442.53552508 Poisson (2432.78068s) stopped
T02 >> 1463142442.53560209 Hartree integrate/restrict (184.80482s) started
T02 << 1463142442.57865500 Hartree integrate/restrict (184.84787s) stopped
T02 >> 1463142442.57870412 Hartree integrate/restrict (184.84790s) started
T02 << 1463142442.91645002 Hartree integrate/restrict (185.18565s) stopped
T02 >> 1463142442.91653895 Atomic (5102.84365s) started
T02 >> 1463142442.92024207 XC Correction (0.01804s) started
T02 << 1463142442.92026401 XC Correction (0.01806s) stopped
T02 << 1463142455.28921103 Atomic (5115.21632s) stopped
T02 >> 1463142455.28936291 Communicate (4124.19101s) started
T02 << 1463142468.21787310 Communicate (4137.11952s) stopped
T02 << 1463142468.21791506 Hamiltonian (25387.06249s) stopped
T02 >> 1463142468.21794295 LCAO eigensolver (41337.55230s) started
T02 >> 1463142468.21795702 Potential matrix (864.84944s) started
T02 << 1463142469.63292408 Potential matrix (866.26441s) stopped
T02 >> 1463142469.63302493 DistributedAtomicCorrection (482.25815s) started
T02 << 1463142470.43753290 DistributedAtomicCorrection (483.06266s) stopped
T02 >> 1463142470.43769002 Distribute overlap matrix (4318.42252s) started
T02 >> 1463142470.43771601 blocked summation (3366.87714s) started
T02 << 1463142477.73697901 blocked summation (3374.17640s) stopped
T02 >> 1463142477.74671888 Scalapack redistribute (945.74847s) started
T02 << 1463142478.17726588 Scalapack redistribute (946.17902s) stopped
T02 << 1463142478.17737508 Distribute overlap matrix (4326.16221s) stopped
T02 >> 1463142478.18175602 Blacs Orbital Layouts (33981.55027s) started
T02 >> 1463142478.18954992 General diagonalize (33792.05590s) started
T02 << 1463142533.02798390 General diagonalize (33846.89434s) stopped
T02 >> 1463142533.02803802 Redistribute coefs (2.94905s) started
T02 << 1463142533.03319001 Redistribute coefs (2.95420s) stopped
T02 >> 1463142533.03323793 Send coefs to domains (181.36553s) started
T02 << 1463142533.26393104 Send coefs to domains (181.59622s) stopped
T02 << 1463142533.26419497 Blacs Orbital Layouts (34036.63271s) stopped
T02 >> 1463142533.26424503 Calculate projections (1687.56267s) started
T02 << 1463142536.08918810 Calculate projections (1690.38761s) stopped
T02 << 1463142536.08952999 LCAO eigensolver (41405.42389s) stopped
T02 >> 1463142537.25914502 Density (9210.98259s) started
T02 >> 1463142537.25916195 Pseudo density (7608.45210s) started
T02 >> 1463142537.26273298 Calculate density matrix (6947.73097s) started
T02 << 1463142551.58264303 Calculate density matrix (6962.05088s) stopped
T02 >> 1463142551.58271599 Construct density (650.89913s) started
T02 << 1463142552.92077804 Construct density (652.23719s) stopped
T02 >> 1463142552.93722510 Symmetrize density (0.04008s) started
T02 << 1463142552.93729401 Symmetrize density (0.04015s) stopped
T02 << 1463142552.93963099 Pseudo density (7624.13257s) stopped
T02 >> 1463142552.93970203 Atomic density matrices (1403.40164s) started
T02 << 1463142555.78983307 Atomic density matrices (1406.25177s) stopped
T02 >> 1463142555.78988910 Multipole moments (6.45696s) started
T02 << 1463142555.80594611 Multipole moments (6.47301s) stopped
T02 >> 1463142555.80596995 Normalize (3.09238s) started
T02 << 1463142555.81245995 Normalize (3.09887s) stopped
T02 >> 1463142555.81251001 Mix (189.53906s) started
T02 << 1463142556.24860811 Mix (189.97515s) stopped
T02 << 1463142556.24866700 Density (9229.97212s) stopped
T02 >> 1463142556.24869609 Hamiltonian (25387.06250s) started
T02 >> 1463142556.24871111 vbar (11.72203s) started
T02 << 1463142556.27089906 vbar (11.74421s) stopped
T02 >> 1463142556.27106595 XC 3D grid (13504.89461s) started
T02 >> 1463142556.74367499 van der Waals (13065.57141s) started
T02 >> 1463142556.85107493 semilocal (2628.12034s) started
T02 << 1463142562.21374798 semilocal (2633.48301s) stopped
T02 >> 1463142562.28055906 redistribute (1334.38733s) started
T02 << 1463142563.28935003 redistribute (1335.39612s) stopped
T02 >> 1463142563.28950405 libvdwxc nonlocal (9017.04492s) started
T02 << 1463142582.08527803 libvdwxc nonlocal (9035.84070s) stopped
T02 >> 1463142582.08533812 redistribute (1335.39616s) started
T02 << 1463142583.68425989 redistribute (1336.99508s) stopped
T02 << 1463142583.68602991 van der Waals (13092.51376s) stopped
T02 << 1463142584.09832811 XC 3D grid (13532.72187s) stopped
T02 >> 1463142584.09838200 Poisson (2432.78074s) started
T02 << 1463142588.46725011 Poisson (2437.14961s) stopped
T02 >> 1463142588.46734309 Hartree integrate/restrict (185.18569s) started
T02 << 1463142588.51038790 Hartree integrate/restrict (185.22873s) stopped
T02 >> 1463142588.51044703 Hartree integrate/restrict (185.22877s) started
T02 << 1463142588.87847900 Hartree integrate/restrict (185.59680s) stopped
T02 >> 1463142588.87856293 Atomic (5115.21635s) started
T02 >> 1463142588.88133001 XC Correction (0.01807s) started
T02 << 1463142588.88134909 XC Correction (0.01809s) stopped
T02 << 1463142600.73952508 Atomic (5127.07731s) stopped
T02 >> 1463142600.73965311 Communicate (4137.11955s) started
T02 << 1463142613.81594706 Communicate (4150.19585s) stopped
T02 << 1463142613.81597805 Hamiltonian (25444.62979s) stopped
T02 >> 1463142613.81599998 LCAO eigensolver (41405.42390s) started
T02 >> 1463142613.81601191 Potential matrix (866.26447s) started
T02 << 1463142615.24908710 Potential matrix (867.69754s) stopped
T02 >> 1463142615.24915600 DistributedAtomicCorrection (483.06271s) started
T02 << 1463142616.03674889 DistributedAtomicCorrection (483.85030s) stopped
T02 >> 1463142616.03685689 Distribute overlap matrix (4326.16222s) started
T02 >> 1463142616.03688002 blocked summation (3374.17644s) started
T02 << 1463142623.25111508 blocked summation (3381.39067s) stopped
T02 >> 1463142623.26040196 Scalapack redistribute (946.17908s) started
T02 << 1463142623.62412596 Scalapack redistribute (946.54280s) stopped
T02 << 1463142623.62419605 Distribute overlap matrix (4333.74956s) stopped
T02 >> 1463142623.62867999 Blacs Orbital Layouts (34036.63273s) started
T02 >> 1463142623.63650799 General diagonalize (33846.89438s) started
T02 << 1463142681.05946803 General diagonalize (33904.31734s) stopped
T02 >> 1463142681.05951095 Redistribute coefs (2.95424s) started
T02 << 1463142681.06403899 Redistribute coefs (2.95877s) stopped
T02 >> 1463142681.06407905 Send coefs to domains (181.59627s) started
T02 << 1463142681.26647806 Send coefs to domains (181.79867s) stopped
T02 << 1463142681.26668406 Blacs Orbital Layouts (34094.27074s) stopped
T02 >> 1463142681.26672506 Calculate projections (1690.38767s) started
T02 << 1463142684.09008503 Calculate projections (1693.21103s) stopped
T02 << 1463142684.09042096 LCAO eigensolver (41475.69833s) stopped
T02 << 1463142685.26142192 SCF-cycle (76894.91029s) stopped
T02 >> 1463142689.67307210 Force calculation (9975.99270s) started
T02 >> 1463142689.67310905 LCAO forces (8045.73621s) started
T02 >> 1463142689.67344093 Initial (0.00262s) started
T02 << 1463142689.67345190 Initial (0.00264s) stopped
T02 >> 1463142689.68076205 Get density matrix (4292.02829s) started
T02 << 1463142698.85339808 Get density matrix (4301.20093s) stopped
T02 >> 1463142698.85346293 Potential (1118.89531s) started
T02 << 1463142708.47984505 Potential (1128.52169s) stopped
T02 >> 1463142708.47990298 Get density matrix (4301.20098s) started
T02 << 1463142736.48366499 Get density matrix (4329.20474s) stopped
T02 >> 1463142736.48374510 Prepare TCI loop (315.74698s) started
T02 >> 1463142736.48429394 Get neighbors (251.35303s) started
T02 << 1463142738.56464005 Get neighbors (253.43338s) stopped
T02 >> 1463142738.56501389 broadcast dH (64.25880s) started
T02 << 1463142739.66702390 broadcast dH (65.36081s) stopped
T02 << 1463142739.66706610 Prepare TCI loop (318.93030s) stopped
T02 >> 1463142739.66710901 Not so complicated loop (744.08066s) started
T02 << 1463142745.94835496 Not so complicated loop (750.36190s) stopped
T02 >> 1463142746.07192397 Complicated loop (1557.07110s) started
T02 << 1463142759.31448793 Complicated loop (1570.31367s) stopped
T02 >> 1463142759.32552409 Wait for sum (0.01262s) started
T02 << 1463142759.32561111 Wait for sum (0.01271s) stopped
T02 << 1463142759.32562995 LCAO forces (8115.38873s) stopped
T02 << 1463142776.75976610 Force calculation (10063.07939s) stopped
T02 >> 1463142776.77844810 Initialization (16779.27693s) started
T02 << 1463142776.77863693 Initialization (16779.27712s) stopped
T02 >> 1463142776.77888489 Initialization (16779.27714s) started
T02 << 1463142776.77902389 Initialization (16779.27728s) stopped
T02 >> 1463142776.77915907 Initialization (16779.27729s) started
T02 << 1463142776.77929497 Initialization (16779.27743s) stopped
T02 >> 1463142797.10978293 Initialization (16779.27745s) started
T02 >> 1463142797.20677209 Basic WFS set positions (16.67699s) started
T02 >> 1463142797.20679688 Redistribute (0.05052s) started
T02 << 1463142797.20693493 Redistribute (0.05065s) stopped
T02 << 1463142797.37881494 Basic WFS set positions (16.84903s) stopped
T02 >> 1463142797.37886500 Basis functions set positions (263.35880s) started
T02 << 1463142799.79580212 Basis functions set positions (265.77574s) stopped
T02 >> 1463142799.79929495 TCI: Calculate S, T, P (2476.77168s) started
T02 << 1463142823.23371410 TCI: Calculate S, T, P (2500.20610s) stopped
T02 >> 1463142823.23382401 blocked summation (4767.38029s) started
T02 << 1463142875.47718310 blocked summation (4819.62365s) stopped
T02 >> 1463142875.48642612 Scalapack redistribute (613.69044s) started
T02 << 1463142881.02927303 Scalapack redistribute (619.23329s) stopped
T02 >> 1463142881.03025103 blocked summation (4819.62368s) started
T02 << 1463142882.01548409 blocked summation (4820.60891s) stopped
T02 >> 1463142882.02511597 Scalapack redistribute (619.23332s) started
T02 << 1463142882.31459689 Scalapack redistribute (619.52280s) stopped
T02 >> 1463142882.31658292 Redistribute (0.17305s) started
T02 << 1463142882.31735897 Redistribute (0.17383s) stopped
T02 >> 1463142884.27301908 Redistribute (0.17385s) started
T02 << 1463142884.27367592 Redistribute (0.17450s) stopped
T02 >> 1463142884.28820395 LCAO WFS Initialize (8407.93254s) started
T02 >> 1463142884.28826690 Density initialize from wavefunctions (1670.27796s) started
T02 >> 1463142884.29522395 Calculate density matrix (1145.94348s) started
T02 << 1463142894.23155594 Calculate density matrix (1155.87981s) stopped
T02 >> 1463142894.23161101 Construct density (153.81291s) started
T02 << 1463142895.54771996 Construct density (155.12902s) stopped
T02 >> 1463142895.56157303 Symmetrize density (0.00940s) started
T02 << 1463142895.56162906 Symmetrize density (0.00946s) stopped
T02 << 1463142898.88917899 Density initialize from wavefunctions (1684.87887s) stopped
T02 >> 1463142898.88944888 Hamiltonian (6736.63901s) started
T02 >> 1463142898.88946700 vbar (2.83697s) started
T02 << 1463142898.91004395 vbar (2.85755s) stopped
T02 >> 1463142898.91016889 XC 3D grid (3220.82602s) started
T02 >> 1463142899.41004705 van der Waals (3116.50266s) started
T02 >> 1463142899.51484299 semilocal (632.78836s) started
T02 << 1463142904.94719601 semilocal (638.22072s) stopped
T02 >> 1463142905.01616192 redistribute (309.59748s) started
T02 << 1463142905.94864702 redistribute (310.52996s) stopped
T02 >> 1463142905.94870210 libvdwxc nonlocal (2153.59950s) started
T02 << 1463142924.91019893 libvdwxc nonlocal (2172.56099s) stopped
T02 >> 1463142924.91027808 redistribute (310.53001s) started
T02 << 1463142926.56454492 redistribute (312.18427s) stopped
T02 << 1463142926.56644201 van der Waals (3143.65906s) stopped
T02 << 1463142926.99915791 XC 3D grid (3248.91501s) stopped
T02 >> 1463142926.99922109 Poisson (1173.34754s) started
T02 << 1463142936.83164096 Poisson (1183.17996s) stopped
T02 >> 1463142936.83175802 Hartree integrate/restrict (44.39957s) started
T02 << 1463142936.87668204 Hartree integrate/restrict (44.44449s) stopped
T02 >> 1463142936.87673998 Hartree integrate/restrict (44.44453s) started
T02 << 1463142937.20343304 Hartree integrate/restrict (44.77122s) stopped
T02 >> 1463142937.20352006 Atomic (1285.15126s) started
T02 >> 1463142937.20840812 XC Correction (0.00456s) started
T02 << 1463142937.20844197 XC Correction (0.00460s) stopped
T02 << 1463142950.08854508 Atomic (1298.03629s) stopped
T02 >> 1463142950.08881092 Communicate (1010.01092s) started
T02 << 1463142962.94742990 Communicate (1022.86954s) stopped
T02 << 1463142962.94747496 Hamiltonian (6800.69704s) stopped
T02 << 1463142962.94748998 LCAO WFS Initialize (8486.59182s) stopped
T02 << 1463142962.96072507 Initialization (16945.12839s) stopped
T02 >> 1463142962.99098492 SCF-cycle (76894.91032s) started
T02 >> 1463142962.99104810 LCAO eigensolver (41475.69834s) started
T02 >> 1463142962.99106193 Potential matrix (867.69758s) started
T02 << 1463142964.41335201 Potential matrix (869.11987s) stopped
T02 >> 1463142964.41343808 DistributedAtomicCorrection (483.85033s) started
T02 << 1463142965.22227693 DistributedAtomicCorrection (484.65917s) stopped
T02 >> 1463142965.22242093 Distribute overlap matrix (4333.74958s) started
T02 >> 1463142965.22244811 blocked summation (3381.39071s) started
T02 << 1463142971.95194101 blocked summation (3388.12020s) stopped
T02 >> 1463142971.96213603 Scalapack redistribute (946.54284s) started
T02 << 1463142972.78188109 Scalapack redistribute (947.36259s) stopped
T02 << 1463142972.78198409 Distribute overlap matrix (4341.30914s) stopped
T02 >> 1463142972.78644109 Blacs Orbital Layouts (34094.27075s) started
T02 >> 1463142972.79421806 General diagonalize (33904.31738s) started
T02 << 1463143027.75897002 General diagonalize (33959.28213s) stopped
T02 >> 1463143027.75902200 Redistribute coefs (2.95880s) started
T02 << 1463143027.76415396 Redistribute coefs (2.96393s) stopped
T02 >> 1463143027.76422191 Send coefs to domains (181.79870s) started
T02 << 1463143028.05300307 Send coefs to domains (182.08748s) stopped
T02 << 1463143028.05328393 Blacs Orbital Layouts (34149.53760s) stopped
T02 >> 1463143028.05331707 Calculate projections (1693.21108s) started
T02 << 1463143030.87116790 Calculate projections (1696.02893s) stopped
T02 << 1463143030.87156796 LCAO eigensolver (41543.57886s) stopped
T02 >> 1463143032.01664996 Density (9229.97213s) started
T02 >> 1463143032.01666498 Pseudo density (7624.13263s) started
T02 >> 1463143032.01946712 Calculate density matrix (6962.05092s) started
T02 << 1463143047.25708890 Calculate density matrix (6977.28855s) stopped
T02 >> 1463143047.25715089 Construct density (652.23725s) started
T02 << 1463143048.57779098 Construct density (653.55789s) stopped
T02 >> 1463143048.59207702 Symmetrize density (0.04017s) started
T02 << 1463143048.59213209 Symmetrize density (0.04022s) stopped
T02 << 1463143048.59409809 Pseudo density (7640.71006s) stopped
T02 >> 1463143048.59415388 Atomic density matrices (1406.25180s) started
T02 << 1463143051.52470303 Atomic density matrices (1409.18235s) stopped
T02 >> 1463143051.52475405 Multipole moments (6.47303s) started
T02 << 1463143051.54228401 Multipole moments (6.49056s) stopped
T02 >> 1463143051.54230809 Normalize (3.09890s) started
T02 << 1463143051.54824495 Normalize (3.10484s) stopped
T02 >> 1463143051.54829097 Mix (189.97521s) started
T02 << 1463143051.91781497 Mix (190.34473s) stopped
T02 << 1463143051.91787195 Density (9249.87335s) stopped
T02 >> 1463143051.91789889 Hamiltonian (25444.62980s) started
T02 >> 1463143051.91791296 vbar (11.74431s) started
T02 << 1463143051.94334412 vbar (11.76974s) stopped
T02 >> 1463143051.94348693 XC 3D grid (13532.72192s) started
T02 >> 1463143052.41246796 van der Waals (13092.51381s) started
T02 >> 1463143052.51620889 semilocal (2633.48314s) started
T02 << 1463143057.84071994 semilocal (2638.80765s) stopped
T02 >> 1463143057.91245294 redistribute (1336.99519s) started
T02 << 1463143058.95167804 redistribute (1338.03441s) stopped
T02 >> 1463143058.95180106 libvdwxc nonlocal (9035.84074s) started
T02 << 1463143077.51911402 libvdwxc nonlocal (9054.40805s) stopped
T02 >> 1463143077.51919603 redistribute (1338.03445s) started
T02 << 1463143079.42404294 redistribute (1339.93929s) stopped
T02 << 1463143079.42552090 van der Waals (13119.52687s) stopped
T02 << 1463143079.90209508 XC 3D grid (13560.68052s) stopped
T02 >> 1463143079.90214610 Poisson (2437.14967s) started
T02 << 1463143084.39823794 Poisson (2441.64577s) stopped
T02 >> 1463143084.39835000 Hartree integrate/restrict (185.59684s) started
T02 << 1463143084.43369102 Hartree integrate/restrict (185.63218s) stopped
T02 >> 1463143084.43383598 Hartree integrate/restrict (185.63228s) started
T02 << 1463143084.77427602 Hartree integrate/restrict (185.97272s) stopped
T02 >> 1463143084.77438807 Atomic (5127.07733s) started
T02 >> 1463143084.77779698 XC Correction (0.01810s) started
T02 << 1463143084.77781510 XC Correction (0.01812s) stopped
T02 << 1463143097.70937991 Atomic (5140.01232s) stopped
T02 >> 1463143097.70951605 Communicate (4150.19587s) started
T02 << 1463143110.38141489 Communicate (4162.86777s) stopped
T02 << 1463143110.38145590 Hamiltonian (25503.09335s) stopped
T02 >> 1463143110.38148189 LCAO eigensolver (41543.57888s) started
T02 >> 1463143110.38149500 Potential matrix (869.11992s) started
T02 << 1463143111.80970907 Potential matrix (870.54814s) stopped
T02 >> 1463143111.80977893 DistributedAtomicCorrection (484.65922s) started
T02 << 1463143112.59031510 DistributedAtomicCorrection (485.43975s) stopped
T02 >> 1463143112.59042406 Distribute overlap matrix (4341.30915s) started
T02 >> 1463143112.59044909 blocked summation (3388.12024s) started
T02 << 1463143119.32243109 blocked summation (3394.85222s) stopped
T02 >> 1463143119.33218193 Scalapack redistribute (947.36264s) started
T02 << 1463143120.10079789 Scalapack redistribute (948.13126s) stopped
T02 << 1463143120.10089707 Distribute overlap matrix (4348.81962s) stopped
T02 >> 1463143120.10501099 Blacs Orbital Layouts (34149.53762s) started
T02 >> 1463143120.11267996 General diagonalize (33959.28217s) started
T02 << 1463143177.82614207 General diagonalize (34016.99563s) stopped
T02 >> 1463143177.82618690 Redistribute coefs (2.96398s) started
T02 << 1463143177.83098602 Redistribute coefs (2.96878s) stopped
T02 >> 1463143177.83102489 Send coefs to domains (182.08752s) started
T02 << 1463143177.93707895 Send coefs to domains (182.19358s) stopped
T02 << 1463143177.93726110 Blacs Orbital Layouts (34207.36987s) stopped
T02 >> 1463143177.93730307 Calculate projections (1696.02898s) started
T02 << 1463143180.75498295 Calculate projections (1698.84666s) stopped
T02 << 1463143180.75532889 LCAO eigensolver (41613.95273s) stopped
T02 >> 1463143181.90733504 Density (9249.87337s) started
T02 >> 1463143181.90735006 Pseudo density (7640.71011s) started
T02 >> 1463143181.90976191 Calculate density matrix (6977.28859s) started
T02 << 1463143197.81237411 Calculate density matrix (6993.19121s) stopped
T02 >> 1463143197.81242704 Construct density (653.55794s) started
T02 << 1463143199.13644409 Construct density (654.88195s) stopped
T02 >> 1463143199.15096307 Symmetrize density (0.04024s) started
T02 << 1463143199.15101910 Symmetrize density (0.04030s) stopped
T02 << 1463143199.15298104 Pseudo density (7657.95574s) stopped
T02 >> 1463143199.15303802 Atomic density matrices (1409.18238s) started
T02 << 1463143202.15067005 Atomic density matrices (1412.18001s) stopped
T02 >> 1463143202.15071988 Multipole moments (6.49058s) started
T02 << 1463143202.16773605 Multipole moments (6.50759s) stopped
T02 >> 1463143202.16775990 Normalize (3.10487s) started
T02 << 1463143202.17356491 Normalize (3.11068s) stopped
T02 >> 1463143202.17362189 Mix (190.34479s) started
T02 << 1463143202.59780693 Mix (190.76897s) stopped
T02 << 1463143202.59785199 Density (9270.56388s) stopped
T02 >> 1463143202.59787607 Hamiltonian (25503.09337s) started
T02 >> 1463143202.59788990 vbar (11.76982s) started
T02 << 1463143202.61846709 vbar (11.79039s) stopped
T02 >> 1463143202.61857104 XC 3D grid (13560.68056s) started
T02 >> 1463143203.08691311 van der Waals (13119.52691s) started
T02 >> 1463143203.19150305 semilocal (2638.80774s) started
T02 << 1463143208.57427597 semilocal (2644.19052s) stopped
T02 >> 1463143208.64446211 redistribute (1339.93935s) started
T02 << 1463143209.63519001 redistribute (1340.93007s) stopped
T02 >> 1463143209.63530588 libvdwxc nonlocal (9054.40812s) started
T02 << 1463143228.04961610 libvdwxc nonlocal (9072.82243s) stopped
T02 >> 1463143228.04970288 redistribute (1340.93011s) started
T02 << 1463143229.83784699 redistribute (1342.71825s) stopped
T02 << 1463143229.83977699 van der Waals (13146.27978s) stopped
T02 << 1463143230.25542998 XC 3D grid (13588.31742s) stopped
T02 >> 1463143230.25548601 Poisson (2441.64585s) started
T02 << 1463143234.74067092 Poisson (2446.13104s) stopped
T02 >> 1463143234.74075699 Hartree integrate/restrict (185.97278s) started
T02 << 1463143234.77877498 Hartree integrate/restrict (186.01080s) stopped
T02 >> 1463143234.77891111 Hartree integrate/restrict (186.01090s) started
T02 << 1463143235.25194907 Hartree integrate/restrict (186.48393s) stopped
T02 >> 1463143235.25203991 Atomic (5140.01235s) started
T02 >> 1463143235.25487900 XC Correction (0.01813s) started
T02 << 1463143235.25489998 XC Correction (0.01815s) stopped
T02 << 1463143248.17704797 Atomic (5152.93736s) stopped
T02 >> 1463143248.17716789 Communicate (4162.86779s) started
T02 << 1463143260.96293497 Communicate (4175.65356s) stopped
T02 << 1463143260.96297407 Hamiltonian (25561.45847s) stopped
T02 >> 1463143260.96299911 LCAO eigensolver (41613.95275s) started
T02 >> 1463143260.96301198 Potential matrix (870.54818s) started
T02 << 1463143262.37028503 Potential matrix (871.95545s) stopped
T02 >> 1463143262.37035608 DistributedAtomicCorrection (485.43979s) started
T02 << 1463143263.15375805 DistributedAtomicCorrection (486.22319s) stopped
T02 >> 1463143263.15386796 Distribute overlap matrix (4348.81964s) started
T02 >> 1463143263.15389204 blocked summation (3394.85225s) started
T02 << 1463143269.90984106 blocked summation (3401.60820s) stopped
T02 >> 1463143269.91917109 Scalapack redistribute (948.13132s) started
T02 << 1463143270.69572902 Scalapack redistribute (948.90788s) stopped
T02 << 1463143270.69580603 Distribute overlap matrix (4356.36158s) stopped
T02 >> 1463143270.70032191 Blacs Orbital Layouts (34207.36989s) started
T02 >> 1463143270.70826006 General diagonalize (34016.99567s) started
T02 << 1463143328.56777406 General diagonalize (34074.85518s) stopped
T02 >> 1463143328.56781697 Redistribute coefs (2.96881s) started
T02 << 1463143328.57263803 Redistribute coefs (2.97363s) stopped
T02 >> 1463143328.57267809 Send coefs to domains (182.19361s) started
T02 << 1463143328.83961892 Send coefs to domains (182.46056s) stopped
T02 << 1463143328.83984303 Blacs Orbital Layouts (34265.50941s) stopped
T02 >> 1463143328.83988595 Calculate projections (1698.84671s) started
T02 << 1463143331.66796207 Calculate projections (1701.67479s) stopped
T02 << 1463143331.66830707 LCAO eigensolver (41684.65806s) stopped
T02 >> 1463143332.80875301 Density (9270.56389s) started
T02 >> 1463143332.80876899 Pseudo density (7657.95578s) started
T02 >> 1463143332.81097698 Calculate density matrix (6993.19124s) started
T02 << 1463143347.24906301 Calculate density matrix (7007.62933s) stopped
T02 >> 1463143347.24912596 Construct density (654.88200s) started
T02 << 1463143348.57929611 Construct density (656.21217s) stopped
T02 >> 1463143348.59403300 Symmetrize density (0.04032s) started
T02 << 1463143348.59408903 Symmetrize density (0.04037s) stopped
T02 << 1463143348.59605002 Pseudo density (7673.74306s) stopped
T02 >> 1463143348.59610510 Atomic density matrices (1412.18003s) started
T02 << 1463143351.53642106 Atomic density matrices (1415.12035s) stopped
T02 >> 1463143351.53646994 Multipole moments (6.50761s) started
T02 << 1463143351.55213404 Multipole moments (6.52327s) stopped
T02 >> 1463143351.55215907 Normalize (3.11072s) started
T02 << 1463143351.55807805 Normalize (3.11664s) stopped
T02 >> 1463143351.55812311 Mix (190.76902s) started
T02 << 1463143351.95946288 Mix (191.17036s) stopped
T02 << 1463143351.95951104 Density (9289.71465s) stopped
T02 >> 1463143351.95956111 Hamiltonian (25561.45848s) started
T02 >> 1463143351.95957589 vbar (11.79046s) started
T02 << 1463143351.97836995 vbar (11.80925s) stopped
T02 >> 1463143351.97844291 XC 3D grid (13588.31747s) started
T02 >> 1463143352.46085000 van der Waals (13146.27987s) started
T02 >> 1463143352.56888103 semilocal (2644.19060s) started
T02 << 1463143357.92126799 semilocal (2649.54298s) stopped
T02 >> 1463143357.99109101 redistribute (1342.71830s) started
T02 << 1463143358.99910402 redistribute (1343.72631s) stopped
T02 >> 1463143358.99921989 libvdwxc nonlocal (9072.82250s) started
T02 << 1463143377.36851692 libvdwxc nonlocal (9091.19179s) stopped
T02 >> 1463143377.36857009 redistribute (1343.72635s) started
T02 << 1463143379.21134496 redistribute (1345.56912s) stopped
T02 << 1463143379.21325207 van der Waals (13173.03227s) stopped
T02 << 1463143379.62555003 XC 3D grid (13615.96457s) stopped
T02 >> 1463143379.62561297 Poisson (2446.13110s) started
T02 << 1463143384.03080392 Poisson (2450.53629s) stopped
T02 >> 1463143384.03091311 Hartree integrate/restrict (186.48397s) started
T02 << 1463143384.06780005 Hartree integrate/restrict (186.52086s) stopped
T02 >> 1463143384.06785607 Hartree integrate/restrict (186.52089s) started
T02 << 1463143384.42350698 Hartree integrate/restrict (186.87654s) stopped
T02 >> 1463143384.42358494 Atomic (5152.93738s) started
T02 >> 1463143384.42626691 XC Correction (0.01817s) started
T02 << 1463143384.42628407 XC Correction (0.01818s) stopped
T02 << 1463143397.21761608 Atomic (5165.73141s) stopped
T02 >> 1463143397.21773696 Communicate (4175.65359s) started
T02 << 1463143409.94447207 Communicate (4188.38032s) stopped
T02 << 1463143409.94450903 Hamiltonian (25619.44343s) stopped
T02 >> 1463143409.94453502 LCAO eigensolver (41684.65807s) started
T02 >> 1463143409.94454789 Potential matrix (871.95549s) started
T02 << 1463143411.36701608 Potential matrix (873.37796s) stopped
T02 >> 1463143411.36708689 DistributedAtomicCorrection (486.22323s) started
T02 << 1463143412.15835500 DistributedAtomicCorrection (487.01450s) stopped
T02 >> 1463143412.15846705 Distribute overlap matrix (4356.36159s) started
T02 >> 1463143412.15849090 blocked summation (3401.60823s) started
T02 << 1463143419.03384495 blocked summation (3408.48359s) stopped
T02 >> 1463143419.04405403 Scalapack redistribute (948.90792s) started
T02 << 1463143419.68546009 Scalapack redistribute (949.54932s) stopped
T02 << 1463143419.68553090 Distribute overlap matrix (4363.88865s) stopped
T02 >> 1463143419.69101691 Blacs Orbital Layouts (34265.50943s) started
T02 >> 1463143419.69893694 General diagonalize (34074.85522s) started
T02 << 1463143478.17112994 General diagonalize (34133.32741s) stopped
T02 >> 1463143478.17118192 Redistribute coefs (2.97366s) started
T02 << 1463143478.17642212 Redistribute coefs (2.97890s) stopped
T02 >> 1463143478.17646909 Send coefs to domains (182.46059s) started
T02 << 1463143478.28192902 Send coefs to domains (182.56605s) stopped
T02 << 1463143478.28229403 Blacs Orbital Layouts (34324.10070s) stopped
T02 >> 1463143478.28234696 Calculate projections (1701.67484s) started
T02 << 1463143481.10551310 Calculate projections (1704.49801s) stopped
T02 << 1463143481.10594392 LCAO eigensolver (41755.81948s) stopped
T02 >> 1463143482.25576711 Density (9289.71469s) started
T02 >> 1463143482.25578403 Pseudo density (7673.74311s) started
T02 >> 1463143482.25856304 Calculate density matrix (7007.62937s) started
T02 << 1463143496.60954189 Calculate density matrix (7021.98035s) stopped
T02 >> 1463143496.60965204 Construct density (656.21222s) started
T02 << 1463143497.93149805 Construct density (657.53407s) stopped
T02 >> 1463143497.94772506 Symmetrize density (0.04039s) started
T02 << 1463143497.94779110 Symmetrize density (0.04046s) stopped
T02 << 1463143497.95006609 Pseudo density (7689.43739s) stopped
T02 >> 1463143497.95013499 Atomic density matrices (1415.12037s) started
T02 << 1463143500.87174296 Atomic density matrices (1418.04198s) stopped
T02 >> 1463143500.87179804 Multipole moments (6.52329s) started
T02 << 1463143500.88738203 Multipole moments (6.53888s) stopped
T02 >> 1463143500.88740611 Normalize (3.11667s) started
T02 << 1463143500.89356899 Normalize (3.12283s) stopped
T02 >> 1463143500.89361811 Mix (191.17040s) started
T02 << 1463143501.31684995 Mix (191.59363s) stopped
T02 << 1463143501.31692600 Density (9308.77585s) stopped
T02 >> 1463143501.31695795 Hamiltonian (25619.44344s) started
T02 >> 1463143501.31697607 vbar (11.80929s) started
T02 << 1463143501.34274292 vbar (11.83506s) stopped
T02 >> 1463143501.34282589 XC 3D grid (13615.96462s) started
T02 >> 1463143501.82358193 van der Waals (13173.03232s) started
T02 >> 1463143501.93144488 semilocal (2649.54306s) started
T02 << 1463143507.38338709 semilocal (2654.99501s) stopped
T02 >> 1463143507.45284891 redistribute (1345.56921s) started
T02 << 1463143508.39135695 redistribute (1346.50772s) stopped
T02 >> 1463143508.39152002 libvdwxc nonlocal (9091.19183s) started
T02 << 1463143526.99759007 libvdwxc nonlocal (9109.79790s) stopped
T02 >> 1463143526.99768996 redistribute (1346.50775s) started
T02 << 1463143528.57948494 redistribute (1348.08955s) stopped
T02 << 1463143528.58150291 van der Waals (13199.79024s) stopped
T02 << 1463143528.99231601 XC 3D grid (13643.61411s) stopped
T02 >> 1463143528.99237609 Poisson (2450.53638s) started
T02 << 1463143533.43261909 Poisson (2454.97662s) stopped
T02 >> 1463143533.43269491 Hartree integrate/restrict (186.87658s) started
T02 << 1463143533.47084808 Hartree integrate/restrict (186.91473s) stopped
T02 >> 1463143533.47093391 Hartree integrate/restrict (186.91479s) started
T02 << 1463143533.80938196 Hartree integrate/restrict (187.25324s) stopped
T02 >> 1463143533.80945706 Atomic (5165.73143s) started
T02 >> 1463143533.81230593 XC Correction (0.01820s) started
T02 << 1463143533.81233096 XC Correction (0.01822s) stopped
T02 << 1463143546.09892988 Atomic (5178.02091s) stopped
T02 >> 1463143546.09905195 Communicate (4188.38035s) started
T02 << 1463143558.87034297 Communicate (4201.15164s) stopped
T02 << 1463143558.87038207 Hamiltonian (25676.99686s) stopped
T02 >> 1463143558.87040710 LCAO eigensolver (41755.81950s) started
T02 >> 1463143558.87041903 Potential matrix (873.37800s) started
T02 << 1463143560.29627299 Potential matrix (874.80386s) stopped
T02 >> 1463143560.29634094 DistributedAtomicCorrection (487.01453s) started
T02 << 1463143561.08672094 DistributedAtomicCorrection (487.80491s) stopped
T02 >> 1463143561.08683705 Distribute overlap matrix (4363.88867s) started
T02 >> 1463143561.08685994 blocked summation (3408.48362s) started
T02 << 1463143567.86587811 blocked summation (3415.26264s) stopped
T02 >> 1463143567.87519002 Scalapack redistribute (949.54936s) started
T02 << 1463143568.58207607 Scalapack redistribute (950.25624s) stopped
T02 << 1463143568.58215690 Distribute overlap matrix (4371.38399s) stopped
T02 >> 1463143568.58659601 Blacs Orbital Layouts (34324.10072s) started
T02 >> 1463143568.59461498 General diagonalize (34133.32746s) started
T02 << 1463143625.81159806 General diagonalize (34190.54444s) stopped
T02 >> 1463143625.81164503 Redistribute coefs (2.97894s) started
T02 << 1463143625.81620598 Redistribute coefs (2.98350s) stopped
T02 >> 1463143625.81624699 Send coefs to domains (182.56614s) started
T02 << 1463143626.18950701 Send coefs to domains (182.93940s) stopped
T02 << 1463143626.18969011 Blacs Orbital Layouts (34381.70382s) stopped
T02 >> 1463143626.18973207 Calculate projections (1704.49807s) started
T02 << 1463143629.01820707 Calculate projections (1707.32654s) stopped
T02 << 1463143629.01853895 LCAO eigensolver (41825.96764s) stopped
T02 << 1463143630.15867209 SCF-cycle (77562.07800s) stopped
T02 >> 1463143634.58948994 Force calculation (10063.07942s) started
T02 >> 1463143634.58952403 LCAO forces (8115.38874s) started
T02 >> 1463143634.58986211 Initial (0.00265s) started
T02 << 1463143634.58987188 Initial (0.00266s) stopped
T02 >> 1463143634.59744692 Get density matrix (4329.20479s) started
T02 << 1463143643.78441405 Get density matrix (4338.39176s) stopped
T02 >> 1463143643.78448009 Potential (1128.52173s) started
T02 << 1463143653.44524789 Potential (1138.18250s) stopped
T02 >> 1463143653.44531012 Get density matrix (4338.39182s) started
T02 << 1463143681.43094707 Get density matrix (4366.37745s) stopped
T02 >> 1463143681.43105602 Prepare TCI loop (318.93033s) started
T02 >> 1463143681.43153405 Get neighbors (253.43342s) started
T02 << 1463143683.52220988 Get neighbors (255.52410s) stopped
T02 >> 1463143683.52261400 broadcast dH (65.36084s) started
T02 << 1463143684.69940305 broadcast dH (66.53763s) stopped
T02 << 1463143684.69944406 Prepare TCI loop (322.19872s) stopped
T02 >> 1463143684.69946289 Not so complicated loop (750.36194s) started
T02 << 1463143690.98839402 Not so complicated loop (756.65087s) stopped
T02 >> 1463143691.11697292 Complicated loop (1570.31370s) started
T02 << 1463143704.42449689 Complicated loop (1583.62122s) stopped
T02 >> 1463143704.44004202 Wait for sum (0.01273s) started
T02 << 1463143704.44013810 Wait for sum (0.01282s) stopped
T02 << 1463143704.44015408 LCAO forces (8185.23937s) stopped
T02 << 1463143721.87064099 Force calculation (10150.36057s) stopped
T02 >> 1463143721.88895392 Initialization (16945.12841s) started
T02 << 1463143721.88913107 Initialization (16945.12859s) stopped
T02 >> 1463143721.88937902 Initialization (16945.12861s) started
T02 << 1463143721.88951302 Initialization (16945.12874s) stopped
T02 >> 1463143721.88965297 Initialization (16945.12876s) started
T02 << 1463143721.88978696 Initialization (16945.12889s) stopped
T02 >> 1463143742.21558189 Initialization (16945.12891s) started
T02 >> 1463143742.29142904 Basic WFS set positions (16.84905s) started
T02 >> 1463143742.29145408 Redistribute (0.05067s) started
T02 << 1463143742.29158902 Redistribute (0.05080s) stopped
T02 << 1463143742.46563196 Basic WFS set positions (17.02326s) stopped
T02 >> 1463143742.46568608 Basis functions set positions (265.77576s) started
T02 << 1463143744.89653802 Basis functions set positions (268.20662s) stopped
T02 >> 1463143744.90065908 TCI: Calculate S, T, P (2500.20614s) started
T02 << 1463143767.63455009 TCI: Calculate S, T, P (2522.94003s) stopped
T02 >> 1463143767.63466907 blocked summation (4820.60894s) started
T02 << 1463143820.48532009 blocked summation (4873.45959s) stopped
T02 >> 1463143820.49434590 Scalapack redistribute (619.52284s) started
T02 << 1463143826.47057199 Scalapack redistribute (625.49906s) stopped
T02 >> 1463143826.47170305 blocked summation (4873.45963s) started
T02 << 1463143827.44699311 blocked summation (4874.43492s) stopped
T02 >> 1463143827.45645905 Scalapack redistribute (625.49910s) started
T02 << 1463143827.74065590 Scalapack redistribute (625.78330s) stopped
T02 >> 1463143827.74285603 Redistribute (0.17452s) started
T02 << 1463143827.74364400 Redistribute (0.17531s) stopped
T02 >> 1463143829.66602898 Redistribute (0.17533s) started
T02 << 1463143829.66674900 Redistribute (0.17605s) stopped
T02 >> 1463143829.68929696 LCAO WFS Initialize (8486.59184s) started
T02 >> 1463143829.68938303 Density initialize from wavefunctions (1684.87890s) started
T02 >> 1463143829.69478202 Calculate density matrix (1155.87984s) started
T02 << 1463143839.64807391 Calculate density matrix (1165.83314s) stopped
T02 >> 1463143839.64817500 Construct density (155.12907s) started
T02 << 1463143840.97688794 Construct density (156.45778s) stopped
T02 >> 1463143840.99097610 Symmetrize density (0.00947s) started
T02 << 1463143840.99104595 Symmetrize density (0.00954s) stopped
T02 << 1463143844.14929199 Density initialize from wavefunctions (1699.33881s) stopped
T02 >> 1463143844.14967895 Hamiltonian (6800.69705s) started
T02 >> 1463143844.14970112 vbar (2.85762s) started
T02 << 1463143844.18226695 vbar (2.89018s) stopped
T02 >> 1463143844.18238401 XC 3D grid (3248.91506s) started
T02 >> 1463143844.63622594 van der Waals (3143.65916s) started
T02 >> 1463143844.74012303 semilocal (638.22078s) started
T02 << 1463143850.19428301 semilocal (643.67494s) stopped
T02 >> 1463143850.26160908 redistribute (312.18434s) started
T02 << 1463143851.18392706 redistribute (313.10665s) stopped
T02 >> 1463143851.18397999 libvdwxc nonlocal (2172.56105s) started
T02 << 1463143870.10748911 libvdwxc nonlocal (2191.48456s) stopped
T02 >> 1463143870.10756993 redistribute (313.10669s) started
T02 << 1463143871.78219199 redistribute (314.78132s) stopped
T02 << 1463143871.78381109 van der Waals (3170.80675s) stopped
T02 << 1463143872.19861293 XC 3D grid (3276.93129s) stopped
T02 >> 1463143872.19866705 Poisson (1183.18006s) started
T02 << 1463143881.91960311 Poisson (1192.90099s) stopped
T02 >> 1463143881.91965604 Hartree integrate/restrict (44.77126s) started
T02 << 1463143881.96259189 Hartree integrate/restrict (44.81420s) stopped
T02 >> 1463143881.96264195 Hartree integrate/restrict (44.81423s) started
T02 << 1463143882.29812694 Hartree integrate/restrict (45.14971s) stopped
T02 >> 1463143882.29820490 Atomic (1298.03632s) started
T02 >> 1463143882.30200005 XC Correction (0.00461s) started
T02 << 1463143882.30202389 XC Correction (0.00463s) stopped
T02 << 1463143895.08649492 Atomic (1310.82461s) stopped
T02 >> 1463143895.08669305 Communicate (1022.86957s) started
T02 << 1463143907.18893409 Communicate (1034.97181s) stopped
T02 << 1463143907.18897390 Hamiltonian (6863.73635s) stopped
T02 << 1463143907.18898797 LCAO WFS Initialize (8564.09153s) stopped
T02 << 1463143907.20152211 Initialization (17110.11485s) stopped
T02 >> 1463143907.22965789 SCF-cycle (77562.07802s) started
T02 >> 1463143907.22971392 LCAO eigensolver (41825.96765s) started
T02 >> 1463143907.22972703 Potential matrix (874.80389s) started
T02 << 1463143908.65296507 Potential matrix (876.22713s) stopped
T02 >> 1463143908.65303493 DistributedAtomicCorrection (487.80495s) started
T02 << 1463143909.42847896 DistributedAtomicCorrection (488.58040s) stopped
T02 >> 1463143909.42852306 Distribute overlap matrix (4371.38400s) started
T02 >> 1463143909.42857695 blocked summation (3415.26267s) started
T02 << 1463143916.52648211 blocked summation (3422.36057s) stopped
T02 >> 1463143916.53574395 Scalapack redistribute (950.25629s) started
T02 << 1463143916.91673589 Scalapack redistribute (950.63729s) stopped
T02 << 1463143916.91678596 Distribute overlap matrix (4378.87226s) stopped
T02 >> 1463143916.92093205 Blacs Orbital Layouts (34381.70384s) started
T02 >> 1463143916.92918110 General diagonalize (34190.54448s) started
T02 << 1463143972.87011290 General diagonalize (34246.48541s) stopped
T02 >> 1463143972.87016511 Redistribute coefs (2.98353s) started
T02 << 1463143972.87548590 Redistribute coefs (2.98885s) stopped
T02 >> 1463143972.87554598 Send coefs to domains (182.93944s) started
T02 << 1463143973.32020712 Send coefs to domains (183.38410s) stopped
T02 << 1463143973.32078409 Blacs Orbital Layouts (34438.10369s) stopped
T02 >> 1463143973.32081699 Calculate projections (1707.32659s) started
T02 << 1463143976.14392495 Calculate projections (1710.14970s) stopped
T02 << 1463143976.14436197 LCAO eigensolver (41894.88230s) stopped
T02 >> 1463143977.27833891 Density (9308.77586s) started
T02 >> 1463143977.27835608 Pseudo density (7689.43745s) started
T02 >> 1463143977.28079605 Calculate density matrix (7021.98043s) started
T02 << 1463143992.53265309 Calculate density matrix (7037.23229s) stopped
T02 >> 1463143992.53272700 Construct density (657.53413s) started
T02 << 1463143993.86772895 Construct density (658.86913s) stopped
T02 >> 1463143993.88241291 Symmetrize density (0.04048s) started
T02 << 1463143993.88248110 Symmetrize density (0.04055s) stopped
T02 << 1463143993.88447595 Pseudo density (7706.04357s) stopped
T02 >> 1463143993.88454390 Atomic density matrices (1418.04201s) started
T02 << 1463143996.69567704 Atomic density matrices (1420.85314s) stopped
T02 >> 1463143996.69573402 Multipole moments (6.53889s) started
T02 << 1463143996.71179700 Multipole moments (6.55495s) stopped
T02 >> 1463143996.71182203 Normalize (3.12287s) started
T02 << 1463143996.71781707 Normalize (3.12886s) stopped
T02 >> 1463143996.71795702 Mix (191.59371s) started
T02 << 1463143997.04472089 Mix (191.92047s) stopped
T02 << 1463143997.04479504 Density (9328.54232s) stopped
T02 >> 1463143997.04486108 Hamiltonian (25676.99688s) started
T02 >> 1463143997.04487801 vbar (11.83510s) started
T02 << 1463143997.07102108 vbar (11.86124s) stopped
T02 >> 1463143997.07113910 XC 3D grid (13643.61416s) started
T02 >> 1463143997.54867411 van der Waals (13199.79032s) started
T02 >> 1463143997.65075111 semilocal (2654.99509s) started
T02 << 1463144003.14468598 semilocal (2660.48903s) stopped
T02 >> 1463144003.21446109 redistribute (1348.08965s) started
T02 << 1463144004.13030410 redistribute (1349.00550s) stopped
T02 >> 1463144004.13046694 libvdwxc nonlocal (9109.79795s) started
T02 << 1463144023.15048695 libvdwxc nonlocal (9128.81797s) stopped
T02 >> 1463144023.15056300 redistribute (1349.00554s) started
T02 << 1463144024.87471390 redistribute (1350.72969s) stopped
T02 << 1463144024.87632895 van der Waals (13227.11798s) stopped
T02 << 1463144025.28823709 XC 3D grid (13671.83126s) stopped
T02 >> 1463144025.28828907 Poisson (2454.97668s) started
T02 << 1463144029.73710608 Poisson (2459.42549s) stopped
T02 >> 1463144029.73726702 Hartree integrate/restrict (187.25327s) started
T02 << 1463144029.77698898 Hartree integrate/restrict (187.29299s) stopped
T02 >> 1463144029.77706599 Hartree integrate/restrict (187.29305s) started
T02 << 1463144030.13319397 Hartree integrate/restrict (187.64917s) stopped
T02 >> 1463144030.13328695 Atomic (5178.02093s) started
T02 >> 1463144030.13689089 XC Correction (0.01823s) started
T02 << 1463144030.13692093 XC Correction (0.01827s) stopped
T02 << 1463144042.87414503 Atomic (5190.76179s) stopped
T02 >> 1463144042.87432098 Communicate (4201.15167s) started
T02 << 1463144054.97877312 Communicate (4213.25612s) stopped
T02 << 1463144054.97881508 Hamiltonian (25734.93083s) stopped
T02 >> 1463144054.97884297 LCAO eigensolver (41894.88232s) started
T02 >> 1463144054.97885704 Potential matrix (876.22717s) started
T02 << 1463144056.40044093 Potential matrix (877.64875s) stopped
T02 >> 1463144056.40052795 DistributedAtomicCorrection (488.58043s) started
T02 << 1463144057.19583511 DistributedAtomicCorrection (489.37574s) stopped
T02 >> 1463144057.19598794 Distribute overlap matrix (4378.87227s) started
T02 >> 1463144057.19601393 blocked summation (3422.36061s) started
T02 << 1463144064.19540000 blocked summation (3429.35999s) stopped
T02 >> 1463144064.20493603 Scalapack redistribute (950.63732s) started
T02 << 1463144064.64006901 Scalapack redistribute (951.07246s) stopped
T02 << 1463144064.64018989 Distribute overlap matrix (4386.31647s) stopped
T02 >> 1463144064.64485312 Blacs Orbital Layouts (34438.10371s) started
T02 >> 1463144064.65325594 General diagonalize (34246.48545s) started
T02 << 1463144118.76269197 General diagonalize (34300.59489s) stopped
T02 >> 1463144118.76274610 Redistribute coefs (2.98890s) started
T02 << 1463144118.76751804 Redistribute coefs (2.99367s) stopped
T02 >> 1463144118.76759195 Send coefs to domains (183.38415s) started
T02 << 1463144119.18735790 Send coefs to domains (183.80392s) stopped
T02 << 1463144119.18774605 Blacs Orbital Layouts (34492.64660s) stopped
T02 >> 1463144119.18779707 Calculate projections (1710.14976s) started
T02 << 1463144122.01255798 Calculate projections (1712.97452s) stopped
T02 << 1463144122.01293397 LCAO eigensolver (41961.91641s) stopped
T02 >> 1463144123.14476299 Density (9328.54237s) started
T02 >> 1463144123.14477897 Pseudo density (7706.04362s) started
T02 >> 1463144123.14648509 Calculate density matrix (7037.23234s) started
T02 << 1463144137.45471692 Calculate density matrix (7051.54057s) stopped
T02 >> 1463144137.45478892 Construct density (658.86919s) started
T02 << 1463144138.78539705 Construct density (660.19980s) stopped
T02 >> 1463144138.79942989 Symmetrize density (0.04057s) started
T02 << 1463144138.79949689 Symmetrize density (0.04063s) stopped
T02 << 1463144138.80149102 Pseudo density (7721.70033s) stopped
T02 >> 1463144138.80155897 Atomic density matrices (1420.85317s) started
T02 << 1463144141.65334010 Atomic density matrices (1423.70496s) stopped
T02 >> 1463144141.65339589 Multipole moments (6.55497s) started
T02 << 1463144141.67005110 Multipole moments (6.57163s) stopped
T02 >> 1463144141.67007709 Normalize (3.12897s) started
T02 << 1463144141.67598391 Normalize (3.13488s) stopped
T02 >> 1463144141.67610407 Mix (191.92055s) started
T02 << 1463144142.03110790 Mix (192.27555s) stopped
T02 << 1463144142.03118992 Density (9347.42880s) stopped
T02 >> 1463144142.03122592 Hamiltonian (25734.93084s) started
T02 >> 1463144142.03124189 vbar (11.86131s) started
T02 << 1463144142.05445504 vbar (11.88452s) stopped
T02 >> 1463144142.05460596 XC 3D grid (13671.83130s) started
T02 >> 1463144142.53049207 van der Waals (13227.11805s) started
T02 >> 1463144142.63368797 semilocal (2660.48911s) started
T02 << 1463144148.08531308 semilocal (2665.94074s) stopped
T02 >> 1463144148.15495205 redistribute (1350.72975s) started
T02 << 1463144149.05440402 redistribute (1351.62920s) stopped
T02 >> 1463144149.05456591 libvdwxc nonlocal (9128.81803s) started
T02 << 1463144167.72753596 libvdwxc nonlocal (9147.49100s) stopped
T02 >> 1463144167.72760391 redistribute (1351.62924s) started
T02 << 1463144169.36053705 redistribute (1353.26217s) stopped
T02 << 1463144169.36262393 van der Waals (13253.95019s) stopped
T02 << 1463144169.77731299 XC 3D grid (13699.55400s) stopped
T02 >> 1463144169.77736402 Poisson (2459.42562s) started
T02 << 1463144175.62160492 Poisson (2465.26986s) stopped
T02 >> 1463144175.62170506 Hartree integrate/restrict (187.64921s) started
T02 << 1463144175.66099000 Hartree integrate/restrict (187.68850s) stopped
T02 >> 1463144175.66104007 Hartree integrate/restrict (187.68853s) started
T02 << 1463144176.00191212 Hartree integrate/restrict (188.02940s) stopped
T02 >> 1463144176.00203896 Atomic (5190.76182s) started
T02 >> 1463144176.00622797 XC Correction (0.01828s) started
T02 << 1463144176.00625110 XC Correction (0.01830s) stopped
T02 << 1463144188.75856900 Atomic (5203.51835s) stopped
T02 >> 1463144188.75872111 Communicate (4213.25615s) started
T02 << 1463144201.01799011 Communicate (4225.51542s) stopped
T02 << 1463144201.01803207 Hamiltonian (25793.91765s) stopped
T02 >> 1463144201.01805902 LCAO eigensolver (41961.91643s) started
T02 >> 1463144201.01807308 Potential matrix (877.64880s) started
T02 << 1463144202.44898009 Potential matrix (879.07971s) stopped
T02 >> 1463144202.44906712 DistributedAtomicCorrection (489.37579s) started
T02 << 1463144203.24196005 DistributedAtomicCorrection (490.16868s) stopped
T02 >> 1463144203.24210691 Distribute overlap matrix (4386.31649s) started
T02 >> 1463144203.24213290 blocked summation (3429.36003s) started
T02 << 1463144210.27105689 blocked summation (3436.38896s) stopped
T02 >> 1463144210.28050709 Scalapack redistribute (951.07253s) started
T02 << 1463144210.62942100 Scalapack redistribute (951.42144s) stopped
T02 << 1463144210.62950897 Distribute overlap matrix (4393.70389s) stopped
T02 >> 1463144210.63438201 Blacs Orbital Layouts (34492.64662s) started
T02 >> 1463144210.64271998 General diagonalize (34300.59493s) started
T02 << 1463144267.86182404 General diagonalize (34357.81403s) stopped
T02 >> 1463144267.86187696 Redistribute coefs (2.99373s) started
T02 << 1463144267.86702394 Redistribute coefs (2.99888s) stopped
T02 >> 1463144267.86707211 Send coefs to domains (183.80396s) started
T02 << 1463144267.96220708 Send coefs to domains (183.89909s) stopped
T02 << 1463144267.96270299 Blacs Orbital Layouts (34549.97494s) stopped
T02 >> 1463144267.96275592 Calculate projections (1712.97458s) started
T02 << 1463144270.78681898 Calculate projections (1715.79864s) stopped
T02 << 1463144270.78718400 LCAO eigensolver (42031.68556s) stopped
T02 >> 1463144271.92184997 Density (9347.42881s) started
T02 >> 1463144271.92186689 Pseudo density (7721.70039s) started
T02 >> 1463144271.92406297 Calculate density matrix (7051.54063s) started
T02 << 1463144286.23540401 Calculate density matrix (7065.85197s) stopped
T02 >> 1463144286.23550200 Construct density (660.19986s) started
T02 << 1463144287.56282711 Construct density (661.52718s) stopped
T02 >> 1463144287.57686806 Symmetrize density (0.04065s) started
T02 << 1463144287.57696104 Symmetrize density (0.04075s) stopped
T02 << 1463144287.57893705 Pseudo density (7737.35746s) stopped
T02 >> 1463144287.57900500 Atomic density matrices (1423.70498s) started
T02 << 1463144290.49740195 Atomic density matrices (1426.62338s) stopped
T02 >> 1463144290.49745798 Multipole moments (6.57165s) started
T02 << 1463144290.51343203 Multipole moments (6.58762s) stopped
T02 >> 1463144290.51345611 Normalize (3.13497s) started
T02 << 1463144290.51945901 Normalize (3.14097s) stopped
T02 >> 1463144290.51954293 Mix (192.27563s) started
T02 << 1463144290.87652993 Mix (192.63262s) stopped
T02 << 1463144290.87660789 Density (9366.38357s) stopped
T02 >> 1463144290.87664104 Hamiltonian (25793.91766s) started
T02 >> 1463144290.87666392 vbar (11.88461s) started
T02 << 1463144290.90257311 vbar (11.91052s) stopped
T02 >> 1463144290.90273690 XC 3D grid (13699.55404s) started
T02 >> 1463144291.38137603 van der Waals (13253.95026s) started
T02 >> 1463144291.48361111 semilocal (2665.94080s) started
T02 << 1463144296.94644809 semilocal (2671.40364s) stopped
T02 >> 1463144297.01616192 redistribute (1353.26227s) started
T02 << 1463144297.90891695 redistribute (1354.15503s) stopped
T02 >> 1463144297.90907788 libvdwxc nonlocal (9147.49105s) started
T02 << 1463144316.59726191 libvdwxc nonlocal (9166.17923s) stopped
T02 >> 1463144316.59733105 redistribute (1354.15507s) started
T02 << 1463144318.16467905 redistribute (1355.72241s) stopped
T02 << 1463144318.16661501 van der Waals (13280.73550s) stopped
T02 << 1463144318.58086491 XC 3D grid (13727.23217s) stopped
T02 >> 1463144318.58091688 Poisson (2465.26993s) started
T02 << 1463144322.97893000 Poisson (2469.66795s) stopped
T02 >> 1463144322.97905111 Hartree integrate/restrict (188.02946s) started
T02 << 1463144323.01923490 Hartree integrate/restrict (188.06965s) stopped
T02 >> 1463144323.01932406 Hartree integrate/restrict (188.06971s) started
T02 << 1463144323.34328794 Hartree integrate/restrict (188.39367s) stopped
T02 >> 1463144323.34337997 Atomic (5203.51838s) started
T02 >> 1463144323.34708190 XC Correction (0.01832s) started
T02 << 1463144323.34711194 XC Correction (0.01835s) stopped
T02 << 1463144336.06089902 Atomic (5216.23589s) stopped
T02 >> 1463144336.06105208 Communicate (4225.51544s) started
T02 << 1463144348.12072897 Communicate (4237.57512s) stopped
T02 << 1463144348.12076211 Hamiltonian (25851.16178s) stopped
T02 >> 1463144348.12078500 LCAO eigensolver (42031.68558s) started
T02 >> 1463144348.12079811 Potential matrix (879.07976s) started
T02 << 1463144349.54848599 Potential matrix (880.50745s) stopped
T02 >> 1463144349.54857612 DistributedAtomicCorrection (490.16872s) started
T02 << 1463144350.33337307 DistributedAtomicCorrection (490.95352s) stopped
T02 >> 1463144350.33350706 Distribute overlap matrix (4393.70390s) started
T02 >> 1463144350.33353305 blocked summation (3436.38899s) started
T02 << 1463144357.32775211 blocked summation (3443.38321s) stopped
T02 >> 1463144357.33767891 Scalapack redistribute (951.42148s) started
T02 << 1463144357.73989010 Scalapack redistribute (951.82369s) stopped
T02 << 1463144357.74002409 Distribute overlap matrix (4401.11042s) stopped
T02 >> 1463144357.74508190 Blacs Orbital Layouts (34549.97497s) started
T02 >> 1463144357.75339293 General diagonalize (34357.81408s) started
T02 << 1463144414.88287401 General diagonalize (34414.94356s) stopped
T02 >> 1463144414.88292694 Redistribute coefs (2.99892s) started
T02 << 1463144414.88772011 Redistribute coefs (3.00371s) stopped
T02 >> 1463144414.88777304 Send coefs to domains (183.89916s) started
T02 << 1463144415.31492496 Send coefs to domains (184.32632s) stopped
T02 << 1463144415.31536603 Blacs Orbital Layouts (34607.54525s) stopped
T02 >> 1463144415.31541204 Calculate projections (1715.79870s) started
T02 << 1463144418.13986397 Calculate projections (1718.62315s) stopped
T02 << 1463144418.14023209 LCAO eigensolver (42101.70502s) stopped
T02 >> 1463144419.26801801 Density (9366.38358s) started
T02 >> 1463144419.26803398 Pseudo density (7737.35751s) started
T02 >> 1463144419.26964688 Calculate density matrix (7065.85204s) started
T02 << 1463144433.86272693 Calculate density matrix (7080.44512s) stopped
T02 >> 1463144433.86280489 Construct density (661.52724s) started
T02 << 1463144435.19411206 Construct density (662.85855s) stopped
T02 >> 1463144435.20863891 Symmetrize density (0.04076s) started
T02 << 1463144435.20871091 Symmetrize density (0.04084s) stopped
T02 << 1463144435.21069789 Pseudo density (7753.30018s) stopped
T02 >> 1463144435.21076393 Atomic density matrices (1426.62341s) started
T02 << 1463144438.06792498 Atomic density matrices (1429.48057s) stopped
T02 >> 1463144438.06798005 Multipole moments (6.58764s) started
T02 << 1463144438.08379793 Multipole moments (6.60345s) stopped
T02 >> 1463144438.08382297 Normalize (3.14103s) started
T02 << 1463144438.08975911 Normalize (3.14697s) stopped
T02 >> 1463144438.08988190 Mix (192.63269s) started
T02 << 1463144438.49066091 Mix (193.03347s) stopped
T02 << 1463144438.49072909 Density (9385.60630s) stopped
T02 >> 1463144438.49076605 Hamiltonian (25851.16180s) started
T02 >> 1463144438.49078298 vbar (11.91061s) started
T02 << 1463144438.51388097 vbar (11.93371s) stopped
T02 >> 1463144438.51397395 XC 3D grid (13727.23221s) started
T02 >> 1463144438.98943210 van der Waals (13280.73562s) started
T02 >> 1463144439.09999895 semilocal (2671.40371s) started
T02 << 1463144444.52201200 semilocal (2676.82572s) stopped
T02 >> 1463144444.58984995 redistribute (1355.72251s) started
T02 << 1463144445.55833912 redistribute (1356.69100s) stopped
T02 >> 1463144445.55845809 libvdwxc nonlocal (9166.17928s) started
T02 << 1463144463.73452997 libvdwxc nonlocal (9184.35535s) stopped
T02 >> 1463144463.73459196 redistribute (1356.69103s) started
T02 << 1463144465.66418409 redistribute (1358.62062s) stopped
T02 << 1463144465.66560292 van der Waals (13307.41179s) stopped
T02 << 1463144466.07967091 XC 3D grid (13754.79791s) stopped
T02 >> 1463144466.07972693 Poisson (2469.66804s) started
T02 << 1463144470.47574902 Poisson (2474.06406s) stopped
T02 >> 1463144470.47583008 Hartree integrate/restrict (188.39371s) started
T02 << 1463144470.51205897 Hartree integrate/restrict (188.42994s) stopped
T02 >> 1463144470.51211190 Hartree integrate/restrict (188.42997s) started
T02 << 1463144470.85033298 Hartree integrate/restrict (188.76820s) stopped
T02 >> 1463144470.85042906 Atomic (5216.23592s) started
T02 >> 1463144470.85333109 XC Correction (0.01836s) started
T02 << 1463144470.85334992 XC Correction (0.01838s) stopped
T02 << 1463144483.09580898 Atomic (5228.48130s) stopped
T02 >> 1463144483.09593892 Communicate (4237.57514s) started
T02 << 1463144495.18932509 Communicate (4249.66853s) stopped
T02 << 1463144495.18936396 Hamiltonian (25907.86039s) stopped
T02 >> 1463144495.18938994 LCAO eigensolver (42101.70504s) started
T02 >> 1463144495.18940210 Potential matrix (880.50750s) started
T02 << 1463144496.60771489 Potential matrix (881.92581s) stopped
T02 >> 1463144496.60778904 DistributedAtomicCorrection (490.95357s) started
T02 << 1463144497.39267206 DistributedAtomicCorrection (491.73845s) stopped
T02 >> 1463144497.39279294 Distribute overlap matrix (4401.11043s) started
T02 >> 1463144497.39281702 blocked summation (3443.38325s) started
T02 << 1463144504.34097600 blocked summation (3450.33141s) stopped
T02 >> 1463144504.35053992 Scalapack redistribute (951.82377s) started
T02 << 1463144504.84642410 Scalapack redistribute (952.31965s) stopped
T02 << 1463144504.84652495 Distribute overlap matrix (4408.56417s) stopped
T02 >> 1463144504.85062909 Blacs Orbital Layouts (34607.54527s) started
T02 >> 1463144504.85876608 General diagonalize (34414.94360s) started
T02 << 1463144558.62051606 General diagonalize (34468.70535s) stopped
T02 >> 1463144558.62056804 Redistribute coefs (3.00375s) started
T02 << 1463144558.62585092 Redistribute coefs (3.00903s) stopped
T02 >> 1463144558.62592006 Send coefs to domains (184.32636s) started
T02 << 1463144558.99602890 Send coefs to domains (184.69647s) stopped
T02 << 1463144558.99648595 Blacs Orbital Layouts (34661.69113s) stopped
T02 >> 1463144558.99653506 Calculate projections (1718.62322s) started
T02 << 1463144561.82098389 Calculate projections (1721.44766s) stopped
T02 << 1463144561.82141590 LCAO eigensolver (42168.33707s) stopped
T02 << 1463144562.99869490 SCF-cycle (78217.84706s) stopped
T02 >> 1463144567.41123700 Force calculation (10150.36059s) started
T02 >> 1463144567.41127706 LCAO forces (8185.23938s) started
T02 >> 1463144567.41162491 Initial (0.00267s) started
T02 << 1463144567.41163611 Initial (0.00268s) stopped
T02 >> 1463144567.41887212 Get density matrix (4366.37749s) started
T02 << 1463144576.57093906 Get density matrix (4375.52955s) stopped
T02 >> 1463144576.57100201 Potential (1138.18254s) started
T02 << 1463144586.17247391 Potential (1147.78401s) stopped
T02 >> 1463144586.17254710 Get density matrix (4375.52960s) started
T02 << 1463144614.44577503 Get density matrix (4403.80283s) stopped
T02 >> 1463144614.44584799 Prepare TCI loop (322.19873s) started
T02 >> 1463144614.44646192 Get neighbors (255.52415s) started
T02 << 1463144616.84467411 Get neighbors (257.92236s) stopped
T02 >> 1463144616.84617305 broadcast dH (66.53765s) started
T02 << 1463144617.54826999 broadcast dH (67.23975s) stopped
T02 << 1463144617.54832006 Prepare TCI loop (325.30121s) stopped
T02 >> 1463144617.54834104 Not so complicated loop (756.65090s) started
T02 << 1463144624.25905299 Not so complicated loop (763.36162s) stopped
T02 >> 1463144624.41184211 Complicated loop (1583.62126s) started
T02 << 1463144638.32059503 Complicated loop (1597.53001s) stopped
T02 >> 1463144638.33120108 Wait for sum (0.01284s) started
T02 << 1463144638.33129406 Wait for sum (0.01293s) stopped
T02 << 1463144638.33130908 LCAO forces (8256.15941s) stopped
T02 << 1463144654.79136992 Force calculation (10237.74073s) stopped
T02 >> 1463144654.81160903 Initialization (17110.11487s) started
T02 << 1463144654.81181002 Initialization (17110.11507s) stopped
T02 >> 1463144654.81207895 Initialization (17110.11509s) started
T02 << 1463144654.81221795 Initialization (17110.11523s) stopped
T02 >> 1463144654.81235409 Initialization (17110.11524s) started
T02 << 1463144654.81249094 Initialization (17110.11538s) stopped
T02 >> 1463144675.16206694 Initialization (17110.11540s) started
T02 >> 1463144675.29398799 Basic WFS set positions (17.02328s) started
T02 >> 1463144675.29401708 Redistribute (0.05082s) started
T02 << 1463144675.29415488 Redistribute (0.05096s) stopped
T02 << 1463144675.46850705 Basic WFS set positions (17.19780s) stopped
T02 >> 1463144675.46856093 Basis functions set positions (268.20664s) started
T02 << 1463144677.91250706 Basis functions set positions (270.65059s) stopped
T02 >> 1463144677.91758490 TCI: Calculate S, T, P (2522.94006s) started
T02 << 1463144701.42017698 TCI: Calculate S, T, P (2546.44265s) stopped
T02 >> 1463144701.42032504 blocked summation (4874.43495s) started
T02 << 1463144755.13264108 blocked summation (4928.14727s) stopped
T02 >> 1463144755.14209604 Scalapack redistribute (625.78333s) started
T02 << 1463144756.25831509 Scalapack redistribute (626.89955s) stopped
T02 >> 1463144756.25946593 blocked summation (4928.14731s) started
T02 << 1463144757.20420694 blocked summation (4929.09206s) stopped
T02 >> 1463144757.21324301 Scalapack redistribute (626.89960s) started
T02 << 1463144757.56769490 Scalapack redistribute (627.25405s) stopped
T02 >> 1463144757.57012010 Redistribute (0.17607s) started
T02 << 1463144757.57095790 Redistribute (0.17690s) stopped
T02 >> 1463144759.50829005 Redistribute (0.17692s) started
T02 << 1463144759.50898409 Redistribute (0.17762s) stopped
T02 >> 1463144759.52982998 LCAO WFS Initialize (8564.09155s) started
T02 >> 1463144759.52987504 Density initialize from wavefunctions (1699.33888s) started
T02 >> 1463144759.53429389 Calculate density matrix (1165.83321s) started
T02 << 1463144769.41977096 Calculate density matrix (1175.71868s) stopped
T02 >> 1463144769.41984701 Construct density (156.45784s) started
T02 << 1463144770.73908806 Construct density (157.77708s) stopped
T02 >> 1463144770.75328803 Symmetrize density (0.00957s) started
T02 << 1463144770.75335598 Symmetrize density (0.00963s) stopped
T02 << 1463144773.97221208 Density initialize from wavefunctions (1713.78122s) stopped
T02 >> 1463144773.97253704 Hamiltonian (6863.73636s) started
T02 >> 1463144773.97255492 vbar (2.89025s) started
T02 << 1463144773.99886107 vbar (2.91656s) stopped
T02 >> 1463144773.99905610 XC 3D grid (3276.93133s) started
T02 >> 1463144774.45961595 van der Waals (3170.80682s) started
T02 >> 1463144774.56545401 semilocal (643.67500s) started
T02 << 1463144780.03318596 semilocal (649.14273s) stopped
T02 >> 1463144780.10102892 redistribute (314.78142s) started
T02 << 1463144780.99750495 redistribute (315.67789s) stopped
T02 >> 1463144780.99767804 libvdwxc nonlocal (2191.48462s) started
T02 << 1463144799.53556800 libvdwxc nonlocal (2210.02251s) stopped
T02 >> 1463144799.53562689 redistribute (315.67793s) started
T02 << 1463144801.13580799 redistribute (317.27811s) stopped
T02 << 1463144801.13724303 van der Waals (3197.48445s) stopped
T02 << 1463144801.54663301 XC 3D grid (3304.47891s) stopped
T02 >> 1463144801.54668498 Poisson (1192.90103s) started
T02 << 1463144811.06346393 Poisson (1202.41781s) stopped
T02 >> 1463144811.06358194 Hartree integrate/restrict (45.14975s) started
T02 << 1463144811.10502195 Hartree integrate/restrict (45.19119s) stopped
T02 >> 1463144811.10507989 Hartree integrate/restrict (45.19122s) started
T02 << 1463144811.47244191 Hartree integrate/restrict (45.55858s) stopped
T02 >> 1463144811.47255611 Atomic (1310.82464s) started
T02 >> 1463144811.47726989 XC Correction (0.00465s) started
T02 << 1463144811.47729111 XC Correction (0.00467s) stopped
T02 << 1463144824.13507891 Atomic (1323.48716s) stopped
T02 >> 1463144824.13533807 Communicate (1034.97184s) started
T02 << 1463144836.20428109 Communicate (1047.04078s) stopped
T02 << 1463144836.20430994 Hamiltonian (6925.96813s) stopped
T02 << 1463144836.20432305 LCAO WFS Initialize (8640.76604s) stopped
T02 << 1463144836.21711898 Initialization (17271.17045s) stopped
T02 >> 1463144836.24721193 SCF-cycle (78217.84708s) started
T02 >> 1463144836.24727106 LCAO eigensolver (42168.33709s) started
T02 >> 1463144836.24728489 Potential matrix (881.92585s) started
T02 << 1463144837.66641688 Potential matrix (883.34499s) stopped
T02 >> 1463144837.66650605 DistributedAtomicCorrection (491.73849s) started
T02 << 1463144838.48133898 DistributedAtomicCorrection (492.55332s) stopped
T02 >> 1463144838.48139191 Distribute overlap matrix (4408.56418s) started
T02 >> 1463144838.48145008 blocked summation (3450.33144s) started
T02 << 1463144845.86605000 blocked summation (3457.71604s) stopped
T02 >> 1463144845.87553811 Scalapack redistribute (952.31972s) started
T02 << 1463144846.16260409 Scalapack redistribute (952.60679s) stopped
T02 << 1463144846.16272092 Distribute overlap matrix (4416.24551s) stopped
T02 >> 1463144846.16717100 Blacs Orbital Layouts (34661.69115s) started
T02 >> 1463144846.17555094 General diagonalize (34468.70539s) started
T02 << 1463144903.18507409 General diagonalize (34525.71491s) stopped
T02 >> 1463144903.18512702 Redistribute coefs (3.00909s) started
T02 << 1463144903.19072008 Redistribute coefs (3.01468s) stopped
T02 >> 1463144903.19076800 Send coefs to domains (184.69652s) started
T02 << 1463144903.34148002 Send coefs to domains (184.84723s) stopped
T02 << 1463144903.34186196 Blacs Orbital Layouts (34718.86584s) stopped
T02 >> 1463144903.34189510 Calculate projections (1721.44772s) started
T02 << 1463144906.15667200 Calculate projections (1724.26250s) stopped
T02 << 1463144906.15705705 LCAO eigensolver (42238.24687s) stopped
T02 >> 1463144907.36504507 Density (9385.60631s) started
T02 >> 1463144907.36506104 Pseudo density (7753.30023s) started
T02 >> 1463144907.36787391 Calculate density matrix (7080.44517s) started
T02 << 1463144921.82782197 Calculate density matrix (7094.90512s) stopped
T02 >> 1463144921.82789207 Construct density (662.85861s) started
T02 << 1463144923.20004106 Construct density (664.23076s) stopped
T02 >> 1463144923.21457911 Symmetrize density (0.04086s) started
T02 << 1463144923.21464610 Symmetrize density (0.04093s) stopped
T02 << 1463144923.21654010 Pseudo density (7769.15171s) stopped
T02 >> 1463144923.21660709 Atomic density matrices (1429.48060s) started
T02 << 1463144926.11273909 Atomic density matrices (1432.37673s) stopped
T02 >> 1463144926.11279511 Multipole moments (6.60347s) started
T02 << 1463144926.12857795 Multipole moments (6.61925s) stopped
T02 >> 1463144926.12860298 Normalize (3.14706s) started
T02 << 1463144926.13435292 Normalize (3.15281s) stopped
T02 >> 1463144926.13446212 Mix (193.03354s) started
T02 << 1463144926.53478789 Mix (193.43387s) stopped
T02 << 1463144926.53485394 Density (9404.77612s) stopped
T02 >> 1463144926.53488398 Hamiltonian (25907.86041s) started
T02 >> 1463144926.53489995 vbar (11.93376s) started
T02 << 1463144926.55872607 vbar (11.95759s) stopped
T02 >> 1463144926.55885911 XC 3D grid (13754.79795s) started
T02 >> 1463144927.02576494 van der Waals (13307.41184s) started
T02 >> 1463144927.12872910 semilocal (2676.82579s) started
T02 << 1463144932.56087995 semilocal (2682.25794s) stopped
T02 >> 1463144932.62914896 redistribute (1358.62066s) started
T02 << 1463144933.61554193 redistribute (1359.60705s) stopped
T02 >> 1463144933.61572194 libvdwxc nonlocal (9184.35540s) started
T02 << 1463144952.11143994 libvdwxc nonlocal (9202.85111s) stopped
T02 >> 1463144952.11152506 redistribute (1359.60709s) started
T02 << 1463144953.70387793 redistribute (1361.19944s) stopped
T02 << 1463144953.70553303 van der Waals (13334.09161s) stopped
T02 << 1463144954.11758995 XC 3D grid (13782.35668s) stopped
T02 >> 1463144954.11764193 Poisson (2474.06412s) started
T02 << 1463144958.45001006 Poisson (2478.39649s) stopped
T02 >> 1463144958.45012212 Hartree integrate/restrict (188.76824s) started
T02 << 1463144958.48924088 Hartree integrate/restrict (188.80736s) stopped
T02 >> 1463144958.48935890 Hartree integrate/restrict (188.80744s) started
T02 << 1463144958.82428598 Hartree integrate/restrict (189.14237s) stopped
T02 >> 1463144958.82438207 Atomic (5228.48133s) started
T02 >> 1463144958.82810998 XC Correction (0.01839s) started
T02 << 1463144958.82813501 XC Correction (0.01842s) stopped
T02 << 1463144971.47354102 Atomic (5241.13049s) stopped
T02 >> 1463144971.47371793 Communicate (4249.66856s) started
T02 << 1463144983.56630301 Communicate (4261.76114s) stopped
T02 << 1463144983.56634688 Hamiltonian (25964.89187s) stopped
T02 >> 1463144983.56637597 LCAO eigensolver (42238.24689s) started
T02 >> 1463144983.56638908 Potential matrix (883.34504s) started
T02 << 1463144984.99386692 Potential matrix (884.77252s) stopped
T02 >> 1463144984.99397302 DistributedAtomicCorrection (492.55336s) started
T02 << 1463144985.80765200 DistributedAtomicCorrection (493.36704s) stopped
T02 >> 1463144985.80780101 Distribute overlap matrix (4416.24552s) started
T02 >> 1463144985.80782700 blocked summation (3457.71608s) started
T02 << 1463144993.22243500 blocked summation (3465.13069s) stopped
T02 >> 1463144993.23221898 Scalapack redistribute (952.60685s) started
T02 << 1463144993.51214099 Scalapack redistribute (952.88678s) stopped
T02 << 1463144993.51223111 Distribute overlap matrix (4423.94995s) stopped
T02 >> 1463144993.51631093 Blacs Orbital Layouts (34718.86586s) started
T02 >> 1463144993.52456689 General diagonalize (34525.71496s) started
T02 << 1463145049.86858106 General diagonalize (34582.05897s) stopped
T02 >> 1463145049.86862898 Redistribute coefs (3.01472s) started
T02 << 1463145049.87363601 Redistribute coefs (3.01972s) stopped
T02 >> 1463145049.87367606 Send coefs to domains (184.84728s) started
T02 << 1463145050.24890399 Send coefs to domains (185.22251s) stopped
T02 << 1463145050.24948096 Blacs Orbital Layouts (34775.59903s) stopped
T02 >> 1463145050.24952698 Calculate projections (1724.26257s) started
T02 << 1463145053.08236504 Calculate projections (1727.09541s) stopped
T02 << 1463145053.08277202 LCAO eigensolver (42307.76329s) stopped
T02 >> 1463145054.27740788 Density (9404.77613s) started
T02 >> 1463145054.27742410 Pseudo density (7769.15176s) started
T02 >> 1463145054.28096104 Calculate density matrix (7094.90517s) started
T02 << 1463145068.52337599 Calculate density matrix (7109.14758s) stopped
T02 >> 1463145068.52347898 Construct density (664.23082s) started
T02 << 1463145069.88313890 Construct density (665.59048s) stopped
T02 >> 1463145069.89877200 Symmetrize density (0.04098s) started
T02 << 1463145069.89882708 Symmetrize density (0.04103s) stopped
T02 << 1463145069.90110803 Pseudo density (7784.77545s) stopped
T02 >> 1463145069.90116310 Atomic density matrices (1432.37676s) started
T02 << 1463145072.74111295 Atomic density matrices (1435.21671s) stopped
T02 >> 1463145072.74116302 Multipole moments (6.61927s) started
T02 << 1463145072.75718403 Multipole moments (6.63529s) stopped
T02 >> 1463145072.75720811 Normalize (3.15290s) started
T02 << 1463145072.76450205 Normalize (3.16019s) stopped
T02 >> 1463145072.76453996 Mix (193.43393s) started
T02 << 1463145073.14994192 Mix (193.81933s) stopped
T02 << 1463145073.15001297 Density (9423.64874s) stopped
T02 >> 1463145073.15004492 Hamiltonian (25964.89188s) started
T02 >> 1463145073.15006208 vbar (11.95767s) started
T02 << 1463145073.17435789 vbar (11.98196s) stopped
T02 >> 1463145073.17442608 XC 3D grid (13782.35672s) started
T02 >> 1463145073.63102508 van der Waals (13334.09171s) started
T02 >> 1463145073.73936296 semilocal (2682.25803s) started
T02 << 1463145079.12654710 semilocal (2687.64521s) stopped
T02 >> 1463145079.19611192 redistribute (1361.19951s) started
T02 << 1463145080.20426297 redistribute (1362.20766s) stopped
T02 >> 1463145080.20438790 libvdwxc nonlocal (9202.85118s) started
T02 << 1463145098.42423201 libvdwxc nonlocal (9221.07102s) stopped
T02 >> 1463145098.42430091 redistribute (1362.20769s) started
T02 << 1463145100.19852400 redistribute (1363.98191s) stopped
T02 << 1463145100.20055199 van der Waals (13360.66124s) stopped
T02 << 1463145100.61400390 XC 3D grid (13809.79630s) stopped
T02 >> 1463145100.61404610 Poisson (2478.39658s) started
T02 << 1463145106.40725708 Poisson (2484.18979s) stopped
T02 >> 1463145106.40735698 Hartree integrate/restrict (189.14242s) started
T02 << 1463145106.44322896 Hartree integrate/restrict (189.17829s) stopped
T02 >> 1463145106.44331288 Hartree integrate/restrict (189.17834s) started
T02 << 1463145106.79033709 Hartree integrate/restrict (189.52536s) stopped
T02 >> 1463145106.79042602 Atomic (5241.13052s) started
T02 >> 1463145106.79400206 XC Correction (0.01843s) started
T02 << 1463145106.79403591 XC Correction (0.01846s) stopped
T02 << 1463145119.44153500 Atomic (5253.78163s) stopped
T02 >> 1463145119.44168997 Communicate (4261.76117s) started
T02 << 1463145131.47867298 Communicate (4273.79816s) stopped
T02 << 1463145131.47871804 Hamiltonian (26023.22056s) stopped
T02 >> 1463145131.47874498 LCAO eigensolver (42307.76331s) started
T02 >> 1463145131.47875905 Potential matrix (884.77258s) started
T02 << 1463145132.91250896 Potential matrix (886.20633s) stopped
T02 >> 1463145132.91261196 DistributedAtomicCorrection (493.36708s) started
T02 << 1463145133.74499607 DistributedAtomicCorrection (494.19947s) stopped
T02 >> 1463145133.74514508 Distribute overlap matrix (4423.94997s) started
T02 >> 1463145133.74517107 blocked summation (3465.13073s) started
T02 << 1463145141.14659810 blocked summation (3472.53216s) stopped
T02 >> 1463145141.15541005 Scalapack redistribute (952.88682s) started
T02 << 1463145141.43469501 Scalapack redistribute (953.16610s) stopped
T02 << 1463145141.43481708 Distribute overlap matrix (4431.63964s) stopped
T02 >> 1463145141.43863297 Blacs Orbital Layouts (34775.59905s) started
T02 >> 1463145141.44694996 General diagonalize (34582.05901s) started
T02 << 1463145201.40149498 General diagonalize (34642.01356s) stopped
T02 >> 1463145201.40154600 Redistribute coefs (3.01975s) started
T02 << 1463145201.40701294 Redistribute coefs (3.02522s) stopped
T02 >> 1463145201.40706110 Send coefs to domains (185.22259s) started
T02 << 1463145201.54277110 Send coefs to domains (185.35830s) stopped
T02 << 1463145201.54331112 Blacs Orbital Layouts (34835.70373s) stopped
T02 >> 1463145201.54336810 Calculate projections (1727.09546s) started
T02 << 1463145204.36597395 Calculate projections (1729.91806s) stopped
T02 << 1463145204.36618400 LCAO eigensolver (42380.65075s) stopped
T02 >> 1463145205.54980397 Density (9423.64875s) started
T02 >> 1463145205.54982090 Pseudo density (7784.77549s) started
T02 >> 1463145205.55239010 Calculate density matrix (7109.14766s) started
T02 << 1463145220.00547791 Calculate density matrix (7123.60075s) stopped
T02 >> 1463145220.00558996 Construct density (665.59053s) started
T02 << 1463145221.36907005 Construct density (666.95401s) stopped
T02 >> 1463145221.38293290 Symmetrize density (0.04105s) started
T02 << 1463145221.38300109 Symmetrize density (0.04112s) stopped
T02 << 1463145221.38497591 Pseudo density (7800.61064s) stopped
T02 >> 1463145221.38504195 Atomic density matrices (1435.21674s) started
T02 << 1463145224.15250492 Atomic density matrices (1437.98420s) stopped
T02 >> 1463145224.15256095 Multipole moments (6.63531s) started
T02 << 1463145224.16945195 Multipole moments (6.65220s) stopped
T02 >> 1463145224.16947794 Normalize (3.16022s) started
T02 << 1463145224.17539096 Normalize (3.16613s) stopped
T02 >> 1463145224.17549706 Mix (193.81940s) started
T02 << 1463145224.56965899 Mix (194.21356s) stopped
T02 << 1463145224.56970906 Density (9442.66866s) stopped
T02 >> 1463145224.56973696 Hamiltonian (26023.22057s) started
T02 >> 1463145224.56975293 vbar (11.98200s) started
T02 << 1463145224.59509706 vbar (12.00734s) stopped
T02 >> 1463145224.59528399 XC 3D grid (13809.79634s) started
T02 >> 1463145225.05556107 van der Waals (13360.66129s) started
T02 >> 1463145225.15935707 semilocal (2687.64531s) started
T02 << 1463145230.64839411 semilocal (2693.13435s) stopped
T02 >> 1463145230.72071004 redistribute (1363.98198s) started
T02 << 1463145231.61298990 redistribute (1364.87426s) stopped
T02 >> 1463145231.61316895 libvdwxc nonlocal (9221.07107s) started
T02 << 1463145250.34958911 libvdwxc nonlocal (9239.80749s) stopped
T02 >> 1463145250.34968305 redistribute (1364.87430s) started
T02 << 1463145251.95272207 redistribute (1366.47734s) stopped
T02 << 1463145251.95401812 van der Waals (13387.55975s) stopped
T02 << 1463145252.37809706 XC 3D grid (13837.57915s) stopped
T02 >> 1463145252.37814903 Poisson (2484.18987s) started
T02 << 1463145256.82541394 Poisson (2488.63714s) stopped
T02 >> 1463145256.82550001 Hartree integrate/restrict (189.52540s) started
T02 << 1463145256.86835694 Hartree integrate/restrict (189.56826s) stopped
T02 >> 1463145256.86842203 Hartree integrate/restrict (189.56830s) started
T02 << 1463145257.19490290 Hartree integrate/restrict (189.89478s) stopped
T02 >> 1463145257.19499111 Atomic (5253.78166s) started
T02 >> 1463145257.19860506 XC Correction (0.01848s) started
T02 << 1463145257.19863701 XC Correction (0.01851s) stopped
T02 << 1463145269.79158807 Atomic (5266.37826s) stopped
T02 >> 1463145269.79173994 Communicate (4273.79819s) started
T02 << 1463145281.81967306 Communicate (4285.82612s) stopped
T02 << 1463145281.81971598 Hamiltonian (26080.47055s) stopped
T02 >> 1463145281.81974411 LCAO eigensolver (42380.65077s) started
T02 >> 1463145281.81975794 Potential matrix (886.20639s) started
T02 << 1463145283.24440289 Potential matrix (887.63103s) stopped
T02 >> 1463145283.24450493 DistributedAtomicCorrection (494.19951s) started
T02 << 1463145284.05072188 DistributedAtomicCorrection (495.00573s) stopped
T02 >> 1463145284.05086088 Distribute overlap matrix (4431.63965s) started
T02 >> 1463145284.05088711 blocked summation (3472.53220s) started
T02 << 1463145291.43978405 blocked summation (3479.92109s) stopped
T02 >> 1463145291.44910407 Scalapack redistribute (953.16617s) started
T02 << 1463145291.72748494 Scalapack redistribute (953.44455s) stopped
T02 << 1463145291.72759795 Distribute overlap matrix (4439.31639s) stopped
T02 >> 1463145291.73149705 Blacs Orbital Layouts (34835.70375s) started
T02 >> 1463145291.73972297 General diagonalize (34642.01360s) started
T02 << 1463145346.92975402 General diagonalize (34697.20363s) stopped
T02 >> 1463145346.92979908 Redistribute coefs (3.02526s) started
T02 << 1463145346.93521905 Redistribute coefs (3.03068s) stopped
T02 >> 1463145346.93525910 Send coefs to domains (185.35838s) started
T02 << 1463145347.14850092 Send coefs to domains (185.57162s) stopped
T02 << 1463145347.14894700 Blacs Orbital Layouts (34891.12120s) stopped
T02 >> 1463145347.14898396 Calculate projections (1729.91812s) started
T02 << 1463145349.98037004 Calculate projections (1732.74951s) stopped
T02 << 1463145349.98057604 LCAO eigensolver (42448.81160s) stopped
T02 >> 1463145351.15393305 Density (9442.66867s) started
T02 >> 1463145351.15394807 Pseudo density (7800.61070s) started
T02 >> 1463145351.15689397 Calculate density matrix (7123.60083s) started
T02 << 1463145365.43352509 Calculate density matrix (7137.87746s) stopped
T02 >> 1463145365.43357491 Construct density (666.95408s) started
T02 << 1463145366.80056405 Construct density (668.32106s) stopped
T02 >> 1463145366.81716990 Symmetrize density (0.04114s) started
T02 << 1463145366.81722498 Symmetrize density (0.04119s) stopped
T02 << 1463145366.81947589 Pseudo density (7816.27623s) stopped
T02 >> 1463145366.81953192 Atomic density matrices (1437.98423s) started
T02 << 1463145369.69902706 Atomic density matrices (1440.86372s) stopped
T02 >> 1463145369.69907689 Multipole moments (6.65221s) started
T02 << 1463145369.71746492 Multipole moments (6.67060s) stopped
T02 >> 1463145369.71748805 Normalize (3.16622s) started
T02 << 1463145369.72367811 Normalize (3.17241s) stopped
T02 >> 1463145369.72371602 Mix (194.21361s) started
T02 << 1463145370.19225001 Mix (194.68215s) stopped
T02 << 1463145370.19228601 Density (9461.70702s) stopped
T02 >> 1463145370.19231296 Hamiltonian (26080.47056s) started
T02 >> 1463145370.19232798 vbar (12.00745s) started
T02 << 1463145370.22222304 vbar (12.03734s) stopped
T02 >> 1463145370.22231698 XC 3D grid (13837.57919s) started
T02 >> 1463145370.68985510 van der Waals (13387.55979s) started
T02 >> 1463145370.79794598 semilocal (2693.13443s) started
T02 << 1463145376.19250107 semilocal (2698.52899s) stopped
T02 >> 1463145376.26239395 redistribute (1366.47742s) started
T02 << 1463145377.25068402 redistribute (1367.46571s) stopped
T02 >> 1463145377.25080991 libvdwxc nonlocal (9239.80754s) started
T02 << 1463145395.76178098 libvdwxc nonlocal (9258.31851s) stopped
T02 >> 1463145395.76185989 redistribute (1367.46574s) started
T02 << 1463145397.72225094 redistribute (1369.42613s) stopped
T02 << 1463145397.72355509 van der Waals (13414.59349s) stopped
T02 << 1463145398.14561892 XC 3D grid (13865.50249s) stopped
T02 >> 1463145398.14565897 Poisson (2488.63720s) started
T02 << 1463145402.54232788 Poisson (2493.03387s) stopped
T02 >> 1463145402.54238701 Hartree integrate/restrict (189.89481s) started
T02 << 1463145402.57785511 Hartree integrate/restrict (189.93028s) stopped
T02 >> 1463145402.57791591 Hartree integrate/restrict (189.93032s) started
T02 << 1463145402.94299412 Hartree integrate/restrict (190.29540s) stopped
T02 >> 1463145402.94308090 Atomic (5266.37828s) started
T02 >> 1463145402.94670510 XC Correction (0.01853s) started
T02 << 1463145402.94673491 XC Correction (0.01856s) stopped
T02 << 1463145414.99853301 Atomic (5278.43374s) stopped
T02 >> 1463145414.99868298 Communicate (4285.82615s) started
T02 << 1463145427.16089892 Communicate (4297.98836s) stopped
T02 << 1463145427.16094208 Hamiltonian (26137.43919s) stopped
T02 >> 1463145427.16096997 LCAO eigensolver (42448.81162s) started
T02 >> 1463145427.16098404 Potential matrix (887.63109s) started
T02 << 1463145428.59036493 Potential matrix (889.06047s) stopped
T02 >> 1463145428.59045410 DistributedAtomicCorrection (495.00577s) started
T02 << 1463145429.41347003 DistributedAtomicCorrection (495.82879s) stopped
T02 >> 1463145429.41361690 Distribute overlap matrix (4439.31640s) started
T02 >> 1463145429.41364288 blocked summation (3479.92113s) started
T02 << 1463145436.82830691 blocked summation (3487.33580s) stopped
T02 >> 1463145436.83741307 Scalapack redistribute (953.44462s) started
T02 << 1463145437.11161304 Scalapack redistribute (953.71882s) stopped
T02 << 1463145437.11173797 Distribute overlap matrix (4447.01452s) stopped
T02 >> 1463145437.11559200 Blacs Orbital Layouts (34891.12122s) started
T02 >> 1463145437.12396193 General diagonalize (34697.20367s) started
T02 << 1463145495.48241711 General diagonalize (34755.56212s) stopped
T02 >> 1463145495.48246098 Redistribute coefs (3.03071s) started
T02 << 1463145495.48794699 Redistribute coefs (3.03619s) stopped
T02 >> 1463145495.48798609 Send coefs to domains (185.57166s) started
T02 << 1463145495.64105892 Send coefs to domains (185.72474s) stopped
T02 << 1463145495.64150190 Blacs Orbital Layouts (34949.64713s) stopped
T02 >> 1463145495.64154196 Calculate projections (1732.74955s) started
T02 << 1463145498.47752309 Calculate projections (1735.58553s) stopped
T02 << 1463145498.47772002 LCAO eigensolver (42520.12837s) stopped
T02 << 1463145499.67034101 SCF-cycle (78881.27021s) stopped
T02 >> 1463145504.35798907 Force calculation (10237.74076s) started
T02 >> 1463145504.35802507 LCAO forces (8256.15942s) started
T02 >> 1463145504.35835791 Initial (0.00269s) started
T02 << 1463145504.35836911 Initial (0.00270s) stopped
T02 >> 1463145504.36577892 Get density matrix (4403.80287s) started
T02 << 1463145514.56609201 Get density matrix (4414.00319s) stopped
T02 >> 1463145514.56613302 Potential (1147.78406s) started
T02 << 1463145524.19769192 Potential (1157.41562s) stopped
T02 >> 1463145524.19775605 Get density matrix (4414.00322s) started
T02 << 1463145552.19859695 Get density matrix (4442.00406s) stopped
T02 >> 1463145552.19865704 Prepare TCI loop (325.30122s) started
T02 >> 1463145552.19914794 Get neighbors (257.92242s) started
T02 << 1463145554.27631688 Get neighbors (259.99959s) stopped
T02 >> 1463145554.27685308 broadcast dH (67.23978s) started
T02 << 1463145555.27350307 broadcast dH (68.23643s) stopped
T02 << 1463145555.27354503 Prepare TCI loop (328.37611s) stopped
T02 >> 1463145555.27356410 Not so complicated loop (763.36166s) started
T02 << 1463145561.56073093 Not so complicated loop (769.64883s) stopped
T02 >> 1463145561.68500805 Complicated loop (1597.53006s) started
T02 << 1463145575.00694799 Complicated loop (1610.85200s) stopped
T02 >> 1463145575.01617503 Wait for sum (0.01295s) started
T02 << 1463145575.01626396 Wait for sum (0.01304s) stopped
T02 << 1463145575.01627803 LCAO forces (8326.81768s) stopped
T02 << 1463145593.83989692 Force calculation (10327.22266s) stopped
T02 >> 1463145593.85862899 Initialization (17271.17047s) started
T02 << 1463145593.85881400 Initialization (17271.17066s) stopped
T02 >> 1463145593.85906291 Initialization (17271.17067s) started
T02 << 1463145593.85919905 Initialization (17271.17081s) stopped
T02 >> 1463145593.85933399 Initialization (17271.17082s) started
T02 << 1463145593.85946703 Initialization (17271.17096s) stopped
T02 >> 1463145614.15400696 Initialization (17271.17098s) started
T02 >> 1463145614.27809000 Basic WFS set positions (17.19783s) started
T02 >> 1463145614.27811503 Redistribute (0.05097s) started
T02 << 1463145614.27824497 Redistribute (0.05110s) stopped
T02 << 1463145614.45849895 Basic WFS set positions (17.37824s) stopped
T02 >> 1463145614.45854211 Basis functions set positions (270.65062s) started
T02 << 1463145616.85670900 Basis functions set positions (273.04879s) stopped
T02 >> 1463145616.86142302 TCI: Calculate S, T, P (2546.44269s) started
T02 << 1463145639.99906898 TCI: Calculate S, T, P (2569.58034s) stopped
T02 >> 1463145639.99916697 blocked summation (4929.09209s) started
T02 << 1463145694.01133609 blocked summation (4983.10426s) stopped
T02 >> 1463145694.02059293 Scalapack redistribute (627.25409s) started
T02 << 1463145697.48601794 Scalapack redistribute (630.71952s) stopped
T02 >> 1463145697.48705196 blocked summation (4983.10434s) started
T02 << 1463145698.43149900 blocked summation (4984.04879s) stopped
T02 >> 1463145698.44117904 Scalapack redistribute (630.71958s) started
T02 << 1463145698.72980309 Scalapack redistribute (631.00820s) stopped
T02 >> 1463145698.73191595 Redistribute (0.17763s) started
T02 << 1463145698.73272705 Redistribute (0.17845s) stopped
T02 >> 1463145700.59488010 Redistribute (0.17846s) started
T02 << 1463145700.59551692 Redistribute (0.17910s) stopped
T02 >> 1463145700.60831499 LCAO WFS Initialize (8640.76606s) started
T02 >> 1463145700.60839605 Density initialize from wavefunctions (1713.78128s) started
T02 >> 1463145700.61401796 Calculate density matrix (1175.71874s) started
T02 << 1463145710.52557898 Calculate density matrix (1185.63030s) stopped
T02 >> 1463145710.52564096 Construct density (157.77714s) started
T02 << 1463145711.85115910 Construct density (159.10266s) stopped
T02 >> 1463145711.86578989 Symmetrize density (0.00965s) started
T02 << 1463145711.86584401 Symmetrize density (0.00970s) stopped
T02 << 1463145715.04877090 Density initialize from wavefunctions (1728.22165s) stopped
T02 >> 1463145715.04904199 Hamiltonian (6925.96815s) started
T02 >> 1463145715.04905891 vbar (2.91667s) started
T02 << 1463145715.07388997 vbar (2.94150s) stopped
T02 >> 1463145715.07400107 XC 3D grid (3304.47895s) started
T02 >> 1463145715.58075094 van der Waals (3197.48451s) started
T02 >> 1463145715.68466592 semilocal (649.14278s) started
T02 << 1463145721.13578796 semilocal (654.59390s) stopped
T02 >> 1463145721.20596004 redistribute (317.27820s) started
T02 << 1463145722.11990595 redistribute (318.19215s) stopped
T02 >> 1463145722.11997008 libvdwxc nonlocal (2210.02256s) started
T02 << 1463145740.93333507 libvdwxc nonlocal (2228.83592s) stopped
T02 >> 1463145740.93339992 redistribute (318.19220s) started
T02 << 1463145742.85029101 redistribute (320.10909s) stopped
T02 << 1463145742.85135198 van der Waals (3224.75511s) stopped
T02 << 1463145743.27997804 XC 3D grid (3332.68493s) stopped
T02 >> 1463145743.28003311 Poisson (1202.41790s) started
T02 << 1463145752.89431095 Poisson (1212.03218s) stopped
T02 >> 1463145752.89440107 Hartree integrate/restrict (45.55863s) started
T02 << 1463145752.92885709 Hartree integrate/restrict (45.59309s) stopped
T02 >> 1463145752.92900991 Hartree integrate/restrict (45.59320s) started
T02 << 1463145753.27578998 Hartree integrate/restrict (45.93998s) stopped
T02 >> 1463145753.27586794 Atomic (1323.48718s) started
T02 >> 1463145753.27937007 XC Correction (0.00468s) started
T02 << 1463145753.27939010 XC Correction (0.00470s) stopped
T02 << 1463145766.26456499 Atomic (1336.47588s) stopped
T02 >> 1463145766.26476407 Communicate (1047.04080s) started
T02 << 1463145778.51791406 Communicate (1059.29395s) stopped
T02 << 1463145778.51795101 Hamiltonian (6989.43705s) stopped
T02 << 1463145778.51796389 LCAO WFS Initialize (8718.67571s) stopped
T02 << 1463145778.53038311 Initialization (17435.54735s) stopped
T02 >> 1463145778.55873609 SCF-cycle (78881.27023s) started
T02 >> 1463145778.55878997 LCAO eigensolver (42520.12839s) started
T02 >> 1463145778.55880404 Potential matrix (889.06052s) started
T02 << 1463145779.97744203 Potential matrix (890.47916s) stopped
T02 >> 1463145779.97751188 DistributedAtomicCorrection (495.82883s) started
T02 << 1463145780.76704597 DistributedAtomicCorrection (496.61837s) stopped
T02 >> 1463145780.76715803 Distribute overlap matrix (4447.01457s) started
T02 >> 1463145780.76718211 blocked summation (3487.33584s) started
T02 << 1463145787.86856604 blocked summation (3494.43722s) stopped
T02 >> 1463145787.87840891 Scalapack redistribute (953.71889s) started
T02 << 1463145788.33897805 Scalapack redistribute (954.17946s) stopped
T02 << 1463145788.33903003 Distribute overlap matrix (4454.58644s) stopped
T02 >> 1463145788.34420705 Blacs Orbital Layouts (34949.64715s) started
T02 >> 1463145788.35214806 General diagonalize (34755.56216s) started
T02 << 1463145846.05191493 General diagonalize (34813.26192s) stopped
T02 >> 1463145846.05196905 Redistribute coefs (3.03622s) started
T02 << 1463145846.05751204 Redistribute coefs (3.04177s) stopped
T02 >> 1463145846.05756092 Send coefs to domains (185.72477s) started
T02 << 1463145846.18627691 Send coefs to domains (185.85349s) stopped
T02 << 1463145846.18663812 Blacs Orbital Layouts (35007.48958s) stopped
T02 >> 1463145846.18668199 Calculate projections (1735.58558s) started
T02 << 1463145849.00984693 Calculate projections (1738.40875s) stopped
T02 << 1463145849.01012206 LCAO eigensolver (42590.57972s) stopped
T02 >> 1463145850.17916703 Density (9461.70704s) started
T02 >> 1463145850.17918301 Pseudo density (7816.27627s) started
T02 >> 1463145850.18282604 Calculate density matrix (7137.87749s) started
T02 << 1463145864.55950093 Calculate density matrix (7152.25417s) stopped
T02 >> 1463145864.55960298 Construct density (668.32112s) started
T02 << 1463145865.88358593 Construct density (669.64510s) stopped
T02 >> 1463145865.89976406 Symmetrize density (0.04121s) started
T02 << 1463145865.89983201 Symmetrize density (0.04128s) stopped
T02 << 1463145865.90217996 Pseudo density (7831.99927s) stopped
T02 >> 1463145865.90224695 Atomic density matrices (1440.86375s) started
T02 << 1463145868.82395601 Atomic density matrices (1443.78546s) stopped
T02 >> 1463145868.82401395 Multipole moments (6.67062s) started
T02 << 1463145868.83996201 Multipole moments (6.68657s) stopped
T02 >> 1463145868.83998704 Normalize (3.17243s) started
T02 << 1463145868.84866810 Normalize (3.18111s) stopped
T02 >> 1463145868.84872603 Mix (194.68218s) started
T02 << 1463145869.22403598 Mix (195.05749s) stopped
T02 << 1463145869.22409391 Density (9480.75196s) stopped
T02 >> 1463145869.22412395 Hamiltonian (26137.43920s) started
T02 >> 1463145869.22413898 vbar (12.03739s) started
T02 << 1463145869.24752498 vbar (12.06078s) stopped
T02 >> 1463145869.24760699 XC 3D grid (13865.50252s) started
T02 >> 1463145869.72189212 van der Waals (13414.59353s) started
T02 >> 1463145869.82343793 semilocal (2698.52909s) started
T02 << 1463145875.31773591 semilocal (2704.02338s) stopped
T02 >> 1463145875.38991809 redistribute (1369.42619s) started
T02 << 1463145876.29039407 redistribute (1370.32666s) stopped
T02 >> 1463145876.29051495 libvdwxc nonlocal (9258.31857s) started
T02 << 1463145895.13092399 libvdwxc nonlocal (9277.15898s) stopped
T02 >> 1463145895.13099098 redistribute (1370.32670s) started
T02 << 1463145897.06630492 redistribute (1372.26201s) stopped
T02 << 1463145897.06754899 van der Waals (13441.93919s) stopped
T02 << 1463145897.49276996 XC 3D grid (13893.74768s) stopped
T02 >> 1463145897.49281311 Poisson (2493.03391s) started
T02 << 1463145901.95086288 Poisson (2497.49196s) stopped
T02 >> 1463145901.95092392 Hartree integrate/restrict (190.29544s) started
T02 << 1463145901.99099207 Hartree integrate/restrict (190.33550s) stopped
T02 >> 1463145901.99105310 Hartree integrate/restrict (190.33554s) started
T02 << 1463145902.32709599 Hartree integrate/restrict (190.67159s) stopped
T02 >> 1463145902.32716799 Atomic (5278.43376s) started
T02 >> 1463145902.33026195 XC Correction (0.01857s) started
T02 << 1463145902.33029103 XC Correction (0.01860s) stopped
T02 << 1463145915.34900188 Atomic (5291.45560s) stopped
T02 >> 1463145915.34914207 Communicate (4297.98839s) started
T02 << 1463145927.60075212 Communicate (4310.24000s) stopped
T02 << 1463145927.60078812 Hamiltonian (26195.81587s) stopped
T02 >> 1463145927.60081291 LCAO eigensolver (42590.57974s) started
T02 >> 1463145927.60082603 Potential matrix (890.47920s) started
T02 << 1463145929.02843189 Potential matrix (891.90681s) stopped
T02 >> 1463145929.02850008 DistributedAtomicCorrection (496.61840s) started
T02 << 1463145929.81027198 DistributedAtomicCorrection (497.40017s) stopped
T02 >> 1463145929.81037903 Distribute overlap matrix (4454.58645s) started
T02 >> 1463145929.81040192 blocked summation (3494.43725s) started
T02 << 1463145936.92373610 blocked summation (3501.55058s) stopped
T02 >> 1463145936.93293810 Scalapack redistribute (954.17950s) started
T02 << 1463145937.37534809 Scalapack redistribute (954.62191s) stopped
T02 << 1463145937.37544203 Distribute overlap matrix (4462.15152s) stopped
T02 >> 1463145937.37949610 Blacs Orbital Layouts (35007.48961s) started
T02 >> 1463145937.38711905 General diagonalize (34813.26197s) started
T02 << 1463145992.72796512 General diagonalize (34868.60281s) stopped
T02 >> 1463145992.72800708 Redistribute coefs (3.04180s) started
T02 << 1463145992.73264289 Redistribute coefs (3.04644s) stopped
T02 >> 1463145992.73270297 Send coefs to domains (185.85357s) started
T02 << 1463145993.28864503 Send coefs to domains (186.40951s) stopped
T02 << 1463145993.28885889 Blacs Orbital Layouts (35063.39897s) stopped
T02 >> 1463145993.28890204 Calculate projections (1738.40885s) started
T02 << 1463145996.11497211 Calculate projections (1741.23492s) stopped
T02 << 1463145996.11515498 LCAO eigensolver (42659.09408s) stopped
T02 >> 1463145997.31538701 Density (9480.75198s) started
T02 >> 1463145997.31540203 Pseudo density (7831.99932s) started
T02 >> 1463145997.31743693 Calculate density matrix (7152.25424s) started
T02 << 1463146011.53108811 Calculate density matrix (7166.46789s) stopped
T02 >> 1463146011.53118110 Construct density (669.64517s) started
T02 << 1463146012.85256410 Construct density (670.96655s) stopped
T02 >> 1463146012.86707711 Symmetrize density (0.04130s) started
T02 << 1463146012.86713004 Symmetrize density (0.04135s) stopped
T02 << 1463146012.86908507 Pseudo density (7847.55300s) stopped
T02 >> 1463146012.86913991 Atomic density matrices (1443.78549s) started
T02 << 1463146015.82556200 Atomic density matrices (1446.74191s) stopped
T02 >> 1463146015.82561207 Multipole moments (6.68658s) started
T02 << 1463146015.84185910 Multipole moments (6.70283s) stopped
T02 >> 1463146015.84188199 Normalize (3.18116s) started
T02 << 1463146015.84787107 Normalize (3.18715s) stopped
T02 >> 1463146015.84797096 Mix (195.05755s) started
T02 << 1463146016.21941209 Mix (195.42899s) stopped
T02 << 1463146016.21948600 Density (9499.65608s) stopped
T02 >> 1463146016.21951795 Hamiltonian (26195.81588s) started
T02 >> 1463146016.21953392 vbar (12.06082s) started
T02 << 1463146016.24122095 vbar (12.08251s) stopped
T02 >> 1463146016.24131799 XC 3D grid (13893.74772s) started
T02 >> 1463146016.74060607 van der Waals (13441.93922s) started
T02 >> 1463146016.84759092 semilocal (2704.02349s) started
T02 << 1463146022.18958712 semilocal (2709.36549s) stopped
T02 >> 1463146022.26301098 redistribute (1372.26206s) started
T02 << 1463146023.29193997 redistribute (1373.29099s) stopped
T02 >> 1463146023.29210401 libvdwxc nonlocal (9277.15902s) started
T02 << 1463146042.31743407 libvdwxc nonlocal (9296.18435s) stopped
T02 >> 1463146042.31751394 redistribute (1373.29103s) started
T02 << 1463146043.92570210 redistribute (1374.89921s) stopped
T02 << 1463146043.92698789 van der Waals (13469.12560s) stopped
T02 << 1463146044.35001302 XC 3D grid (13921.85641s) stopped
T02 >> 1463146044.35006189 Poisson (2497.49201s) started
T02 << 1463146048.76870894 Poisson (2501.91065s) stopped
T02 >> 1463146048.76879501 Hartree integrate/restrict (190.67162s) started
T02 << 1463146048.81476688 Hartree integrate/restrict (190.71759s) stopped
T02 >> 1463146048.81481695 Hartree integrate/restrict (190.71762s) started
T02 << 1463146049.14243007 Hartree integrate/restrict (191.04523s) stopped
T02 >> 1463146049.14253592 Atomic (5291.45562s) started
T02 >> 1463146049.14670110 XC Correction (0.01861s) started
T02 << 1463146049.14672399 XC Correction (0.01864s) stopped
T02 << 1463146062.17806506 Atomic (5304.49115s) stopped
T02 >> 1463146062.17821503 Communicate (4310.24003s) started
T02 << 1463146074.33363509 Communicate (4322.39545s) stopped
T02 << 1463146074.33367300 Hamiltonian (26253.93003s) stopped
T02 >> 1463146074.33369708 LCAO eigensolver (42659.09410s) started
T02 >> 1463146074.33370996 Potential matrix (891.90685s) started
T02 << 1463146075.75580192 Potential matrix (893.32894s) stopped
T02 >> 1463146075.75590110 DistributedAtomicCorrection (497.40021s) started
T02 << 1463146076.55860996 DistributedAtomicCorrection (498.20292s) stopped
T02 >> 1463146076.55875897 Distribute overlap matrix (4462.15153s) started
T02 >> 1463146076.55878592 blocked summation (3501.55062s) started
T02 << 1463146083.64797807 blocked summation (3508.63981s) stopped
T02 >> 1463146083.65744591 Scalapack redistribute (954.62196s) started
T02 << 1463146084.11720204 Scalapack redistribute (955.08172s) stopped
T02 << 1463146084.11728811 Distribute overlap matrix (4469.71006s) stopped
T02 >> 1463146084.12198806 Blacs Orbital Layouts (35063.39899s) started
T02 >> 1463146084.13023901 General diagonalize (34868.60285s) started
T02 << 1463146138.88736796 General diagonalize (34923.35998s) stopped
T02 >> 1463146138.88741899 Redistribute coefs (3.04649s) started
T02 << 1463146138.89250898 Redistribute coefs (3.05158s) stopped
T02 >> 1463146138.89255810 Send coefs to domains (186.40957s) started
T02 << 1463146139.33984709 Send coefs to domains (186.85686s) stopped
T02 << 1463146139.34017897 Blacs Orbital Layouts (35118.61718s) stopped
T02 >> 1463146139.34023094 Calculate projections (1741.23497s) started
T02 << 1463146142.16633296 Calculate projections (1744.06107s) stopped
T02 << 1463146142.16674590 LCAO eigensolver (42726.92715s) stopped
T02 >> 1463146143.36185503 Density (9499.65609s) started
T02 >> 1463146143.36187100 Pseudo density (7847.55305s) started
T02 >> 1463146143.36392093 Calculate density matrix (7166.46796s) started
T02 << 1463146157.63421988 Calculate density matrix (7180.73825s) stopped
T02 >> 1463146157.63431406 Construct density (670.96660s) started
T02 << 1463146158.96019793 Construct density (672.29249s) stopped
T02 >> 1463146158.97462010 Symmetrize density (0.04137s) started
T02 << 1463146158.97467709 Symmetrize density (0.04143s) stopped
T02 << 1463146158.97665095 Pseudo density (7863.16783s) stopped
T02 >> 1463146158.97670603 Atomic density matrices (1446.74193s) started
T02 << 1463146161.92213988 Atomic density matrices (1449.68737s) stopped
T02 >> 1463146161.92219210 Multipole moments (6.70285s) started
T02 << 1463146161.93905091 Multipole moments (6.71971s) stopped
T02 >> 1463146161.93907595 Normalize (3.18722s) started
T02 << 1463146161.94478106 Normalize (3.19293s) stopped
T02 >> 1463146161.94483900 Mix (195.42906s) started
T02 << 1463146162.32544088 Mix (195.80966s) stopped
T02 << 1463146162.32547688 Density (9518.61971s) stopped
T02 >> 1463146162.32550192 Hamiltonian (26253.93005s) started
T02 >> 1463146162.32551694 vbar (12.08256s) started
T02 << 1463146162.35224891 vbar (12.10929s) stopped
T02 >> 1463146162.35243201 XC 3D grid (13921.85645s) started
T02 >> 1463146162.81395507 van der Waals (13469.12564s) started
T02 >> 1463146162.92313290 semilocal (2709.36558s) started
T02 << 1463146168.33863592 semilocal (2714.78108s) stopped
T02 >> 1463146168.40549994 redistribute (1374.89926s) started
T02 << 1463146169.35847998 redistribute (1375.85224s) stopped
T02 >> 1463146169.35864592 libvdwxc nonlocal (9296.18441s) started
T02 << 1463146188.25195193 libvdwxc nonlocal (9315.07771s) stopped
T02 >> 1463146188.25203800 redistribute (1375.85228s) started
T02 << 1463146189.87698603 redistribute (1377.47723s) stopped
T02 << 1463146189.87875509 van der Waals (13496.19044s) stopped
T02 << 1463146190.29089189 XC 3D grid (13949.79491s) stopped
T02 >> 1463146190.29094505 Poisson (2501.91071s) started
T02 << 1463146194.74207497 Poisson (2506.36184s) stopped
T02 >> 1463146194.74214005 Hartree integrate/restrict (191.04528s) started
T02 << 1463146194.78251100 Hartree integrate/restrict (191.08565s) stopped
T02 >> 1463146194.78260398 Hartree integrate/restrict (191.08572s) started
T02 << 1463146195.12408304 Hartree integrate/restrict (191.42719s) stopped
T02 >> 1463146195.12416410 Atomic (5304.49118s) started
T02 >> 1463146195.12718892 XC Correction (0.01865s) started
T02 << 1463146195.12721610 XC Correction (0.01867s) stopped
T02 << 1463146208.09902191 Atomic (5317.46603s) stopped
T02 >> 1463146208.09914708 Communicate (4322.39547s) started
T02 << 1463146220.13948298 Communicate (4334.43581s) stopped
T02 << 1463146220.13952088 Hamiltonian (26311.74407s) stopped
T02 >> 1463146220.13954711 LCAO eigensolver (42726.92716s) started
T02 >> 1463146220.13955998 Potential matrix (893.32900s) started
T02 << 1463146221.56489897 Potential matrix (894.75434s) stopped
T02 >> 1463146221.56496906 DistributedAtomicCorrection (498.20296s) started
T02 << 1463146222.36145711 DistributedAtomicCorrection (498.99945s) stopped
T02 >> 1463146222.36157393 Distribute overlap matrix (4469.71011s) started
T02 >> 1463146222.36159801 blocked summation (3508.63985s) started
T02 << 1463146229.55085301 blocked summation (3515.82910s) stopped
T02 >> 1463146229.56014299 Scalapack redistribute (955.08176s) started
T02 << 1463146229.96931005 Scalapack redistribute (955.49093s) stopped
T02 << 1463146229.96939397 Distribute overlap matrix (4477.31793s) stopped
T02 >> 1463146229.97393990 Blacs Orbital Layouts (35118.61720s) started
T02 >> 1463146229.98186588 General diagonalize (34923.36002s) started
T02 << 1463146285.07936502 General diagonalize (34978.45752s) stopped
T02 >> 1463146285.07941008 Redistribute coefs (3.05162s) started
T02 << 1463146285.08405709 Redistribute coefs (3.05626s) stopped
T02 >> 1463146285.08411598 Send coefs to domains (186.85694s) started
T02 << 1463146285.25406098 Send coefs to domains (187.02688s) stopped
T02 << 1463146285.25428891 Blacs Orbital Layouts (35173.89755s) stopped
T02 >> 1463146285.25433111 Calculate projections (1744.06112s) started
T02 << 1463146288.08343697 Calculate projections (1746.89022s) stopped
T02 << 1463146288.08379602 LCAO eigensolver (42794.87141s) stopped
T02 >> 1463146289.25478005 Density (9518.61973s) started
T02 >> 1463146289.25479507 Pseudo density (7863.16787s) started
T02 >> 1463146289.25704503 Calculate density matrix (7180.73831s) started
T02 << 1463146303.52705097 Calculate density matrix (7195.00832s) stopped
T02 >> 1463146303.52710700 Construct density (672.29253s) started
T02 << 1463146304.85197592 Construct density (673.61740s) stopped
T02 >> 1463146304.86670208 Symmetrize density (0.04144s) started
T02 << 1463146304.86675811 Symmetrize density (0.04150s) stopped
T02 << 1463146304.86873293 Pseudo density (7878.78181s) stopped
T02 >> 1463146304.86878800 Atomic density matrices (1449.68739s) started
T02 << 1463146307.79060698 Atomic density matrices (1452.60921s) stopped
T02 >> 1463146307.79066205 Multipole moments (6.71973s) started
T02 << 1463146307.80682302 Multipole moments (6.73589s) stopped
T02 >> 1463146307.80684590 Normalize (3.19297s) started
T02 << 1463146307.81257796 Normalize (3.19870s) stopped
T02 >> 1463146307.81266499 Mix (195.80970s) started
T02 << 1463146308.21187901 Mix (196.20891s) stopped
T02 << 1463146308.21194196 Density (9537.57689s) stopped
T02 >> 1463146308.21196890 Hamiltonian (26311.74408s) started
T02 >> 1463146308.21198392 vbar (12.10940s) started
T02 << 1463146308.23113108 vbar (12.12855s) stopped
T02 >> 1463146308.23120999 XC 3D grid (13949.79495s) started
T02 >> 1463146308.72653699 van der Waals (13496.19049s) started
T02 >> 1463146308.83116794 semilocal (2714.78116s) started
T02 << 1463146314.20848608 semilocal (2720.15848s) stopped
T02 >> 1463146314.27679801 redistribute (1377.47728s) started
T02 << 1463146315.29755306 redistribute (1378.49803s) stopped
T02 >> 1463146315.29766989 libvdwxc nonlocal (9315.07778s) started
T02 << 1463146333.49062705 libvdwxc nonlocal (9333.27073s) stopped
T02 >> 1463146333.49070001 redistribute (1378.49806s) started
T02 << 1463146335.54346991 redistribute (1380.55083s) stopped
T02 << 1463146335.54494309 van der Waals (13523.00889s) stopped
T02 << 1463146335.95851111 XC 3D grid (13977.52225s) stopped
T02 >> 1463146335.95856810 Poisson (2506.36189s) started
T02 << 1463146340.32388902 Poisson (2510.72721s) stopped
T02 >> 1463146340.32396698 Hartree integrate/restrict (191.42723s) started
T02 << 1463146340.36078310 Hartree integrate/restrict (191.46404s) stopped
T02 >> 1463146340.36085796 Hartree integrate/restrict (191.46409s) started
T02 << 1463146340.76176810 Hartree integrate/restrict (191.86500s) stopped
T02 >> 1463146340.76184392 Atomic (5317.46606s) started
T02 >> 1463146340.76473904 XC Correction (0.01869s) started
T02 << 1463146340.76476598 XC Correction (0.01871s) stopped
T02 << 1463146353.45156288 Atomic (5330.15578s) stopped
T02 >> 1463146353.45169210 Communicate (4334.43583s) started
T02 << 1463146365.32193089 Communicate (4346.30607s) stopped
T02 << 1463146365.32196689 Hamiltonian (26368.85408s) stopped
T02 >> 1463146365.32199097 LCAO eigensolver (42794.87143s) started
T02 >> 1463146365.32200408 Potential matrix (894.75438s) started
T02 << 1463146366.75577998 Potential matrix (896.18815s) stopped
T02 >> 1463146366.75585008 DistributedAtomicCorrection (498.99949s) started
T02 << 1463146367.54835200 DistributedAtomicCorrection (499.79199s) stopped
T02 >> 1463146367.54845691 Distribute overlap matrix (4477.31794s) started
T02 >> 1463146367.54848099 blocked summation (3515.82913s) started
T02 << 1463146374.63953710 blocked summation (3522.92019s) stopped
T02 >> 1463146374.64922404 Scalapack redistribute (955.49098s) started
T02 << 1463146375.15737009 Scalapack redistribute (955.99912s) stopped
T02 << 1463146375.15745902 Distribute overlap matrix (4484.92694s) stopped
T02 >> 1463146375.16196990 Blacs Orbital Layouts (35173.89757s) started
T02 >> 1463146375.16997600 General diagonalize (34978.45755s) started
T02 << 1463146428.51470709 General diagonalize (35031.80228s) stopped
T02 >> 1463146428.51476002 Redistribute coefs (3.05631s) started
T02 << 1463146428.52049088 Redistribute coefs (3.06204s) stopped
T02 >> 1463146428.52054691 Send coefs to domains (187.02693s) started
T02 << 1463146428.63166809 Send coefs to domains (187.13805s) stopped
T02 << 1463146428.63193798 Blacs Orbital Layouts (35227.36754s) stopped
T02 >> 1463146428.63198709 Calculate projections (1746.89027s) started
T02 << 1463146431.45860195 Calculate projections (1749.71689s) stopped
T02 << 1463146431.45900393 LCAO eigensolver (42861.00844s) stopped
T02 << 1463146432.66724491 SCF-cycle (79535.37874s) stopped
T02 >> 1463146437.04841805 Force calculation (10327.22269s) started
T02 >> 1463146437.04845595 LCAO forces (8326.81769s) started
T02 >> 1463146437.04880595 Initial (0.00271s) started
T02 << 1463146437.04881811 Initial (0.00273s) stopped
T02 >> 1463146437.05623102 Get density matrix (4442.00410s) started
T02 << 1463146446.27043605 Get density matrix (4451.21830s) stopped
T02 >> 1463146446.27056289 Potential (1157.41567s) started
T02 << 1463146455.98272991 Potential (1167.12783s) stopped
T02 >> 1463146455.98281097 Get density matrix (4451.21835s) started
T02 << 1463146484.15455294 Get density matrix (4479.39009s) stopped
T02 >> 1463146484.15471911 Prepare TCI loop (328.37612s) started
T02 >> 1463146484.15530801 Get neighbors (259.99963s) started
T02 << 1463146486.53700399 Get neighbors (262.38133s) stopped
T02 >> 1463146486.53738499 broadcast dH (68.23645s) started
T02 << 1463146487.45497203 broadcast dH (69.15404s) stopped
T02 << 1463146487.45502090 Prepare TCI loop (331.67642s) stopped
T02 >> 1463146487.45504189 Not so complicated loop (769.64886s) started
T02 << 1463146494.28889990 Not so complicated loop (776.48272s) stopped
T02 >> 1463146494.44067192 Complicated loop (1610.85204s) started
T02 << 1463146508.24574089 Complicated loop (1624.65711s) stopped
T02 >> 1463146508.25919294 Wait for sum (0.01305s) started
T02 << 1463146508.25928402 Wait for sum (0.01314s) stopped
T02 << 1463146508.25929809 LCAO forces (8398.02853s) stopped
T02 << 1463146526.01655197 Force calculation (10416.19082s) stopped
T02 >> 1463146526.03654504 Initialization (17435.54737s) started
T02 << 1463146526.03674698 Initialization (17435.54757s) stopped
T02 >> 1463146526.03702211 Initialization (17435.54759s) started
T02 << 1463146526.03715801 Initialization (17435.54773s) stopped
T02 >> 1463146526.03729200 Initialization (17435.54774s) started
T02 << 1463146526.03742599 Initialization (17435.54787s) stopped
T02 >> 1463146546.33552790 Initialization (17435.54790s) started
T02 >> 1463146546.45639396 Basic WFS set positions (17.37826s) started
T02 >> 1463146546.45642304 Redistribute (0.05111s) started
T02 << 1463146546.45656109 Redistribute (0.05125s) stopped
T02 << 1463146546.63004208 Basic WFS set positions (17.55191s) stopped
T02 >> 1463146546.63009000 Basis functions set positions (273.04882s) started
T02 << 1463146549.15696812 Basis functions set positions (275.57570s) stopped
T02 >> 1463146549.16147304 TCI: Calculate S, T, P (2569.58037s) started
T02 << 1463146573.04924297 TCI: Calculate S, T, P (2593.46814s) stopped
T02 >> 1463146573.04939508 blocked summation (4984.04883s) started
T02 << 1463146625.82921100 blocked summation (5036.82864s) stopped
T02 >> 1463146625.83853197 Scalapack redistribute (631.00825s) started
T02 << 1463146630.97795701 Scalapack redistribute (636.14767s) stopped
T02 >> 1463146630.97901797 blocked summation (5036.82868s) started
T02 << 1463146632.03552389 blocked summation (5037.88519s) stopped
T02 >> 1463146632.04466701 Scalapack redistribute (636.14773s) started
T02 << 1463146632.32301497 Scalapack redistribute (636.42608s) stopped
T02 >> 1463146632.32550907 Redistribute (0.17912s) started
T02 << 1463146632.32636309 Redistribute (0.17997s) stopped
T02 >> 1463146634.16497803 Redistribute (0.17999s) started
T02 << 1463146634.16569304 Redistribute (0.18071s) stopped
T02 >> 1463146634.18400407 LCAO WFS Initialize (8718.67573s) started
T02 >> 1463146634.18408108 Density initialize from wavefunctions (1728.22171s) started
T02 >> 1463146634.18923998 Calculate density matrix (1185.63034s) started
T02 << 1463146644.11581993 Calculate density matrix (1195.55692s) stopped
T02 >> 1463146644.11589003 Construct density (159.10271s) started
T02 << 1463146645.44600010 Construct density (160.43282s) stopped
T02 >> 1463146645.46028090 Symmetrize density (0.00972s) started
T02 << 1463146645.46034503 Symmetrize density (0.00979s) stopped
T02 << 1463146648.68366003 Density initialize from wavefunctions (1742.72129s) stopped
T02 >> 1463146648.68420196 Hamiltonian (6989.43707s) started
T02 >> 1463146648.68424106 vbar (2.94157s) started
T02 << 1463146648.71154809 vbar (2.96887s) stopped
T02 >> 1463146648.71180391 XC 3D grid (3332.68498s) started
T02 >> 1463146649.18356800 van der Waals (3224.75514s) started
T02 >> 1463146649.29009700 semilocal (654.59396s) started
T02 << 1463146654.75011611 semilocal (660.05398s) stopped
T02 >> 1463146654.81911302 redistribute (320.10915s) started
T02 << 1463146655.71897697 redistribute (321.00901s) stopped
T02 >> 1463146655.71902800 libvdwxc nonlocal (2228.83597s) started
T02 << 1463146674.53613305 libvdwxc nonlocal (2247.65308s) stopped
T02 >> 1463146674.53619194 redistribute (321.00905s) started
T02 << 1463146676.17757297 redistribute (322.65043s) stopped
T02 << 1463146676.17919111 van der Waals (3251.75077s) stopped
T02 << 1463146676.59036493 XC 3D grid (3360.56354s) stopped
T02 >> 1463146676.59041595 Poisson (1212.03225s) started
T02 << 1463146686.14050794 Poisson (1221.58234s) stopped
T02 >> 1463146686.14058995 Hartree integrate/restrict (45.94001s) started
T02 << 1463146686.18192101 Hartree integrate/restrict (45.98134s) stopped
T02 >> 1463146686.18197989 Hartree integrate/restrict (45.98138s) started
T02 << 1463146686.52435994 Hartree integrate/restrict (46.32376s) stopped
T02 >> 1463146686.52444410 Atomic (1336.47591s) started
T02 >> 1463146686.52811408 XC Correction (0.00471s) started
T02 << 1463146686.52813697 XC Correction (0.00474s) stopped
T02 << 1463146699.58793902 Atomic (1349.53940s) stopped
T02 >> 1463146699.58813000 Communicate (1059.29398s) started
T02 << 1463146711.65834403 Communicate (1071.36419s) stopped
T02 << 1463146711.65837693 Hamiltonian (7052.41124s) stopped
T02 << 1463146711.65838909 LCAO WFS Initialize (8796.15011s) stopped
T02 << 1463146711.67079306 Initialization (17600.88316s) stopped
T02 >> 1463146711.69877005 SCF-cycle (79535.37876s) started
T02 >> 1463146711.69882607 LCAO eigensolver (42861.00846s) started
T02 >> 1463146711.69883895 Potential matrix (896.18819s) started
T02 << 1463146713.12612605 Potential matrix (897.61548s) stopped
T02 >> 1463146713.12619495 DistributedAtomicCorrection (499.79203s) started
T02 << 1463146713.90551996 DistributedAtomicCorrection (500.57135s) stopped
T02 >> 1463146713.90563893 Distribute overlap matrix (4484.92695s) started
T02 >> 1463146713.90566301 blocked summation (3522.92022s) started
T02 << 1463146721.62855291 blocked summation (3530.64311s) stopped
T02 >> 1463146721.63813305 Scalapack redistribute (955.99918s) started
T02 << 1463146721.92826009 Scalapack redistribute (956.28931s) stopped
T02 << 1463146721.92833400 Distribute overlap matrix (4492.94965s) stopped
T02 >> 1463146721.93280911 Blacs Orbital Layouts (35227.36756s) started
T02 >> 1463146721.94084406 General diagonalize (35031.80233s) started
T02 << 1463146779.25313091 General diagonalize (35089.11461s) stopped
T02 >> 1463146779.25317502 Redistribute coefs (3.06209s) started
T02 << 1463146779.25763512 Redistribute coefs (3.06655s) stopped
T02 >> 1463146779.25767493 Send coefs to domains (187.13809s) started
T02 << 1463146779.34700394 Send coefs to domains (187.22742s) stopped
T02 << 1463146779.34724498 Blacs Orbital Layouts (35284.78199s) stopped
T02 >> 1463146779.34727907 Calculate projections (1749.71696s) started
T02 << 1463146782.17857289 Calculate projections (1752.54825s) stopped
T02 << 1463146782.17894697 LCAO eigensolver (42931.48858s) stopped
T02 >> 1463146783.35497308 Density (9537.57690s) started
T02 >> 1463146783.35498691 Pseudo density (7878.78185s) started
T02 >> 1463146783.35733604 Calculate density matrix (7195.00836s) started
T02 << 1463146797.62706494 Calculate density matrix (7209.27809s) stopped
T02 >> 1463146797.62712193 Construct density (673.61745s) started
T02 << 1463146798.94991994 Construct density (674.94025s) stopped
T02 >> 1463146798.96627998 Symmetrize density (0.04152s) started
T02 << 1463146798.96633697 Symmetrize density (0.04157s) stopped
T02 << 1463146798.96861792 Pseudo density (7894.39549s) stopped
T02 >> 1463146798.96867609 Atomic density matrices (1452.60924s) started
T02 << 1463146801.93410397 Atomic density matrices (1455.57467s) stopped
T02 >> 1463146801.93415689 Multipole moments (6.73590s) started
T02 << 1463146801.95023704 Multipole moments (6.75198s) stopped
T02 >> 1463146801.95025992 Normalize (3.19877s) started
T02 << 1463146801.95666003 Normalize (3.20517s) stopped
T02 >> 1463146801.95670390 Mix (196.20897s) started
T02 << 1463146802.31691098 Mix (196.56918s) stopped
T02 << 1463146802.31696510 Density (9556.53889s) stopped
T02 >> 1463146802.31699204 Hamiltonian (26368.85409s) started
T02 >> 1463146802.31700706 vbar (12.12859s) started
T02 << 1463146802.33691406 vbar (12.14850s) stopped
T02 >> 1463146802.33706498 XC 3D grid (13977.52230s) started
T02 >> 1463146802.80406094 van der Waals (13523.00893s) started
T02 >> 1463146802.90944910 semilocal (2720.15852s) started
T02 << 1463146808.22310305 semilocal (2725.47217s) stopped
T02 >> 1463146808.29707909 redistribute (1380.55088s) started
T02 << 1463146809.36152911 redistribute (1381.61533s) stopped
T02 >> 1463146809.36164808 libvdwxc nonlocal (9333.27078s) started
T02 << 1463146827.93303609 libvdwxc nonlocal (9351.84217s) stopped
T02 >> 1463146827.93308496 redistribute (1381.61536s) started
T02 << 1463146829.81003499 redistribute (1383.49231s) stopped
T02 << 1463146829.81187201 van der Waals (13550.01675s) stopped
T02 << 1463146830.22060990 XC 3D grid (14005.40584s) stopped
T02 >> 1463146830.22066998 Poisson (2510.72727s) started
T02 << 1463146836.15049410 Poisson (2516.65710s) stopped
T02 >> 1463146836.15058899 Hartree integrate/restrict (191.86503s) started
T02 << 1463146836.18782997 Hartree integrate/restrict (191.90227s) stopped
T02 >> 1463146836.18788600 Hartree integrate/restrict (191.90231s) started
T02 << 1463146836.53390288 Hartree integrate/restrict (192.24832s) stopped
T02 >> 1463146836.53398299 Atomic (5330.15580s) started
T02 >> 1463146836.53691292 XC Correction (0.01873s) started
T02 << 1463146836.53693509 XC Correction (0.01875s) stopped
T02 << 1463146849.62086701 Atomic (5343.24268s) stopped
T02 >> 1463146849.62100101 Communicate (4346.30610s) started
T02 << 1463146861.64501810 Communicate (4358.33011s) stopped
T02 << 1463146861.64505601 Hamiltonian (26428.18215s) stopped
T02 >> 1463146861.64508104 LCAO eigensolver (42931.48860s) started
T02 >> 1463146861.64509392 Potential matrix (897.61552s) started
T02 << 1463146863.06029391 Potential matrix (899.03072s) stopped
T02 >> 1463146863.06038094 DistributedAtomicCorrection (500.57139s) started
T02 << 1463146863.82403994 DistributedAtomicCorrection (501.33505s) stopped
T02 >> 1463146863.82415104 Distribute overlap matrix (4492.94966s) started
T02 >> 1463146863.82417488 blocked summation (3530.64314s) started
T02 << 1463146871.47558308 blocked summation (3538.29455s) stopped
T02 >> 1463146871.48505092 Scalapack redistribute (956.28936s) started
T02 << 1463146871.78111410 Scalapack redistribute (956.58542s) stopped
T02 << 1463146871.78120589 Distribute overlap matrix (4500.90672s) stopped
T02 >> 1463146871.78561401 Blacs Orbital Layouts (35284.78201s) started
T02 >> 1463146871.79339790 General diagonalize (35089.11465s) started
T02 << 1463146926.86079907 General diagonalize (35144.18205s) stopped
T02 >> 1463146926.86085010 Redistribute coefs (3.06658s) started
T02 << 1463146926.86639309 Redistribute coefs (3.07212s) stopped
T02 >> 1463146926.86644292 Send coefs to domains (187.22746s) started
T02 << 1463146926.98399496 Send coefs to domains (187.34501s) stopped
T02 << 1463146926.98429298 Blacs Orbital Layouts (35339.98069s) stopped
T02 >> 1463146926.98433709 Calculate projections (1752.54834s) started
T02 << 1463146929.80344200 Calculate projections (1755.36744s) stopped
T02 << 1463146929.80390000 LCAO eigensolver (42999.64742s) stopped
T02 >> 1463146930.99187994 Density (9556.53891s) started
T02 >> 1463146930.99189711 Pseudo density (7894.39553s) started
T02 >> 1463146930.99401093 Calculate density matrix (7209.27814s) started
T02 << 1463146945.28044200 Calculate density matrix (7223.56458s) stopped
T02 >> 1463146945.28053808 Construct density (674.94030s) started
T02 << 1463146946.60374999 Construct density (676.26351s) stopped
T02 >> 1463146946.61803293 Symmetrize density (0.04159s) started
T02 << 1463146946.61810207 Symmetrize density (0.04166s) stopped
T02 << 1463146946.62009192 Pseudo density (7910.02373s) stopped
T02 >> 1463146946.62016010 Atomic density matrices (1455.57470s) started
T02 << 1463146949.53797102 Atomic density matrices (1458.49251s) stopped
T02 >> 1463146949.53802705 Multipole moments (6.75200s) started
T02 << 1463146949.55455899 Multipole moments (6.76853s) stopped
T02 >> 1463146949.55458307 Normalize (3.20520s) started
T02 << 1463146949.56062889 Normalize (3.21125s) stopped
T02 >> 1463146949.56075001 Mix (196.56923s) started
T02 << 1463146949.91738391 Mix (196.92587s) stopped
T02 << 1463146949.91744304 Density (9575.46447s) stopped
T02 >> 1463146949.91746998 Hamiltonian (26428.18217s) started
T02 >> 1463146949.91748500 vbar (12.14858s) started
T02 << 1463146949.94145203 vbar (12.17255s) stopped
T02 >> 1463146949.94156909 XC 3D grid (14005.40589s) started
T02 >> 1463146950.41355705 van der Waals (13550.01684s) started
T02 >> 1463146950.51958704 semilocal (2725.47227s) started
T02 << 1463146955.96173096 semilocal (2730.91441s) stopped
T02 >> 1463146956.03036690 redistribute (1383.49235s) started
T02 << 1463146956.99835491 redistribute (1384.46034s) stopped
T02 >> 1463146956.99852395 libvdwxc nonlocal (9351.84221s) started
T02 << 1463146975.89333391 libvdwxc nonlocal (9370.73702s) stopped
T02 >> 1463146975.89340591 redistribute (1384.46038s) started
T02 << 1463146977.46823001 redistribute (1386.03520s) stopped
T02 << 1463146977.46990705 van der Waals (13577.07319s) stopped
T02 << 1463146977.88389707 XC 3D grid (14033.34822s) stopped
T02 >> 1463146977.88395190 Poisson (2516.65717s) started
T02 << 1463146983.81112289 Poisson (2522.58434s) stopped
T02 >> 1463146983.81124401 Hartree integrate/restrict (192.24836s) started
T02 << 1463146983.86100888 Hartree integrate/restrict (192.29813s) stopped
T02 >> 1463146983.86110401 Hartree integrate/restrict (192.29819s) started
T02 << 1463146984.22412992 Hartree integrate/restrict (192.66122s) stopped
T02 >> 1463146984.22421503 Atomic (5343.24270s) started
T02 >> 1463146984.22780395 XC Correction (0.01877s) started
T02 << 1463146984.22783709 XC Correction (0.01880s) stopped
T02 << 1463146997.34338999 Atomic (5356.36188s) stopped
T02 >> 1463146997.34353399 Communicate (4358.33014s) started
T02 << 1463147009.50836706 Communicate (4370.49497s) stopped
T02 << 1463147009.50840998 Hamiltonian (26487.77311s) stopped
T02 >> 1463147009.50843692 LCAO eigensolver (42999.64744s) started
T02 >> 1463147009.50845098 Potential matrix (899.03077s) started
T02 << 1463147010.93641305 Potential matrix (900.45873s) stopped
T02 >> 1463147010.93651390 DistributedAtomicCorrection (501.33508s) started
T02 << 1463147011.72801805 DistributedAtomicCorrection (502.12659s) stopped
T02 >> 1463147011.72816706 Distribute overlap matrix (4500.90673s) started
T02 >> 1463147011.72819304 blocked summation (3538.29458s) started
T02 << 1463147019.38341904 blocked summation (3545.94981s) stopped
T02 >> 1463147019.39299703 Scalapack redistribute (956.58548s) started
T02 << 1463147019.69319010 Scalapack redistribute (956.88567s) stopped
T02 << 1463147019.69329190 Distribute overlap matrix (4508.87185s) stopped
T02 >> 1463147019.69796991 Blacs Orbital Layouts (35339.98071s) started
T02 >> 1463147019.70576596 General diagonalize (35144.18209s) started
T02 << 1463147076.45568204 General diagonalize (35200.93201s) stopped
T02 >> 1463147076.45573401 Redistribute coefs (3.07216s) started
T02 << 1463147076.46101904 Redistribute coefs (3.07744s) stopped
T02 >> 1463147076.46108890 Send coefs to domains (187.34507s) started
T02 << 1463147076.78133106 Send coefs to domains (187.66532s) stopped
T02 << 1463147076.78157306 Blacs Orbital Layouts (35397.06431s) stopped
T02 >> 1463147076.78161812 Calculate projections (1755.36750s) started
T02 << 1463147079.60040092 Calculate projections (1758.18628s) stopped
T02 << 1463147079.60077500 LCAO eigensolver (43069.73978s) stopped
T02 >> 1463147080.80807304 Density (9575.46448s) started
T02 >> 1463147080.80808902 Pseudo density (7910.02378s) started
T02 >> 1463147080.81001902 Calculate density matrix (7223.56465s) started
T02 << 1463147095.05662298 Calculate density matrix (7237.81125s) stopped
T02 >> 1463147095.05668998 Construct density (676.26357s) started
T02 << 1463147096.38559008 Construct density (677.59247s) stopped
T02 >> 1463147096.40007401 Symmetrize density (0.04168s) started
T02 << 1463147096.40014195 Symmetrize density (0.04175s) stopped
T02 << 1463147096.40213299 Pseudo density (7925.61782s) stopped
T02 >> 1463147096.40219998 Atomic density matrices (1458.49254s) started
T02 << 1463147099.33799291 Atomic density matrices (1461.42833s) stopped
T02 >> 1463147099.33805108 Multipole moments (6.76855s) started
T02 << 1463147099.35419798 Multipole moments (6.78469s) stopped
T02 >> 1463147099.35422301 Normalize (3.21134s) started
T02 << 1463147099.35994697 Normalize (3.21706s) stopped
T02 >> 1463147099.36002207 Mix (196.92592s) started
T02 << 1463147099.79125595 Mix (197.35716s) stopped
T02 << 1463147099.79131389 Density (9594.44772s) stopped
T02 >> 1463147099.79134297 Hamiltonian (26487.77312s) started
T02 >> 1463147099.79135799 vbar (12.17262s) started
T02 << 1463147099.81736302 vbar (12.19862s) stopped
T02 >> 1463147099.81749201 XC 3D grid (14033.34826s) started
T02 >> 1463147100.24689388 van der Waals (13577.07327s) started
T02 >> 1463147100.35136390 semilocal (2730.91449s) started
T02 << 1463147105.77685905 semilocal (2736.33998s) stopped
T02 >> 1463147105.84702396 redistribute (1386.03532s) started
T02 << 1463147106.78619695 redistribute (1386.97449s) stopped
T02 >> 1463147106.78636503 libvdwxc nonlocal (9370.73706s) started
T02 << 1463147125.99958897 libvdwxc nonlocal (9389.95029s) stopped
T02 >> 1463147125.99968910 redistribute (1386.97453s) started
T02 << 1463147127.65561604 redistribute (1388.63046s) stopped
T02 << 1463147127.65723705 van der Waals (13604.48362s) stopped
T02 << 1463147128.07228899 XC 3D grid (14061.60306s) stopped
T02 >> 1463147128.07233405 Poisson (2522.58444s) started
T02 << 1463147133.99929690 Poisson (2528.51140s) stopped
T02 >> 1463147133.99937701 Hartree integrate/restrict (192.66126s) started
T02 << 1463147134.04551911 Hartree integrate/restrict (192.70740s) stopped
T02 >> 1463147134.04557610 Hartree integrate/restrict (192.70744s) started
T02 << 1463147134.37536597 Hartree integrate/restrict (193.03723s) stopped
T02 >> 1463147134.37545204 Atomic (5356.36190s) started
T02 >> 1463147134.37906289 XC Correction (0.01881s) started
T02 << 1463147134.37909508 XC Correction (0.01885s) stopped
T02 << 1463147147.49039197 Atomic (5369.47684s) stopped
T02 >> 1463147147.49054503 Communicate (4370.49500s) started
T02 << 1463147159.54883409 Communicate (4382.55329s) stopped
T02 << 1463147159.54887390 Hamiltonian (26547.53065s) stopped
T02 >> 1463147159.54890108 LCAO eigensolver (43069.73980s) started
T02 >> 1463147159.54891491 Potential matrix (900.45879s) started
T02 << 1463147160.97290707 Potential matrix (901.88278s) stopped
T02 >> 1463147160.97300601 DistributedAtomicCorrection (502.12663s) started
T02 << 1463147161.78623009 DistributedAtomicCorrection (502.93985s) stopped
T02 >> 1463147161.78637600 Distribute overlap matrix (4508.87187s) started
T02 >> 1463147161.78640199 blocked summation (3545.94985s) started
T02 << 1463147169.45254993 blocked summation (3553.61600s) stopped
T02 >> 1463147169.46217895 Scalapack redistribute (956.88573s) started
T02 << 1463147169.74374008 Scalapack redistribute (957.16729s) stopped
T02 << 1463147169.74386191 Distribute overlap matrix (4516.82935s) stopped
T02 >> 1463147169.74788690 Blacs Orbital Layouts (35397.06433s) started
T02 >> 1463147169.75576091 General diagonalize (35200.93205s) started
T02 << 1463147228.30769610 General diagonalize (35259.48398s) stopped
T02 >> 1463147228.30774593 Redistribute coefs (3.07750s) started
T02 << 1463147228.31281400 Redistribute coefs (3.08257s) stopped
T02 >> 1463147228.31286502 Send coefs to domains (187.66536s) started
T02 << 1463147228.46634102 Send coefs to domains (187.81884s) stopped
T02 << 1463147228.46668196 Blacs Orbital Layouts (35455.78313s) stopped
T02 >> 1463147228.46673203 Calculate projections (1758.18634s) started
T02 << 1463147231.28477097 Calculate projections (1761.00438s) stopped
T02 << 1463147231.28514099 LCAO eigensolver (43141.47604s) stopped
T02 >> 1463147232.48311210 Density (9594.44774s) started
T02 >> 1463147232.48312807 Pseudo density (7925.61788s) started
T02 >> 1463147232.48497295 Calculate density matrix (7237.81131s) started
T02 << 1463147247.09583402 Calculate density matrix (7252.42217s) stopped
T02 >> 1463147247.09594893 Construct density (677.59253s) started
T02 << 1463147248.41955495 Construct density (678.91614s) stopped
T02 >> 1463147248.43399811 Symmetrize density (0.04177s) started
T02 << 1463147248.43406606 Symmetrize density (0.04183s) stopped
T02 << 1463147248.43604994 Pseudo density (7941.57080s) stopped
T02 >> 1463147248.43611789 Atomic density matrices (1461.42836s) started
T02 << 1463147251.34020495 Atomic density matrices (1464.33245s) stopped
T02 >> 1463147251.34026098 Multipole moments (6.78471s) started
T02 << 1463147251.35795212 Multipole moments (6.80240s) stopped
T02 >> 1463147251.35797691 Normalize (3.21712s) started
T02 << 1463147251.36386395 Normalize (3.22300s) stopped
T02 >> 1463147251.36395407 Mix (197.35721s) started
T02 << 1463147251.74926901 Mix (197.74253s) stopped
T02 << 1463147251.74931502 Density (9613.71394s) stopped
T02 >> 1463147251.74934101 Hamiltonian (26547.53066s) started
T02 >> 1463147251.74935603 vbar (12.19870s) started
T02 << 1463147251.76878595 vbar (12.21813s) stopped
T02 >> 1463147251.76884604 XC 3D grid (14061.60309s) started
T02 >> 1463147252.27869511 van der Waals (13604.48367s) started
T02 >> 1463147252.38310099 semilocal (2736.34005s) started
T02 << 1463147257.82934594 semilocal (2741.78629s) stopped
T02 >> 1463147257.90105391 redistribute (1388.63052s) started
T02 << 1463147258.85447693 redistribute (1389.58394s) stopped
T02 >> 1463147258.85464597 libvdwxc nonlocal (9389.95035s) started
T02 << 1463147277.64117908 libvdwxc nonlocal (9408.73688s) stopped
T02 >> 1463147277.64124489 redistribute (1389.58398s) started
T02 << 1463147279.21238399 redistribute (1391.15512s) stopped
T02 << 1463147279.21422100 van der Waals (13631.41919s) stopped
T02 << 1463147279.62697601 XC 3D grid (14089.46122s) stopped
T02 >> 1463147279.62702799 Poisson (2528.51146s) started
T02 << 1463147284.05825305 Poisson (2532.94268s) stopped
T02 >> 1463147284.05832911 Hartree integrate/restrict (193.03726s) started
T02 << 1463147284.10459089 Hartree integrate/restrict (193.08353s) stopped
T02 >> 1463147284.10463691 Hartree integrate/restrict (193.08356s) started
T02 << 1463147284.42601991 Hartree integrate/restrict (193.40494s) stopped
T02 >> 1463147284.42610502 Atomic (5369.47687s) started
T02 >> 1463147284.42964101 XC Correction (0.01886s) started
T02 << 1463147284.42967391 XC Correction (0.01889s) stopped
T02 << 1463147297.28906202 Atomic (5382.33983s) stopped
T02 >> 1463147297.28921199 Communicate (4382.55332s) started
T02 << 1463147309.07463193 Communicate (4394.33874s) stopped
T02 << 1463147309.07467890 Hamiltonian (26604.85600s) stopped
T02 >> 1463147309.07470608 LCAO eigensolver (43141.47606s) started
T02 >> 1463147309.07471991 Potential matrix (901.88284s) started
T02 << 1463147310.49349499 Potential matrix (903.30161s) stopped
T02 >> 1463147310.49359608 DistributedAtomicCorrection (502.93989s) started
T02 << 1463147311.28372598 DistributedAtomicCorrection (503.73002s) stopped
T02 >> 1463147311.28386998 Distribute overlap matrix (4516.82937s) started
T02 >> 1463147311.28389597 blocked summation (3553.61603s) started
T02 << 1463147318.94045806 blocked summation (3561.27260s) stopped
T02 >> 1463147318.95040011 Scalapack redistribute (957.16736s) started
T02 << 1463147319.23909593 Scalapack redistribute (957.45606s) stopped
T02 << 1463147319.23921990 Distribute overlap matrix (4524.78472s) stopped
T02 >> 1463147319.24344110 Blacs Orbital Layouts (35455.78315s) started
T02 >> 1463147319.25115490 General diagonalize (35259.48402s) started
T02 << 1463147377.74002600 General diagonalize (35317.97289s) stopped
T02 >> 1463147377.74007106 Redistribute coefs (3.08261s) started
T02 << 1463147377.74507999 Redistribute coefs (3.08762s) stopped
T02 >> 1463147377.74511790 Send coefs to domains (187.81893s) started
T02 << 1463147378.23242307 Send coefs to domains (188.30623s) stopped
T02 << 1463147378.23274493 Blacs Orbital Layouts (35514.77245s) stopped
T02 >> 1463147378.23278499 Calculate projections (1761.00445s) started
T02 << 1463147381.06650090 Calculate projections (1763.83816s) stopped
T02 << 1463147381.06691194 LCAO eigensolver (43213.46826s) stopped
T02 << 1463147382.25898194 SCF-cycle (80205.93897s) stopped
T02 >> 1463147386.65423107 Force calculation (10416.19085s) started
T02 >> 1463147386.65426707 LCAO forces (8398.02854s) started
T02 >> 1463147386.65469289 Initial (0.00274s) started
T02 << 1463147386.65470409 Initial (0.00275s) stopped
T02 >> 1463147386.66196609 Get density matrix (4479.39014s) started
T02 << 1463147395.84936595 Get density matrix (4488.57754s) stopped
T02 >> 1463147395.84942889 Potential (1167.12789s) started
T02 << 1463147405.42700195 Potential (1176.70546s) stopped
T02 >> 1463147405.42705798 Get density matrix (4488.57759s) started
T02 << 1463147433.65707111 Get density matrix (4516.80760s) stopped
T02 >> 1463147433.65715504 Prepare TCI loop (331.67643s) started
T02 >> 1463147433.65777898 Get neighbors (262.38139s) started
T02 << 1463147435.70053911 Get neighbors (264.42415s) stopped
T02 >> 1463147435.70140004 broadcast dH (69.15407s) started
T02 << 1463147436.76883602 broadcast dH (70.22151s) stopped
T02 << 1463147436.76887798 Prepare TCI loop (334.78815s) stopped
T02 >> 1463147436.76889801 Not so complicated loop (776.48276s) started
T02 << 1463147443.14143705 Not so complicated loop (782.85530s) stopped
T02 >> 1463147443.26680708 Complicated loop (1624.65715s) started
T02 << 1463147456.62512302 Complicated loop (1638.01547s) stopped
T02 >> 1463147456.64144897 Wait for sum (0.01316s) started
T02 << 1463147456.64154410 Wait for sum (0.01325s) stopped
T02 << 1463147456.64155889 LCAO forces (8468.01583s) stopped
T02 << 1463147474.10887504 Force calculation (10503.64549s) stopped
T02 >> 1463147474.12739301 Initialization (17600.88318s) started
T02 << 1463147474.12765694 Initialization (17600.88344s) stopped
T02 >> 1463147474.12792611 Initialization (17600.88346s) started
T02 << 1463147474.12808204 Initialization (17600.88362s) stopped
T02 >> 1463147474.12823606 Initialization (17600.88363s) started
T02 << 1463147474.12839103 Initialization (17600.88379s) stopped
T02 >> 1463147494.52807403 Initialization (17600.88381s) started
T02 >> 1463147494.60812902 Basic WFS set positions (17.55194s) started
T02 >> 1463147494.60815310 Redistribute (0.05127s) started
T02 << 1463147494.60828996 Redistribute (0.05140s) stopped
T02 << 1463147494.78333402 Basic WFS set positions (17.72714s) stopped
T02 >> 1463147494.78338408 Basis functions set positions (275.57573s) started
T02 << 1463147497.19396496 Basis functions set positions (277.98631s) stopped
T02 >> 1463147497.19845891 TCI: Calculate S, T, P (2593.46818s) started
T02 << 1463147520.45800710 TCI: Calculate S, T, P (2616.72773s) stopped
T02 >> 1463147520.45812201 blocked summation (5037.88523s) started
T02 << 1463147572.87079310 blocked summation (5090.29790s) stopped
T02 >> 1463147572.87922812 Scalapack redistribute (636.42613s) started
T02 << 1463147578.62556505 Scalapack redistribute (642.17247s) stopped
T02 >> 1463147578.62662411 blocked summation (5090.29794s) started
T02 << 1463147579.55720305 blocked summation (5091.22852s) stopped
T02 >> 1463147579.56655002 Scalapack redistribute (642.17253s) started
T02 << 1463147579.95585489 Scalapack redistribute (642.56184s) stopped
T02 >> 1463147579.95807791 Redistribute (0.18073s) started
T02 << 1463147579.95886707 Redistribute (0.18152s) stopped
T02 >> 1463147581.88894701 Redistribute (0.18153s) started
T02 << 1463147581.88966894 Redistribute (0.18225s) stopped
T02 >> 1463147581.91051292 LCAO WFS Initialize (8796.15013s) started
T02 >> 1463147581.91058707 Density initialize from wavefunctions (1742.72136s) started
T02 >> 1463147581.91520095 Calculate density matrix (1195.55696s) started
T02 << 1463147591.75313091 Calculate density matrix (1205.39489s) stopped
T02 >> 1463147591.75319195 Construct density (160.43287s) started
T02 << 1463147593.07705688 Construct density (161.75673s) stopped
T02 >> 1463147593.09131789 Symmetrize density (0.00980s) started
T02 << 1463147593.09138894 Symmetrize density (0.00987s) stopped
T02 << 1463147596.42315102 Density initialize from wavefunctions (1757.23393s) stopped
T02 >> 1463147596.42344308 Hamiltonian (7052.41126s) started
T02 >> 1463147596.42346096 vbar (2.96893s) started
T02 << 1463147596.44132996 vbar (2.98680s) stopped
T02 >> 1463147596.44140291 XC 3D grid (3360.56358s) started
T02 >> 1463147597.10215092 van der Waals (3251.75083s) started
T02 >> 1463147597.20861411 semilocal (660.05405s) started
T02 << 1463147602.61549306 semilocal (665.46093s) stopped
T02 >> 1463147602.68248296 redistribute (322.65052s) started
T02 << 1463147603.59393406 redistribute (323.56197s) stopped
T02 >> 1463147603.59398603 libvdwxc nonlocal (2247.65312s) started
T02 << 1463147622.12952495 libvdwxc nonlocal (2266.18866s) stopped
T02 >> 1463147622.12958407 redistribute (323.56201s) started
T02 << 1463147623.74127197 redistribute (325.17369s) stopped
T02 << 1463147623.74315000 van der Waals (3278.39183s) stopped
T02 << 1463147624.15711594 XC 3D grid (3388.27929s) stopped
T02 >> 1463147624.15717006 Poisson (1221.58240s) started
T02 << 1463147633.73826194 Poisson (1231.16349s) stopped
T02 >> 1463147633.73836493 Hartree integrate/restrict (46.32380s) started
T02 << 1463147633.77998304 Hartree integrate/restrict (46.36542s) stopped
T02 >> 1463147633.78003693 Hartree integrate/restrict (46.36545s) started
T02 << 1463147634.13096690 Hartree integrate/restrict (46.71638s) stopped
T02 >> 1463147634.13105702 Atomic (1349.53943s) started
T02 >> 1463147634.13640499 XC Correction (0.00475s) started
T02 << 1463147634.13643408 XC Correction (0.00478s) stopped
T02 << 1463147647.16248894 Atomic (1362.57086s) stopped
T02 >> 1463147647.16275096 Communicate (1071.36421s) started
T02 << 1463147659.58809900 Communicate (1083.78956s) stopped
T02 << 1463147659.58814001 Hamiltonian (7115.57595s) stopped
T02 << 1463147659.58815503 LCAO WFS Initialize (8873.82777s) stopped
T02 << 1463147659.60151196 Initialization (17765.95724s) stopped
T02 >> 1463147659.63175297 SCF-cycle (80205.93899s) started
T02 >> 1463147659.63181591 LCAO eigensolver (43213.46828s) started
T02 >> 1463147659.63182998 Potential matrix (903.30167s) started
T02 << 1463147661.05603004 Potential matrix (904.72587s) stopped
T02 >> 1463147661.05615211 DistributedAtomicCorrection (503.73007s) started
T02 << 1463147661.85218096 DistributedAtomicCorrection (504.52610s) stopped
T02 >> 1463147661.85223389 Distribute overlap matrix (4524.78473s) started
T02 >> 1463147661.85235000 blocked summation (3561.27263s) started
T02 << 1463147668.73528004 blocked summation (3568.15557s) stopped
T02 >> 1463147668.74497509 Scalapack redistribute (957.45613s) started
T02 << 1463147669.36238790 Scalapack redistribute (958.07354s) stopped
T02 << 1463147669.36247802 Distribute overlap matrix (4532.29497s) stopped
T02 >> 1463147669.36681199 Blacs Orbital Layouts (35514.77247s) started
T02 >> 1463147669.37515903 General diagonalize (35317.97293s) started
T02 << 1463147727.63835597 General diagonalize (35376.23613s) stopped
T02 >> 1463147727.63840795 Redistribute coefs (3.08765s) started
T02 << 1463147727.64321399 Redistribute coefs (3.09245s) stopped
T02 >> 1463147727.64328599 Send coefs to domains (188.30629s) started
T02 << 1463147728.23131394 Send coefs to domains (188.89432s) stopped
T02 << 1463147728.23182106 Blacs Orbital Layouts (35573.63748s) stopped
T02 >> 1463147728.23185205 Calculate projections (1763.83821s) started
T02 << 1463147731.05525303 Calculate projections (1766.66161s) stopped
T02 << 1463147731.05562210 LCAO eigensolver (43284.89209s) stopped
T02 >> 1463147732.23849702 Density (9613.71395s) started
T02 >> 1463147732.23851395 Pseudo density (7941.57085s) started
T02 >> 1463147732.24075508 Calculate density matrix (7252.42225s) started
T02 << 1463147746.36858606 Calculate density matrix (7266.55008s) stopped
T02 >> 1463147746.36867404 Construct density (678.91620s) started
T02 << 1463147747.69461012 Construct density (680.24213s) stopped
T02 >> 1463147747.70899296 Symmetrize density (0.04185s) started
T02 << 1463147747.70905995 Symmetrize density (0.04192s) stopped
T02 << 1463147747.71092391 Pseudo density (7957.04326s) stopped
T02 >> 1463147747.71099091 Atomic density matrices (1464.33248s) started
T02 << 1463147750.63621092 Atomic density matrices (1467.25770s) stopped
T02 >> 1463147750.63626695 Multipole moments (6.80242s) started
T02 << 1463147750.65277410 Multipole moments (6.81893s) stopped
T02 >> 1463147750.65280008 Normalize (3.22307s) started
T02 << 1463147750.65864396 Normalize (3.22892s) stopped
T02 >> 1463147750.65869308 Mix (197.74257s) started
T02 << 1463147751.15006304 Mix (198.23394s) stopped
T02 << 1463147751.15012288 Density (9632.62558s) stopped
T02 >> 1463147751.15015197 Hamiltonian (26604.85601s) started
T02 >> 1463147751.15016699 vbar (12.21816s) started
T02 << 1463147751.18851900 vbar (12.25651s) stopped
T02 >> 1463147751.18864107 XC 3D grid (14089.46126s) started
T02 >> 1463147751.67127609 van der Waals (13631.41929s) started
T02 >> 1463147751.77703500 semilocal (2741.78638s) started
T02 << 1463147757.13017607 semilocal (2747.13952s) stopped
T02 >> 1463147757.19946408 redistribute (1391.15521s) started
T02 << 1463147758.20750499 redistribute (1392.16325s) stopped
T02 >> 1463147758.20763111 libvdwxc nonlocal (9408.73692s) started
T02 << 1463147776.45392799 libvdwxc nonlocal (9426.98322s) stopped
T02 >> 1463147776.45399308 redistribute (1392.16328s) started
T02 << 1463147778.43927002 redistribute (1394.14856s) stopped
T02 << 1463147778.44086409 van der Waals (13658.18888s) stopped
T02 << 1463147778.86162591 XC 3D grid (14117.13425s) stopped
T02 >> 1463147778.86166596 Poisson (2532.94274s) started
T02 << 1463147784.67373991 Poisson (2538.75481s) stopped
T02 >> 1463147784.67379808 Hartree integrate/restrict (193.40498s) started
T02 << 1463147784.71079898 Hartree integrate/restrict (193.44198s) stopped
T02 >> 1463147784.71091604 Hartree integrate/restrict (193.44206s) started
T02 << 1463147785.04722595 Hartree integrate/restrict (193.77837s) stopped
T02 >> 1463147785.04730892 Atomic (5382.33986s) started
T02 >> 1463147785.05017400 XC Correction (0.01891s) started
T02 << 1463147785.05018806 XC Correction (0.01892s) stopped
T02 << 1463147798.12852597 Atomic (5395.42108s) stopped
T02 >> 1463147798.12864089 Communicate (4394.33877s) started
T02 << 1463147810.67587090 Communicate (4406.88600s) stopped
T02 << 1463147810.67589688 Hamiltonian (26664.38176s) stopped
T02 >> 1463147810.67591906 LCAO eigensolver (43284.89211s) started
T02 >> 1463147810.67593098 Potential matrix (904.72596s) started
T02 << 1463147812.10312605 Potential matrix (906.15315s) stopped
T02 >> 1463147812.10319495 DistributedAtomicCorrection (504.52614s) started
T02 << 1463147812.88871789 DistributedAtomicCorrection (505.31166s) stopped
T02 >> 1463147812.88883305 Distribute overlap matrix (4532.29499s) started
T02 >> 1463147812.88885593 blocked summation (3568.15560s) started
T02 << 1463147819.74127603 blocked summation (3575.00802s) stopped
T02 >> 1463147819.75025702 Scalapack redistribute (958.07361s) started
T02 << 1463147820.40449309 Scalapack redistribute (958.72785s) stopped
T02 << 1463147820.40458298 Distribute overlap matrix (4539.81074s) stopped
T02 >> 1463147820.40885401 Blacs Orbital Layouts (35573.63750s) started
T02 >> 1463147820.41722298 General diagonalize (35376.23617s) started
T02 << 1463147876.49785304 General diagonalize (35432.31680s) stopped
T02 >> 1463147876.49789596 Redistribute coefs (3.09251s) started
T02 << 1463147876.50219893 Redistribute coefs (3.09681s) stopped
T02 >> 1463147876.50226903 Send coefs to domains (188.89439s) started
T02 << 1463147877.05414510 Send coefs to domains (189.44626s) stopped
T02 << 1463147877.05454993 Blacs Orbital Layouts (35630.28320s) stopped
T02 >> 1463147877.05458903 Calculate projections (1766.66167s) started
T02 << 1463147879.88037705 Calculate projections (1769.48746s) stopped
T02 << 1463147879.88074994 LCAO eigensolver (43354.09694s) stopped
T02 >> 1463147881.06380796 Density (9632.62559s) started
T02 >> 1463147881.06382298 Pseudo density (7957.04332s) started
T02 >> 1463147881.06689095 Calculate density matrix (7266.55015s) started
T02 << 1463147895.27101803 Calculate density matrix (7280.75427s) stopped
T02 >> 1463147895.27107096 Construct density (680.24220s) started
T02 << 1463147896.59668994 Construct density (681.56782s) stopped
T02 >> 1463147896.61304688 Symmetrize density (0.04194s) started
T02 << 1463147896.61310291 Symmetrize density (0.04199s) stopped
T02 << 1463147896.61538601 Pseudo density (7972.59488s) stopped
T02 >> 1463147896.61544204 Atomic density matrices (1467.25773s) started
T02 << 1463147899.57211995 Atomic density matrices (1470.21440s) stopped
T02 >> 1463147899.57217002 Multipole moments (6.81894s) started
T02 << 1463147899.58863807 Multipole moments (6.83541s) stopped
T02 >> 1463147899.58866191 Normalize (3.22895s) started
T02 << 1463147899.59588599 Normalize (3.23618s) stopped
T02 >> 1463147899.59594107 Mix (198.23400s) started
T02 << 1463147899.96293306 Mix (198.60099s) stopped
T02 << 1463147899.96298504 Density (9651.52477s) stopped
T02 >> 1463147899.96301198 Hamiltonian (26664.38177s) started
T02 >> 1463147899.96302605 vbar (12.25658s) started
T02 << 1463147899.98884010 vbar (12.28239s) stopped
T02 >> 1463147899.98901391 XC 3D grid (14117.13428s) started
T02 >> 1463147900.44522309 van der Waals (13658.18898s) started
T02 >> 1463147900.55229497 semilocal (2747.13960s) started
T02 << 1463147905.86138391 semilocal (2752.44869s) stopped
T02 >> 1463147905.92951703 redistribute (1394.14860s) started
T02 << 1463147907.05201507 redistribute (1395.27110s) stopped
T02 >> 1463147907.05213404 libvdwxc nonlocal (9426.98326s) started
T02 << 1463147925.90192509 libvdwxc nonlocal (9445.83306s) stopped
T02 >> 1463147925.90199590 redistribute (1395.27113s) started
T02 << 1463147927.82961988 redistribute (1397.19875s) stopped
T02 << 1463147927.83192801 van der Waals (13685.57568s) stopped
T02 << 1463147928.24663711 XC 3D grid (14145.39190s) stopped
T02 >> 1463147928.24667907 Poisson (2538.75485s) started
T02 << 1463147934.28205109 Poisson (2544.79023s) stopped
T02 >> 1463147934.28212190 Hartree integrate/restrict (193.77840s) started
T02 << 1463147934.33327603 Hartree integrate/restrict (193.82956s) stopped
T02 >> 1463147934.33333492 Hartree integrate/restrict (193.82959s) started
T02 << 1463147934.68682289 Hartree integrate/restrict (194.18308s) stopped
T02 >> 1463147934.68692994 Atomic (5395.42110s) started
T02 >> 1463147934.69062996 XC Correction (0.01893s) started
T02 << 1463147934.69066691 XC Correction (0.01897s) stopped
T02 << 1463147947.75461102 Atomic (5408.48878s) stopped
T02 >> 1463147947.75476408 Communicate (4406.88602s) started
T02 << 1463147960.36676002 Communicate (4419.49801s) stopped
T02 << 1463147960.36679101 Hamiltonian (26724.78555s) stopped
T02 >> 1463147960.36681509 LCAO eigensolver (43354.09696s) started
T02 >> 1463147960.36682796 Potential matrix (906.15319s) started
T02 << 1463147961.78883505 Potential matrix (907.57520s) stopped
T02 >> 1463147961.78892303 DistributedAtomicCorrection (505.31170s) started
T02 << 1463147962.57203698 DistributedAtomicCorrection (506.09481s) stopped
T02 >> 1463147962.57217789 Distribute overlap matrix (4539.81075s) started
T02 >> 1463147962.57220411 blocked summation (3575.00806s) started
T02 << 1463147969.50762606 blocked summation (3581.94348s) stopped
T02 >> 1463147969.51744699 Scalapack redistribute (958.72790s) started
T02 << 1463147970.01575303 Scalapack redistribute (959.22621s) stopped
T02 << 1463147970.01586103 Distribute overlap matrix (4547.25443s) stopped
T02 >> 1463147970.02054191 Blacs Orbital Layouts (35630.28322s) started
T02 >> 1463147970.02879500 General diagonalize (35432.31683s) started
T02 << 1463148028.06340504 General diagonalize (35490.35144s) stopped
T02 >> 1463148028.06345892 Redistribute coefs (3.09687s) started
T02 << 1463148028.06847811 Redistribute coefs (3.10189s) stopped
T02 >> 1463148028.06854510 Send coefs to domains (189.44630s) started
T02 << 1463148028.17185497 Send coefs to domains (189.54961s) stopped
T02 << 1463148028.17222691 Blacs Orbital Layouts (35688.43490s) stopped
T02 >> 1463148028.17227292 Calculate projections (1769.48751s) started
T02 << 1463148030.99484396 Calculate projections (1772.31008s) stopped
T02 << 1463148030.99521804 LCAO eigensolver (43424.72536s) stopped
T02 >> 1463148032.19015098 Density (9651.52478s) started
T02 >> 1463148032.19016695 Pseudo density (7972.59493s) started
T02 >> 1463148032.19310308 Calculate density matrix (7280.75431s) started
T02 << 1463148047.42911696 Calculate density matrix (7295.99032s) stopped
T02 >> 1463148047.42918992 Construct density (681.56787s) started
T02 << 1463148048.75683904 Construct density (682.89552s) stopped
T02 >> 1463148048.77140689 Symmetrize density (0.04201s) started
T02 << 1463148048.77147698 Symmetrize density (0.04208s) stopped
T02 << 1463148048.77346206 Pseudo density (7989.17822s) stopped
T02 >> 1463148048.77353001 Atomic density matrices (1470.21443s) started
T02 << 1463148051.74270892 Atomic density matrices (1473.18361s) stopped
T02 >> 1463148051.74276495 Multipole moments (6.83543s) started
T02 << 1463148051.75896192 Multipole moments (6.85163s) stopped
T02 >> 1463148051.75898695 Normalize (3.23622s) started
T02 << 1463148051.76474404 Normalize (3.24198s) stopped
T02 >> 1463148051.76481009 Mix (198.60104s) started
T02 << 1463148052.17541003 Mix (199.01164s) stopped
T02 << 1463148052.17547393 Density (9671.51011s) stopped
T02 >> 1463148052.17550206 Hamiltonian (26724.78556s) started
T02 >> 1463148052.17551708 vbar (12.28250s) started
T02 << 1463148052.20548391 vbar (12.31246s) stopped
T02 >> 1463148052.20562792 XC 3D grid (14145.39193s) started
T02 >> 1463148052.66840100 van der Waals (13685.57572s) started
T02 >> 1463148052.77862906 semilocal (2752.44879s) started
T02 << 1463148058.16934395 semilocal (2757.83950s) stopped
T02 >> 1463148058.23873496 redistribute (1397.19881s) started
T02 << 1463148059.23278093 redistribute (1398.19285s) stopped
T02 >> 1463148059.23295093 libvdwxc nonlocal (9445.83310s) started
T02 << 1463148078.02119207 libvdwxc nonlocal (9464.62135s) stopped
T02 >> 1463148078.02126288 redistribute (1398.19289s) started
T02 << 1463148079.62940693 redistribute (1399.80103s) stopped
T02 << 1463148079.63140297 van der Waals (13712.53873s) stopped
T02 << 1463148080.04191995 XC 3D grid (14173.22823s) stopped
T02 >> 1463148080.04197192 Poisson (2544.79028s) started
T02 << 1463148085.86610389 Poisson (2550.61441s) stopped
T02 >> 1463148085.86619902 Hartree integrate/restrict (194.18313s) started
T02 << 1463148085.90744901 Hartree integrate/restrict (194.22438s) stopped
T02 >> 1463148085.90752602 Hartree integrate/restrict (194.22444s) started
T02 << 1463148086.24288297 Hartree integrate/restrict (194.55979s) stopped
T02 >> 1463148086.24297190 Atomic (5408.48881s) started
T02 >> 1463148086.24632406 XC Correction (0.01898s) started
T02 << 1463148086.24635410 XC Correction (0.01901s) stopped
T02 << 1463148099.26730990 Atomic (5421.51314s) stopped
T02 >> 1463148099.26746011 Communicate (4419.49804s) started
T02 << 1463148111.69495702 Communicate (4431.92553s) stopped
T02 << 1463148111.69498610 Hamiltonian (26784.30505s) stopped
T02 >> 1463148111.69500804 LCAO eigensolver (43424.72538s) started
T02 >> 1463148111.69502091 Potential matrix (907.57525s) started
T02 << 1463148113.11286402 Potential matrix (908.99309s) stopped
T02 >> 1463148113.11294889 DistributedAtomicCorrection (506.09486s) started
T02 << 1463148113.91634393 DistributedAtomicCorrection (506.89825s) stopped
T02 >> 1463148113.91648889 Distribute overlap matrix (4547.25445s) started
T02 >> 1463148113.91651511 blocked summation (3581.94352s) started
T02 << 1463148120.93670106 blocked summation (3588.96371s) stopped
T02 >> 1463148120.94656491 Scalapack redistribute (959.22627s) started
T02 << 1463148121.38127708 Scalapack redistribute (959.66098s) stopped
T02 << 1463148121.38138700 Distribute overlap matrix (4554.71934s) stopped
T02 >> 1463148121.38560700 Blacs Orbital Layouts (35688.43492s) started
T02 >> 1463148121.39398098 General diagonalize (35490.35149s) started
T02 << 1463148178.15823102 General diagonalize (35547.11574s) stopped
T02 >> 1463148178.15828395 Redistribute coefs (3.10194s) started
T02 << 1463148178.16290402 Redistribute coefs (3.10656s) stopped
T02 >> 1463148178.16298199 Send coefs to domains (189.54966s) started
T02 << 1463148178.25163102 Send coefs to domains (189.63831s) stopped
T02 << 1463148178.25206590 Blacs Orbital Layouts (35745.30138s) stopped
T02 >> 1463148178.25211501 Calculate projections (1772.31014s) started
T02 << 1463148181.07872605 Calculate projections (1775.13675s) stopped
T02 << 1463148181.07908511 LCAO eigensolver (43494.10946s) stopped
T02 >> 1463148182.39241195 Density (9671.51012s) started
T02 >> 1463148182.39242911 Pseudo density (7989.17828s) started
T02 >> 1463148182.39475489 Calculate density matrix (7295.99037s) started
T02 << 1463148196.43390393 Calculate density matrix (7310.02952s) stopped
T02 >> 1463148196.43397593 Construct density (682.89558s) started
T02 << 1463148197.75968599 Construct density (684.22129s) stopped
T02 >> 1463148197.77430391 Symmetrize density (0.04210s) started
T02 << 1463148197.77437305 Symmetrize density (0.04217s) stopped
T02 << 1463148197.77634692 Pseudo density (8004.56219s) stopped
T02 >> 1463148197.77641392 Atomic density matrices (1473.18364s) started
T02 << 1463148200.70052600 Atomic density matrices (1476.10775s) stopped
T02 >> 1463148200.70058107 Multipole moments (6.85164s) started
T02 << 1463148200.71675301 Multipole moments (6.86781s) stopped
T02 >> 1463148200.71677804 Normalize (3.24202s) started
T02 << 1463148200.72249103 Normalize (3.24774s) stopped
T02 >> 1463148200.72260404 Mix (199.01171s) started
T02 << 1463148201.11071110 Mix (199.39981s) stopped
T02 << 1463148201.11079407 Density (9690.22850s) stopped
T02 >> 1463148201.11083007 Hamiltonian (26784.30506s) started
T02 >> 1463148201.11085010 vbar (12.31254s) started
T02 << 1463148201.14108491 vbar (12.34278s) stopped
T02 >> 1463148201.14128304 XC 3D grid (14173.22827s) started
T02 >> 1463148201.60863209 van der Waals (13712.53880s) started
T02 >> 1463148201.71789002 semilocal (2757.83960s) started
T02 << 1463148207.18397903 semilocal (2763.30569s) stopped
T02 >> 1463148207.25113797 redistribute (1399.80113s) started
T02 << 1463148208.14900088 redistribute (1400.69899s) stopped
T02 >> 1463148208.14916706 libvdwxc nonlocal (9464.62139s) started
T02 << 1463148227.20165205 libvdwxc nonlocal (9483.67388s) stopped
T02 >> 1463148227.20172501 redistribute (1400.69903s) started
T02 << 1463148228.91817904 redistribute (1402.41549s) stopped
T02 << 1463148228.91995502 van der Waals (13739.85012s) stopped
T02 << 1463148229.33269191 XC 3D grid (14201.41968s) stopped
T02 >> 1463148229.33275199 Poisson (2550.61449s) started
T02 << 1463148233.79211307 Poisson (2555.07385s) stopped
T02 >> 1463148233.79221392 Hartree integrate/restrict (194.55983s) started
T02 << 1463148233.83310390 Hartree integrate/restrict (194.60072s) stopped
T02 >> 1463148233.83319998 Hartree integrate/restrict (194.60079s) started
T02 << 1463148234.17783904 Hartree integrate/restrict (194.94543s) stopped
T02 >> 1463148234.17791200 Atomic (5421.51317s) started
T02 >> 1463148234.18088102 XC Correction (0.01903s) started
T02 << 1463148234.18090701 XC Correction (0.01905s) stopped
T02 << 1463148246.75545096 Atomic (5434.09071s) stopped
T02 >> 1463148246.75557709 Communicate (4431.92555s) started
T02 << 1463148259.33109093 Communicate (4444.50107s) stopped
T02 << 1463148259.33112907 Hamiltonian (26842.52536s) stopped
T02 >> 1463148259.33115411 LCAO eigensolver (43494.10948s) started
T02 >> 1463148259.33116698 Potential matrix (908.99314s) started
T02 << 1463148260.76380897 Potential matrix (910.42578s) stopped
T02 >> 1463148260.76389408 DistributedAtomicCorrection (506.89829s) started
T02 << 1463148261.55105090 DistributedAtomicCorrection (507.68545s) stopped
T02 >> 1463148261.55116892 Distribute overlap matrix (4554.71936s) started
T02 >> 1463148261.55119300 blocked summation (3588.96374s) started
T02 << 1463148268.51198196 blocked summation (3595.92453s) stopped
T02 >> 1463148268.52140307 Scalapack redistribute (959.66104s) started
T02 << 1463148269.04396009 Scalapack redistribute (960.18360s) stopped
T02 << 1463148269.04404402 Distribute overlap matrix (4562.21223s) stopped
T02 >> 1463148269.04813194 Blacs Orbital Layouts (35745.30140s) started
T02 >> 1463148269.05666590 General diagonalize (35547.11578s) started
T02 << 1463148326.80775499 General diagonalize (35604.86687s) stopped
T02 >> 1463148326.80780697 Redistribute coefs (3.10663s) started
T02 << 1463148326.81273508 Redistribute coefs (3.11155s) stopped
T02 >> 1463148326.81278300 Send coefs to domains (189.63836s) started
T02 << 1463148326.95904803 Send coefs to domains (189.78462s) stopped
T02 << 1463148326.95968103 Blacs Orbital Layouts (35803.21295s) stopped
T02 >> 1463148326.95972705 Calculate projections (1775.13680s) started
T02 << 1463148329.78354096 Calculate projections (1777.96062s) stopped
T02 << 1463148329.78397393 LCAO eigensolver (43564.56230s) stopped
T02 << 1463148330.97107506 SCF-cycle (80877.27832s) stopped
T02 >> 1463148335.54389000 Force calculation (10503.64552s) started
T02 >> 1463148335.54392791 LCAO forces (8468.01584s) started
T02 >> 1463148335.54428506 Initial (0.00276s) started
T02 << 1463148335.54429698 Initial (0.00277s) stopped
T02 >> 1463148335.55153799 Get density matrix (4516.80765s) started
T02 << 1463148344.74089408 Get density matrix (4525.99701s) stopped
T02 >> 1463148344.74096489 Potential (1176.70550s) started
T02 << 1463148354.40198588 Potential (1186.36652s) stopped
T02 >> 1463148354.40205503 Get density matrix (4525.99707s) started
T02 << 1463148382.43902111 Get density matrix (4554.03403s) stopped
T02 >> 1463148382.43920207 Prepare TCI loop (334.78817s) started
T02 >> 1463148382.43984890 Get neighbors (264.42420s) started
T02 << 1463148384.88116908 Get neighbors (266.86552s) stopped
T02 >> 1463148384.88154292 broadcast dH (70.22153s) started
T02 << 1463148385.48759103 broadcast dH (70.82758s) stopped
T02 << 1463148385.48764110 Prepare TCI loop (337.83661s) stopped
T02 >> 1463148385.48766494 Not so complicated loop (782.85533s) started
T02 << 1463148392.20025706 Not so complicated loop (789.56792s) stopped
T02 >> 1463148392.35301399 Complicated loop (1638.01550s) started
T02 << 1463148406.34039903 Complicated loop (1652.00289s) stopped
T02 >> 1463148406.35386205 Wait for sum (0.01327s) started
T02 << 1463148406.35395598 Wait for sum (0.01336s) stopped
T02 << 1463148406.35397100 LCAO forces (8538.82589s) stopped
T02 << 1463148422.84015489 Force calculation (10590.94179s) stopped
T02 >> 1463148422.86032605 Initialization (17765.95726s) started
T02 << 1463148422.86052108 Initialization (17765.95746s) stopped
T02 >> 1463148422.86079192 Initialization (17765.95747s) started
T02 << 1463148422.86092901 Initialization (17765.95761s) stopped
T02 >> 1463148422.86106110 Initialization (17765.95763s) started
T02 << 1463148422.86119390 Initialization (17765.95776s) stopped
T02 >> 1463148443.17457509 Initialization (17765.95778s) started
T02 >> 1463148443.29198408 Basic WFS set positions (17.72717s) started
T02 >> 1463148443.29201293 Redistribute (0.05142s) started
T02 << 1463148443.29214811 Redistribute (0.05155s) stopped
T02 << 1463148443.47053003 Basic WFS set positions (17.90572s) stopped
T02 >> 1463148443.47058702 Basis functions set positions (277.98634s) started
T02 << 1463148445.86438894 Basis functions set positions (280.38014s) stopped
T02 >> 1463148445.86886907 TCI: Calculate S, T, P (2616.72776s) started
T02 << 1463148470.02864099 TCI: Calculate S, T, P (2640.88753s) stopped
T02 >> 1463148470.02879500 blocked summation (5091.22855s) started
T02 << 1463148522.54604697 blocked summation (5143.74581s) stopped
T02 >> 1463148522.55541110 Scalapack redistribute (642.56189s) started
T02 << 1463148526.42208600 Scalapack redistribute (646.42856s) stopped
T02 >> 1463148526.42314291 blocked summation (5143.74586s) started
T02 << 1463148527.49327707 blocked summation (5144.81599s) stopped
T02 >> 1463148527.50233006 Scalapack redistribute (646.42863s) started
T02 << 1463148527.78814507 Scalapack redistribute (646.71445s) stopped
T02 >> 1463148527.79048800 Redistribute (0.18227s) started
T02 << 1463148527.79132104 Redistribute (0.18310s) stopped
T02 >> 1463148529.75082994 Redistribute (0.18312s) started
T02 << 1463148529.75155711 Redistribute (0.18385s) stopped
T02 >> 1463148529.76670599 LCAO WFS Initialize (8873.82779s) started
T02 >> 1463148529.76677608 Density initialize from wavefunctions (1757.23398s) started
T02 >> 1463148529.77093291 Calculate density matrix (1205.39494s) started
T02 << 1463148539.67164397 Calculate density matrix (1215.29565s) stopped
T02 >> 1463148539.67174911 Construct density (161.75680s) started
T02 << 1463148540.99540305 Construct density (163.08045s) stopped
T02 >> 1463148541.01001906 Symmetrize density (0.00989s) started
T02 << 1463148541.01009011 Symmetrize density (0.00996s) stopped
T02 << 1463148544.24570704 Density initialize from wavefunctions (1771.71291s) stopped
T02 >> 1463148544.24602604 Hamiltonian (7115.57597s) started
T02 >> 1463148544.24604511 vbar (2.98683s) started
T02 << 1463148544.26675892 vbar (3.00755s) stopped
T02 >> 1463148544.26682496 XC 3D grid (3388.27933s) started
T02 >> 1463148544.89220500 van der Waals (3278.39192s) started
T02 >> 1463148544.99631500 semilocal (665.46101s) started
T02 << 1463148550.45341301 semilocal (670.91810s) stopped
T02 >> 1463148550.52136207 redistribute (325.17375s) started
T02 << 1463148551.45679998 redistribute (326.10919s) stopped
T02 >> 1463148551.45685005 libvdwxc nonlocal (2266.18870s) started
T02 << 1463148570.09887910 libvdwxc nonlocal (2284.83073s) stopped
T02 >> 1463148570.09892893 redistribute (326.10922s) started
T02 << 1463148571.73450994 redistribute (327.74481s) stopped
T02 << 1463148571.73574400 van der Waals (3305.23546s) stopped
T02 << 1463148572.14906001 XC 3D grid (3416.16156s) stopped
T02 >> 1463148572.14910793 Poisson (1231.16357s) started
T02 << 1463148581.62119794 Poisson (1240.63566s) stopped
T02 >> 1463148581.62127090 Hartree integrate/restrict (46.71642s) started
T02 << 1463148581.66253400 Hartree integrate/restrict (46.75769s) stopped
T02 >> 1463148581.66263008 Hartree integrate/restrict (46.75775s) started
T02 << 1463148582.00687289 Hartree integrate/restrict (47.10199s) stopped
T02 >> 1463148582.00694799 Atomic (1362.57088s) started
T02 >> 1463148582.01037908 XC Correction (0.00479s) started
T02 << 1463148582.01039600 XC Correction (0.00481s) stopped
T02 << 1463148594.88967896 Atomic (1375.45361s) stopped
T02 >> 1463148594.88986897 Communicate (1083.78959s) started
T02 << 1463148607.75172091 Communicate (1096.65144s) stopped
T02 << 1463148607.75174999 Hamiltonian (7179.08169s) stopped
T02 << 1463148607.75176406 LCAO WFS Initialize (8951.81284s) stopped
T02 << 1463148607.76403093 Initialization (17930.54724s) stopped
T02 >> 1463148607.79197788 SCF-cycle (80877.27834s) started
T02 >> 1463148607.79203606 LCAO eigensolver (43564.56232s) started
T02 >> 1463148607.79204893 Potential matrix (910.42583s) started
T02 << 1463148609.20754910 Potential matrix (911.84133s) stopped
T02 >> 1463148609.20762300 DistributedAtomicCorrection (507.68549s) started
T02 << 1463148609.98814607 DistributedAtomicCorrection (508.46601s) stopped
T02 >> 1463148609.98819089 Distribute overlap matrix (4562.21225s) started
T02 >> 1463148609.98828006 blocked summation (3595.92456s) started
T02 << 1463148617.37655997 blocked summation (3603.31284s) stopped
T02 >> 1463148617.38646102 Scalapack redistribute (960.18365s) started
T02 << 1463148617.67578793 Scalapack redistribute (960.47298s) stopped
T02 << 1463148617.67583609 Distribute overlap matrix (4569.89989s) stopped
T02 >> 1463148617.68091989 Blacs Orbital Layouts (35803.21297s) started
T02 >> 1463148617.68937707 General diagonalize (35604.86691s) started
T02 << 1463148676.26006103 General diagonalize (35663.43760s) stopped
T02 >> 1463148676.26010489 Redistribute coefs (3.11159s) started
T02 << 1463148676.26478100 Redistribute coefs (3.11627s) stopped
T02 >> 1463148676.26482797 Send coefs to domains (189.78472s) started
T02 << 1463148676.37666893 Send coefs to domains (189.89656s) stopped
T02 << 1463148676.37709904 Blacs Orbital Layouts (35861.90915s) stopped
T02 >> 1463148676.37712598 Calculate projections (1777.96068s) started
T02 << 1463148679.20966506 Calculate projections (1780.79322s) stopped
T02 << 1463148679.21002412 LCAO eigensolver (43635.98031s) stopped
T02 >> 1463148680.37173510 Density (9690.22852s) started
T02 >> 1463148680.37175012 Pseudo density (8004.56225s) started
T02 >> 1463148680.37509990 Calculate density matrix (7310.02957s) started
T02 << 1463148695.39749599 Calculate density matrix (7325.05197s) stopped
T02 >> 1463148695.39754701 Construct density (684.22135s) started
T02 << 1463148696.72692299 Construct density (685.55072s) stopped
T02 >> 1463148696.74379992 Symmetrize density (0.04219s) started
T02 << 1463148696.74385595 Symmetrize density (0.04224s) stopped
T02 << 1463148696.74612308 Pseudo density (8020.93662s) stopped
T02 >> 1463148696.74618006 Atomic density matrices (1476.10778s) started
T02 << 1463148699.70542192 Atomic density matrices (1479.06702s) stopped
T02 >> 1463148699.70547199 Multipole moments (6.86783s) started
T02 << 1463148699.72172403 Multipole moments (6.88408s) stopped
T02 >> 1463148699.72174692 Normalize (3.24782s) started
T02 << 1463148699.72882199 Normalize (3.25490s) stopped
T02 >> 1463148699.72888303 Mix (199.39990s) started
T02 << 1463148700.08419991 Mix (199.75521s) stopped
T02 << 1463148700.08425999 Density (9709.94104s) stopped
T02 >> 1463148700.08428788 Hamiltonian (26842.52537s) started
T02 >> 1463148700.08430195 vbar (12.34289s) started
T02 << 1463148700.10309792 vbar (12.36169s) stopped
T02 >> 1463148700.10321403 XC 3D grid (14201.41972s) started
T02 >> 1463148700.60446596 van der Waals (13739.85023s) started
T02 >> 1463148700.71214795 semilocal (2763.30577s) started
T02 << 1463148706.10585904 semilocal (2768.69948s) stopped
T02 >> 1463148706.17138791 redistribute (1402.41555s) started
T02 << 1463148707.15476108 redistribute (1403.39893s) stopped
T02 >> 1463148707.15488100 libvdwxc nonlocal (9483.67393s) started
T02 << 1463148725.52580094 libvdwxc nonlocal (9502.04485s) stopped
T02 >> 1463148725.52584791 redistribute (1403.39896s) started
T02 << 1463148727.34412503 redistribute (1405.21723s) stopped
T02 << 1463148727.34549904 van der Waals (13766.59126s) stopped
T02 << 1463148727.77550912 XC 3D grid (14229.09202s) stopped
T02 >> 1463148727.77555108 Poisson (2555.07392s) started
T02 << 1463148733.59266806 Poisson (2560.89104s) stopped
T02 >> 1463148733.59271789 Hartree integrate/restrict (194.94546s) started
T02 << 1463148733.62811208 Hartree integrate/restrict (194.98085s) stopped
T02 >> 1463148733.62816405 Hartree integrate/restrict (194.98088s) started
T02 << 1463148733.96271992 Hartree integrate/restrict (195.31544s) stopped
T02 >> 1463148733.96279311 Atomic (5434.09073s) started
T02 >> 1463148733.96564507 XC Correction (0.01907s) started
T02 << 1463148733.96566296 XC Correction (0.01908s) stopped
T02 << 1463148746.87108898 Atomic (5446.99903s) stopped
T02 >> 1463148746.87122607 Communicate (4444.50109s) started
T02 << 1463148759.73350692 Communicate (4457.36337s) stopped
T02 << 1463148759.73354292 Hamiltonian (26902.17463s) stopped
T02 >> 1463148759.73356700 LCAO eigensolver (43635.98032s) started
T02 >> 1463148759.73358011 Potential matrix (911.84137s) started
T02 << 1463148761.16355991 Potential matrix (913.27135s) stopped
T02 >> 1463148761.16363502 DistributedAtomicCorrection (508.46605s) started
T02 << 1463148761.95415211 DistributedAtomicCorrection (509.25656s) stopped
T02 >> 1463148761.95426512 Distribute overlap matrix (4569.89990s) started
T02 >> 1463148761.95428896 blocked summation (3603.31287s) started
T02 << 1463148769.34117103 blocked summation (3610.69976s) stopped
T02 >> 1463148769.35080004 Scalapack redistribute (960.47301s) started
T02 << 1463148769.63752508 Scalapack redistribute (960.75973s) stopped
T02 << 1463148769.63761401 Distribute overlap matrix (4577.58325s) stopped
T02 >> 1463148769.64207602 Blacs Orbital Layouts (35861.90917s) started
T02 >> 1463148769.65061903 General diagonalize (35663.43763s) started
T02 << 1463148831.29145789 General diagonalize (35725.07847s) stopped
T02 >> 1463148831.29151106 Redistribute coefs (3.11630s) started
T02 << 1463148831.29712510 Redistribute coefs (3.12192s) stopped
T02 >> 1463148831.29717207 Send coefs to domains (189.89659s) started
T02 << 1463148831.43394494 Send coefs to domains (190.03336s) stopped
T02 << 1463148831.43439293 Blacs Orbital Layouts (35923.70148s) stopped
T02 >> 1463148831.43443608 Calculate projections (1780.79327s) started
T02 << 1463148834.25488496 Calculate projections (1783.61372s) stopped
T02 << 1463148834.25534391 LCAO eigensolver (43710.50210s) stopped
T02 >> 1463148835.43818307 Density (9709.94106s) started
T02 >> 1463148835.43820000 Pseudo density (8020.93667s) started
T02 >> 1463148835.43996692 Calculate density matrix (7325.05201s) started
T02 << 1463148849.67512488 Calculate density matrix (7339.28717s) stopped
T02 >> 1463148849.67519498 Construct density (685.55078s) started
T02 << 1463148850.99814892 Construct density (686.87373s) stopped
T02 >> 1463148851.01218295 Symmetrize density (0.04226s) started
T02 << 1463148851.01225305 Symmetrize density (0.04233s) stopped
T02 << 1463148851.01420903 Pseudo density (8036.51267s) stopped
T02 >> 1463148851.01427889 Atomic density matrices (1479.06705s) started
T02 << 1463148853.89017510 Atomic density matrices (1481.94294s) stopped
T02 >> 1463148853.89023209 Multipole moments (6.88410s) started
T02 << 1463148853.90699100 Multipole moments (6.90086s) stopped
T02 >> 1463148853.90701604 Normalize (3.25495s) started
T02 << 1463148853.91273403 Normalize (3.26066s) stopped
T02 >> 1463148853.91282201 Mix (199.75527s) started
T02 << 1463148854.28427291 Mix (200.12672s) stopped
T02 << 1463148854.28431392 Density (9728.78719s) stopped
T02 >> 1463148854.28434491 Hamiltonian (26902.17464s) started
T02 >> 1463148854.28436208 vbar (12.36175s) started
T02 << 1463148854.31356192 vbar (12.39095s) stopped
T02 >> 1463148854.31369710 XC 3D grid (14229.09205s) started
T02 >> 1463148854.76061392 van der Waals (13766.59132s) started
T02 >> 1463148854.86491108 semilocal (2768.69956s) started
T02 << 1463148860.30926490 semilocal (2774.14391s) stopped
T02 >> 1463148860.37594509 redistribute (1405.21731s) started
T02 << 1463148861.35595393 redistribute (1406.19732s) stopped
T02 >> 1463148861.35612392 libvdwxc nonlocal (9502.04488s) started
T02 << 1463148880.56743789 libvdwxc nonlocal (9521.25619s) stopped
T02 >> 1463148880.56751895 redistribute (1406.19735s) started
T02 << 1463148882.21759701 redistribute (1407.84743s) stopped
T02 << 1463148882.21952200 van der Waals (13794.05023s) stopped
T02 << 1463148882.63819790 XC 3D grid (14257.41655s) stopped
T02 >> 1463148882.63824701 Poisson (2560.89107s) started
T02 << 1463148888.75512409 Poisson (2567.00795s) stopped
T02 >> 1463148888.75524211 Hartree integrate/restrict (195.31547s) started
T02 << 1463148888.79667211 Hartree integrate/restrict (195.35690s) stopped
T02 >> 1463148888.79672098 Hartree integrate/restrict (195.35693s) started
T02 << 1463148889.23151112 Hartree integrate/restrict (195.79172s) stopped
T02 >> 1463148889.23159790 Atomic (5446.99905s) started
T02 >> 1463148889.23445702 XC Correction (0.01910s) started
T02 << 1463148889.23448110 XC Correction (0.01912s) stopped
T02 << 1463148902.10658908 Atomic (5459.87404s) stopped
T02 >> 1463148902.10671997 Communicate (4457.36340s) started
T02 << 1463148914.79258204 Communicate (4470.04926s) stopped
T02 << 1463148914.79262090 Hamiltonian (26962.68292s) stopped
T02 >> 1463148914.79264688 LCAO eigensolver (43710.50212s) started
T02 >> 1463148914.79265904 Potential matrix (913.27139s) started
T02 << 1463148916.22008491 Potential matrix (914.69881s) stopped
T02 >> 1463148916.22017002 DistributedAtomicCorrection (509.25660s) started
T02 << 1463148916.99930692 DistributedAtomicCorrection (510.03574s) stopped
T02 >> 1463148916.99942207 Distribute overlap matrix (4577.58327s) started
T02 >> 1463148916.99944592 blocked summation (3610.69979s) started
T02 << 1463148924.45036793 blocked summation (3618.15071s) stopped
T02 >> 1463148924.45949697 Scalapack redistribute (960.75978s) started
T02 << 1463148924.75901389 Scalapack redistribute (961.05930s) stopped
T02 << 1463148924.75910592 Distribute overlap matrix (4585.34295s) stopped
T02 >> 1463148924.76361895 Blacs Orbital Layouts (35923.70151s) started
T02 >> 1463148924.77177596 General diagonalize (35725.07851s) started
T02 << 1463148982.89085507 General diagonalize (35783.19759s) stopped
T02 >> 1463148982.89090705 Redistribute coefs (3.12195s) started
T02 << 1463148982.89676189 Redistribute coefs (3.12781s) stopped
T02 >> 1463148982.89681005 Send coefs to domains (190.03341s) started
T02 << 1463148982.99414611 Send coefs to domains (190.13074s) stopped
T02 << 1463148982.99468493 Blacs Orbital Layouts (35981.93257s) stopped
T02 >> 1463148982.99473000 Calculate projections (1783.61378s) started
T02 << 1463148985.81409311 Calculate projections (1786.43314s) stopped
T02 << 1463148985.81433511 LCAO eigensolver (43781.52381s) stopped
T02 >> 1463148987.02291298 Density (9728.78720s) started
T02 >> 1463148987.02292991 Pseudo density (8036.51273s) started
T02 >> 1463148987.02529597 Calculate density matrix (7339.28722s) started
T02 << 1463149001.26265407 Calculate density matrix (7353.52458s) stopped
T02 >> 1463149001.26272798 Construct density (686.87379s) started
T02 << 1463149002.59022093 Construct density (688.20128s) stopped
T02 >> 1463149002.60413289 Symmetrize density (0.04235s) started
T02 << 1463149002.60420203 Symmetrize density (0.04242s) stopped
T02 << 1463149002.60616708 Pseudo density (8052.09597s) stopped
T02 >> 1463149002.60623288 Atomic density matrices (1481.94297s) started
T02 << 1463149005.50260305 Atomic density matrices (1484.83934s) stopped
T02 >> 1463149005.50266194 Multipole moments (6.90088s) started
T02 << 1463149005.51932812 Multipole moments (6.91754s) stopped
T02 >> 1463149005.51935291 Normalize (3.26073s) started
T02 << 1463149005.52538204 Normalize (3.26676s) stopped
T02 >> 1463149005.52551103 Mix (200.12676s) started
T02 << 1463149005.92254210 Mix (200.52379s) stopped
T02 << 1463149005.92260599 Density (9747.68689s) stopped
T02 >> 1463149005.92263389 Hamiltonian (26962.68293s) started
T02 >> 1463149005.92265010 vbar (12.39102s) started
T02 << 1463149005.94319296 vbar (12.41157s) stopped
T02 >> 1463149005.94331908 XC 3D grid (14257.41659s) started
T02 >> 1463149006.46767211 van der Waals (13794.05030s) started
T02 >> 1463149006.57377911 semilocal (2774.14397s) started
T02 << 1463149011.93634391 semilocal (2779.50653s) stopped
T02 >> 1463149012.00676489 redistribute (1407.84750s) started
T02 << 1463149013.02700710 redistribute (1408.86774s) stopped
T02 >> 1463149013.02717710 libvdwxc nonlocal (9521.25625s) started
T02 << 1463149031.77927208 libvdwxc nonlocal (9540.00835s) stopped
T02 >> 1463149031.77935696 redistribute (1408.86778s) started
T02 << 1463149033.35701489 redistribute (1410.44544s) stopped
T02 << 1463149033.35817289 van der Waals (13820.94080s) stopped
T02 << 1463149033.77751088 XC 3D grid (14285.25078s) stopped
T02 >> 1463149033.77756095 Poisson (2567.00804s) started
T02 << 1463149038.33674407 Poisson (2571.56723s) stopped
T02 >> 1463149038.33683801 Hartree integrate/restrict (195.79177s) started
T02 << 1463149038.38385201 Hartree integrate/restrict (195.83878s) stopped
T02 >> 1463149038.38392210 Hartree integrate/restrict (195.83882s) started
T02 << 1463149038.71150398 Hartree integrate/restrict (196.16641s) stopped
T02 >> 1463149038.71160102 Atomic (5459.87407s) started
T02 >> 1463149038.71523809 XC Correction (0.01913s) started
T02 << 1463149038.71525788 XC Correction (0.01915s) stopped
T02 << 1463149051.46634293 Atomic (5472.62882s) stopped
T02 >> 1463149051.46649504 Communicate (4470.04929s) started
T02 << 1463149064.46064997 Communicate (4483.04344s) stopped
T02 << 1463149064.46069407 Hamiltonian (27021.22099s) stopped
T02 >> 1463149064.46072197 LCAO eigensolver (43781.52383s) started
T02 >> 1463149064.46073604 Potential matrix (914.69886s) started
T02 << 1463149065.88584590 Potential matrix (916.12397s) stopped
T02 >> 1463149065.88593602 DistributedAtomicCorrection (510.03577s) started
T02 << 1463149066.69565010 DistributedAtomicCorrection (510.84549s) stopped
T02 >> 1463149066.69579911 Distribute overlap matrix (4585.34296s) started
T02 >> 1463149066.69582605 blocked summation (3618.15074s) started
T02 << 1463149074.10410810 blocked summation (3625.55902s) stopped
T02 >> 1463149074.11305809 Scalapack redistribute (961.05936s) started
T02 << 1463149074.40002799 Scalapack redistribute (961.34633s) stopped
T02 << 1463149074.40013003 Distribute overlap matrix (4593.04729s) stopped
T02 >> 1463149074.40476489 Blacs Orbital Layouts (35981.93259s) started
T02 >> 1463149074.41309810 General diagonalize (35783.19764s) started
T02 << 1463149131.55816102 General diagonalize (35840.34270s) stopped
T02 >> 1463149131.55821395 Redistribute coefs (3.12785s) started
T02 << 1463149131.56361103 Redistribute coefs (3.13324s) stopped
T02 >> 1463149131.56365895 Send coefs to domains (190.13078s) started
T02 << 1463149132.21833110 Send coefs to domains (190.78546s) stopped
T02 << 1463149132.21876311 Blacs Orbital Layouts (36039.74659s) stopped
T02 >> 1463149132.21880388 Calculate projections (1786.43320s) started
T02 << 1463149135.05141306 Calculate projections (1789.26581s) stopped
T02 << 1463149135.05162501 LCAO eigensolver (43852.11473s) stopped
T02 >> 1463149136.25264907 Density (9747.68691s) started
T02 >> 1463149136.25266504 Pseudo density (8052.09602s) started
T02 >> 1463149136.25583196 Calculate density matrix (7353.52463s) started
T02 << 1463149150.83101296 Calculate density matrix (7368.09981s) stopped
T02 >> 1463149150.83111000 Construct density (688.20135s) started
T02 << 1463149152.15650010 Construct density (689.52674s) stopped
T02 >> 1463149152.17303705 Symmetrize density (0.04244s) started
T02 << 1463149152.17309308 Symmetrize density (0.04249s) stopped
T02 << 1463149152.17535496 Pseudo density (8068.01871s) stopped
T02 >> 1463149152.17541099 Atomic density matrices (1484.83937s) started
T02 << 1463149155.15694094 Atomic density matrices (1487.82090s) stopped
T02 >> 1463149155.15699100 Multipole moments (6.91756s) started
T02 << 1463149155.17328691 Multipole moments (6.93385s) stopped
T02 >> 1463149155.17331100 Normalize (3.26686s) started
T02 << 1463149155.18185306 Normalize (3.27540s) stopped
T02 >> 1463149155.18191791 Mix (200.52386s) started
T02 << 1463149155.62265301 Mix (200.96459s) stopped
T02 << 1463149155.62272000 Density (9767.05698s) stopped
T02 >> 1463149155.62280011 Hamiltonian (27021.22100s) started
T02 >> 1463149155.62281799 vbar (12.41164s) started
T02 << 1463149155.64787292 vbar (12.43669s) stopped
T02 >> 1463149155.64801598 XC 3D grid (14285.25082s) started
T02 >> 1463149156.10027909 van der Waals (13820.94084s) started
T02 >> 1463149156.20580697 semilocal (2779.50667s) started
T02 << 1463149161.72524500 semilocal (2785.02611s) stopped
T02 >> 1463149161.79582906 redistribute (1410.44550s) started
T02 << 1463149162.68446398 redistribute (1411.33413s) stopped
T02 >> 1463149162.68459105 libvdwxc nonlocal (9540.00841s) started
T02 << 1463149181.65807199 libvdwxc nonlocal (9558.98189s) stopped
T02 >> 1463149181.65813899 redistribute (1411.33417s) started
T02 << 1463149183.62826109 redistribute (1413.30429s) stopped
T02 << 1463149183.62942791 van der Waals (13848.46999s) stopped
T02 << 1463149184.05549693 XC 3D grid (14313.65830s) stopped
T02 >> 1463149184.05553889 Poisson (2571.56730s) started
T02 << 1463149188.63824296 Poisson (2576.15000s) stopped
T02 >> 1463149188.63829899 Hartree integrate/restrict (196.16645s) started
T02 << 1463149188.67459702 Hartree integrate/restrict (196.20274s) stopped
T02 >> 1463149188.67467904 Hartree integrate/restrict (196.20280s) started
T02 << 1463149189.03609300 Hartree integrate/restrict (196.56421s) stopped
T02 >> 1463149189.03617001 Atomic (5472.62885s) started
T02 >> 1463149189.03892303 XC Correction (0.01917s) started
T02 << 1463149189.03893995 XC Correction (0.01918s) stopped
T02 << 1463149201.31701493 Atomic (5484.90969s) stopped
T02 >> 1463149201.31714201 Communicate (4483.04347s) started
T02 << 1463149214.60377407 Communicate (4496.33010s) stopped
T02 << 1463149214.60381198 Hamiltonian (27080.20201s) stopped
T02 >> 1463149214.60383701 LCAO eigensolver (43852.11475s) started
T02 >> 1463149214.60384893 Potential matrix (916.12402s) started
T02 << 1463149216.02790809 Potential matrix (917.54808s) stopped
T02 >> 1463149216.02797794 DistributedAtomicCorrection (510.84553s) started
T02 << 1463149216.82130599 DistributedAtomicCorrection (511.63886s) stopped
T02 >> 1463149216.82142591 Distribute overlap matrix (4593.04731s) started
T02 >> 1463149216.82145000 blocked summation (3625.55906s) started
T02 << 1463149224.27459407 blocked summation (3633.01221s) stopped
T02 >> 1463149224.28390908 Scalapack redistribute (961.34639s) started
T02 << 1463149224.57368708 Scalapack redistribute (961.63616s) stopped
T02 << 1463149224.57379794 Distribute overlap matrix (4600.79968s) stopped
T02 >> 1463149224.57868409 Blacs Orbital Layouts (36039.74661s) started
T02 >> 1463149224.58722806 General diagonalize (35840.34274s) started
T02 << 1463149280.91144705 General diagonalize (35896.66696s) stopped
T02 >> 1463149280.91148806 Redistribute coefs (3.13328s) started
T02 << 1463149280.91644907 Redistribute coefs (3.13824s) stopped
T02 >> 1463149280.91648698 Send coefs to domains (190.78553s) started
T02 << 1463149281.22573805 Send coefs to domains (191.09478s) stopped
T02 << 1463149281.22606897 Blacs Orbital Layouts (36096.39400s) stopped
T02 >> 1463149281.22610688 Calculate projections (1789.26586s) started
T02 << 1463149284.05868697 Calculate projections (1792.09844s) stopped
T02 << 1463149284.05885696 LCAO eigensolver (43921.56977s) stopped
T02 << 1463149285.22871208 SCF-cycle (81554.71507s) stopped
T02 >> 1463149289.60261989 Force calculation (10590.94181s) started
T02 >> 1463149289.60265899 LCAO forces (8538.82590s) started
T02 >> 1463149289.60299706 Initial (0.00278s) started
T02 << 1463149289.60300708 Initial (0.00279s) stopped
T02 >> 1463149289.61056089 Get density matrix (4554.03409s) started
T02 << 1463149298.82620692 Get density matrix (4563.24974s) stopped
T02 >> 1463149298.82626200 Potential (1186.36657s) started
T02 << 1463149308.42792892 Potential (1195.96824s) stopped
T02 >> 1463149308.42799211 Get density matrix (4563.24978s) started
T02 << 1463149336.44586897 Get density matrix (4591.26766s) stopped
T02 >> 1463149336.44592690 Prepare TCI loop (337.83662s) started
T02 >> 1463149336.44643998 Get neighbors (266.86558s) started
T02 << 1463149338.56045699 Get neighbors (268.97960s) stopped
T02 >> 1463149338.56091809 broadcast dH (70.82761s) started
T02 << 1463149339.76065207 broadcast dH (72.02735s) stopped
T02 << 1463149339.76069307 Prepare TCI loop (341.15138s) stopped
T02 >> 1463149339.76071310 Not so complicated loop (789.56796s) started
T02 << 1463149346.04890203 Not so complicated loop (795.85615s) stopped
T02 >> 1463149346.17365289 Complicated loop (1652.00293s) started
T02 << 1463149359.54577303 Complicated loop (1665.37505s) stopped
T02 >> 1463149359.55819798 Wait for sum (0.01338s) started
T02 << 1463149359.55828810 Wait for sum (0.01347s) stopped
T02 << 1463149359.55830312 LCAO forces (8608.78154s) stopped
T02 << 1463149376.87260890 Force calculation (10678.21180s) stopped
T02 >> 1463149376.89107490 Initialization (17930.54725s) started
T02 << 1463149376.89125299 Initialization (17930.54743s) stopped
T02 >> 1463149376.89149809 Initialization (17930.54745s) started
T02 << 1463149376.89163589 Initialization (17930.54759s) stopped
T02 >> 1463149376.89176798 Initialization (17930.54760s) started
T02 << 1463149376.89190006 Initialization (17930.54773s) stopped
T02 >> 1463149397.13597989 Initialization (17930.54775s) started
T02 >> 1463149397.30053997 Basic WFS set positions (17.90575s) started
T02 >> 1463149397.30056596 Redistribute (0.05157s) started
T02 << 1463149397.30070710 Redistribute (0.05171s) stopped
T02 << 1463149397.47672105 Basic WFS set positions (18.08194s) stopped
T02 >> 1463149397.47676396 Basis functions set positions (280.38017s) started
T02 << 1463149399.93128395 Basis functions set positions (282.83469s) stopped
T02 >> 1463149399.93612599 TCI: Calculate S, T, P (2640.88757s) started
T02 << 1463149423.74511194 TCI: Calculate S, T, P (2664.69656s) stopped
T02 >> 1463149423.74522805 blocked summation (5144.81605s) started
T02 << 1463149476.79901099 blocked summation (5197.86984s) stopped
T02 >> 1463149476.80819392 Scalapack redistribute (646.71449s) started
T02 << 1463149480.96088004 Scalapack redistribute (650.86718s) stopped
T02 >> 1463149480.96191597 blocked summation (5197.86987s) started
T02 << 1463149481.86690402 blocked summation (5198.77486s) stopped
T02 >> 1463149481.87592602 Scalapack redistribute (650.86723s) started
T02 << 1463149482.15683103 Scalapack redistribute (651.14814s) stopped
T02 >> 1463149482.15902495 Redistribute (0.18387s) started
T02 << 1463149482.15983510 Redistribute (0.18468s) stopped
T02 >> 1463149483.99245691 Redistribute (0.18470s) started
T02 << 1463149483.99306893 Redistribute (0.18531s) stopped
T02 >> 1463149484.00794697 LCAO WFS Initialize (8951.81286s) started
T02 >> 1463149484.00801706 Density initialize from wavefunctions (1771.71298s) started
T02 >> 1463149484.01526403 Calculate density matrix (1215.29572s) started
T02 << 1463149493.89328599 Calculate density matrix (1225.17374s) stopped
T02 >> 1463149493.89334798 Construct density (163.08051s) started
T02 << 1463149495.21728706 Construct density (164.40445s) stopped
T02 >> 1463149495.23167706 Symmetrize density (0.00998s) started
T02 << 1463149495.23173308 Symmetrize density (0.01004s) stopped
T02 << 1463149498.42791200 Density initialize from wavefunctions (1786.13287s) stopped
T02 >> 1463149498.42821503 Hamiltonian (7179.08170s) started
T02 >> 1463149498.42823505 vbar (3.00758s) started
T02 << 1463149498.44803905 vbar (3.02739s) stopped
T02 >> 1463149498.44813800 XC 3D grid (3416.16160s) started
T02 >> 1463149498.96078706 van der Waals (3305.23557s) started
T02 >> 1463149499.06232595 semilocal (670.91818s) started
T02 << 1463149504.49055910 semilocal (676.34641s) stopped
T02 >> 1463149504.56698990 redistribute (327.74487s) started
T02 << 1463149505.51691794 redistribute (328.69480s) stopped
T02 >> 1463149505.51695991 libvdwxc nonlocal (2284.83077s) started
T02 << 1463149523.66133904 libvdwxc nonlocal (2302.97515s) stopped
T02 >> 1463149523.66138601 redistribute (328.69483s) started
T02 << 1463149525.54987407 redistribute (330.58332s) stopped
T02 << 1463149525.55150509 van der Waals (3331.82629s) stopped
T02 << 1463149525.97672391 XC 3D grid (3443.69019s) stopped
T02 >> 1463149525.97676206 Poisson (1240.63571s) started
T02 << 1463149535.76794910 Poisson (1250.42689s) stopped
T02 >> 1463149535.76801610 Hartree integrate/restrict (47.10202s) started
T02 << 1463149535.81773591 Hartree integrate/restrict (47.15174s) stopped
T02 >> 1463149535.81780100 Hartree integrate/restrict (47.15179s) started
T02 << 1463149536.13766599 Hartree integrate/restrict (47.47165s) stopped
T02 >> 1463149536.13775992 Atomic (1375.45364s) started
T02 >> 1463149536.14267898 XC Correction (0.00485s) started
T02 << 1463149536.14271092 XC Correction (0.00488s) stopped
T02 << 1463149549.18898296 Atomic (1388.50486s) stopped
T02 >> 1463149549.18924809 Communicate (1096.65146s) started
T02 << 1463149561.67945504 Communicate (1109.14167s) stopped
T02 << 1463149561.67949200 Hamiltonian (7242.33298s) stopped
T02 << 1463149561.67950606 LCAO WFS Initialize (9029.48442s) stopped
T02 << 1463149561.69264698 Initialization (18095.10442s) stopped
T02 >> 1463149561.72317410 SCF-cycle (81554.71509s) started
T02 >> 1463149561.72323704 LCAO eigensolver (43921.56979s) started
T02 >> 1463149561.72325110 Potential matrix (917.54812s) started
T02 << 1463149563.14309502 Potential matrix (918.96797s) stopped
T02 >> 1463149563.14318109 DistributedAtomicCorrection (511.63890s) started
T02 << 1463149563.94877791 DistributedAtomicCorrection (512.44449s) stopped
T02 >> 1463149563.94892406 Distribute overlap matrix (4600.79969s) started
T02 >> 1463149563.94895101 blocked summation (3633.01224s) started
T02 << 1463149570.91543198 blocked summation (3639.97872s) stopped
T02 >> 1463149570.92503905 Scalapack redistribute (961.63623s) started
T02 << 1463149571.50822401 Scalapack redistribute (962.21942s) stopped
T02 << 1463149571.50831604 Distribute overlap matrix (4608.35908s) stopped
T02 >> 1463149571.51272893 Blacs Orbital Layouts (36096.39402s) started
T02 >> 1463149571.52096295 General diagonalize (35896.66699s) started
T02 << 1463149630.88585806 General diagonalize (35956.03189s) stopped
T02 >> 1463149630.88591003 Redistribute coefs (3.13827s) started
T02 << 1463149630.89102006 Redistribute coefs (3.14338s) stopped
T02 >> 1463149630.89106989 Send coefs to domains (191.09482s) started
T02 << 1463149631.23936009 Send coefs to domains (191.44311s) stopped
T02 << 1463149631.23984599 Blacs Orbital Layouts (36156.12113s) stopped
T02 >> 1463149631.23988390 Calculate projections (1792.09848s) started
T02 << 1463149634.06371903 Calculate projections (1794.92232s) stopped
T02 << 1463149634.06408691 LCAO eigensolver (43993.91064s) stopped
T02 >> 1463149635.22921991 Density (9767.05704s) started
T02 >> 1463149635.22923708 Pseudo density (8068.01876s) started
T02 >> 1463149635.23183298 Calculate density matrix (7368.09988s) started
T02 << 1463149649.48701501 Calculate density matrix (7382.35506s) stopped
T02 >> 1463149649.48712397 Construct density (689.52679s) started
T02 << 1463149650.81793404 Construct density (690.85760s) stopped
T02 >> 1463149650.83428407 Symmetrize density (0.04251s) started
T02 << 1463149650.83435512 Symmetrize density (0.04258s) stopped
T02 << 1463149650.83672500 Pseudo density (8083.62624s) stopped
T02 >> 1463149650.83679295 Atomic density matrices (1487.82093s) started
T02 << 1463149653.65375304 Atomic density matrices (1490.63789s) stopped
T02 >> 1463149653.65380907 Multipole moments (6.93387s) started
T02 << 1463149653.67096996 Multipole moments (6.95103s) stopped
T02 >> 1463149653.67099404 Normalize (3.27545s) started
T02 << 1463149653.67723298 Normalize (3.28169s) stopped
T02 >> 1463149653.67727900 Mix (200.96465s) started
T02 << 1463149654.13796496 Mix (201.42534s) stopped
T02 << 1463149654.13801789 Density (9785.96584s) stopped
T02 >> 1463149654.13804793 Hamiltonian (27080.20203s) started
T02 >> 1463149654.13806295 vbar (12.43677s) started
T02 << 1463149654.15718007 vbar (12.45589s) stopped
T02 >> 1463149654.15728807 XC 3D grid (14313.65833s) started
T02 >> 1463149654.55002689 van der Waals (13848.47001s) started
T02 >> 1463149654.66359591 semilocal (2785.02617s) started
T02 << 1463149660.13246202 semilocal (2790.49504s) stopped
T02 >> 1463149660.19953108 redistribute (1413.30435s) started
T02 << 1463149661.12706995 redistribute (1414.23189s) stopped
T02 >> 1463149661.12724209 libvdwxc nonlocal (9558.98194s) started
T02 << 1463149679.88916206 libvdwxc nonlocal (9577.74386s) stopped
T02 >> 1463149679.88923907 redistribute (1414.23193s) started
T02 << 1463149681.45747399 redistribute (1415.80016s) stopped
T02 << 1463149681.45923305 van der Waals (13875.37922s) stopped
T02 << 1463149681.88200498 XC 3D grid (14341.38305s) stopped
T02 >> 1463149681.88205791 Poisson (2576.15004s) started
T02 << 1463149686.26404905 Poisson (2580.53203s) stopped
T02 >> 1463149686.26416612 Hartree integrate/restrict (196.56425s) started
T02 << 1463149686.30581307 Hartree integrate/restrict (196.60589s) stopped
T02 >> 1463149686.30591106 Hartree integrate/restrict (196.60596s) started
T02 << 1463149686.63019991 Hartree integrate/restrict (196.93025s) stopped
T02 >> 1463149686.63028502 Atomic (5484.90972s) started
T02 >> 1463149686.63382506 XC Correction (0.01920s) started
T02 << 1463149686.63385606 XC Correction (0.01923s) stopped
T02 << 1463149699.68518806 Atomic (5497.96462s) stopped
T02 >> 1463149699.68536210 Communicate (4496.33013s) started
T02 << 1463149712.12852693 Communicate (4508.77329s) stopped
T02 << 1463149712.12857008 Hamiltonian (27138.19255s) stopped
T02 >> 1463149712.12859797 LCAO eigensolver (43993.91066s) started
T02 >> 1463149712.12861204 Potential matrix (918.96802s) started
T02 << 1463149713.55749798 Potential matrix (920.39690s) stopped
T02 >> 1463149713.55758595 DistributedAtomicCorrection (512.44454s) started
T02 << 1463149714.36132908 DistributedAtomicCorrection (513.24828s) stopped
T02 >> 1463149714.36147594 Distribute overlap matrix (4608.35910s) started
T02 >> 1463149714.36150098 blocked summation (3639.97875s) started
T02 << 1463149721.28848696 blocked summation (3646.90574s) stopped
T02 >> 1463149721.29836798 Scalapack redistribute (962.21949s) started
T02 << 1463149722.00246000 Scalapack redistribute (962.92358s) stopped
T02 << 1463149722.00254703 Distribute overlap matrix (4616.00017s) stopped
T02 >> 1463149722.00696993 Blacs Orbital Layouts (36156.12115s) started
T02 >> 1463149722.01519108 General diagonalize (35956.03193s) started
T02 << 1463149780.97992706 General diagonalize (36014.99667s) stopped
T02 >> 1463149780.97997308 Redistribute coefs (3.14342s) started
T02 << 1463149780.98527789 Redistribute coefs (3.14872s) stopped
T02 >> 1463149780.98531795 Send coefs to domains (191.44320s) started
T02 << 1463149781.10735893 Send coefs to domains (191.56524s) stopped
T02 << 1463149781.10785890 Blacs Orbital Layouts (36215.22204s) stopped
T02 >> 1463149781.10789704 Calculate projections (1794.92238s) started
T02 << 1463149783.93402910 Calculate projections (1797.74851s) stopped
T02 << 1463149783.93442798 LCAO eigensolver (44065.71649s) stopped
T02 >> 1463149785.09958911 Density (9785.96586s) started
T02 >> 1463149785.09960389 Pseudo density (8083.62630s) started
T02 >> 1463149785.10208011 Calculate density matrix (7382.35514s) started
T02 << 1463149800.39184093 Calculate density matrix (7397.64490s) stopped
T02 >> 1463149800.39189506 Construct density (690.85766s) started
T02 << 1463149801.71754098 Construct density (692.18331s) stopped
T02 >> 1463149801.73211694 Symmetrize density (0.04260s) started
T02 << 1463149801.73217893 Symmetrize density (0.04266s) stopped
T02 << 1463149801.73417306 Pseudo density (8100.26087s) stopped
T02 >> 1463149801.73422694 Atomic density matrices (1490.63791s) started
T02 << 1463149804.67930388 Atomic density matrices (1493.58299s) stopped
T02 >> 1463149804.67935491 Multipole moments (6.95105s) started
T02 << 1463149804.69649601 Multipole moments (6.96819s) stopped
T02 >> 1463149804.69651890 Normalize (3.28172s) started
T02 << 1463149804.70252299 Normalize (3.28772s) stopped
T02 >> 1463149804.70256591 Mix (201.42539s) started
T02 << 1463149805.04056191 Mix (201.76339s) stopped
T02 << 1463149805.04059505 Density (9805.90686s) stopped
T02 >> 1463149805.04064894 Hamiltonian (27138.19256s) started
T02 >> 1463149805.04066706 vbar (12.45595s) started
T02 << 1463149805.05859900 vbar (12.47388s) stopped
T02 >> 1463149805.05870295 XC 3D grid (14341.38309s) started
T02 >> 1463149805.53272700 van der Waals (13875.37928s) started
T02 >> 1463149805.63539290 semilocal (2790.49511s) started
T02 << 1463149810.98955011 semilocal (2795.84927s) stopped
T02 >> 1463149811.05691910 redistribute (1415.80022s) started
T02 << 1463149812.11917400 redistribute (1416.86248s) stopped
T02 >> 1463149812.11929893 libvdwxc nonlocal (9577.74391s) started
T02 << 1463149830.27442694 libvdwxc nonlocal (9595.89904s) stopped
T02 >> 1463149830.27450490 redistribute (1416.86251s) started
T02 << 1463149832.08274007 redistribute (1418.67075s) stopped
T02 << 1463149832.08405399 van der Waals (13901.93060s) stopped
T02 << 1463149832.49425793 XC 3D grid (14368.81864s) stopped
T02 >> 1463149832.49430108 Poisson (2580.53213s) started
T02 << 1463149837.07953811 Poisson (2585.11736s) stopped
T02 >> 1463149837.07964206 Hartree integrate/restrict (196.93028s) started
T02 << 1463149837.11699390 Hartree integrate/restrict (196.96764s) stopped
T02 >> 1463149837.11705089 Hartree integrate/restrict (196.96767s) started
T02 << 1463149837.45300198 Hartree integrate/restrict (197.30362s) stopped
T02 >> 1463149837.45308089 Atomic (5497.96466s) started
T02 >> 1463149837.45614290 XC Correction (0.01924s) started
T02 << 1463149837.45616698 XC Correction (0.01927s) stopped
T02 << 1463149850.51506090 Atomic (5511.02664s) stopped
T02 >> 1463149850.51518512 Communicate (4508.77332s) started
T02 << 1463149863.10803795 Communicate (4521.36618s) stopped
T02 << 1463149863.10807109 Hamiltonian (27196.25998s) stopped
T02 >> 1463149863.10809493 LCAO eigensolver (44065.71651s) started
T02 >> 1463149863.10810709 Potential matrix (920.39695s) started
T02 << 1463149864.53650498 Potential matrix (921.82535s) stopped
T02 >> 1463149864.53659010 DistributedAtomicCorrection (513.24832s) started
T02 << 1463149865.31640601 DistributedAtomicCorrection (514.02814s) stopped
T02 >> 1463149865.31651902 Distribute overlap matrix (4616.00018s) started
T02 >> 1463149865.31654310 blocked summation (3646.90578s) started
T02 << 1463149872.33912110 blocked summation (3653.92836s) stopped
T02 >> 1463149872.34882498 Scalapack redistribute (962.92362s) started
T02 << 1463149873.01641798 Scalapack redistribute (963.59121s) stopped
T02 << 1463149873.01652098 Distribute overlap matrix (4623.70018s) stopped
T02 >> 1463149873.02122307 Blacs Orbital Layouts (36215.22206s) started
T02 >> 1463149873.02999210 General diagonalize (36014.99670s) started
T02 << 1463149929.15107393 General diagonalize (36071.11778s) stopped
T02 >> 1463149929.15111709 Redistribute coefs (3.14875s) started
T02 << 1463149929.15592289 Redistribute coefs (3.15356s) stopped
T02 >> 1463149929.15596199 Send coefs to domains (191.56527s) started
T02 << 1463149930.20432997 Send coefs to domains (192.61364s) stopped
T02 << 1463149930.20471001 Blacs Orbital Layouts (36272.40555s) stopped
T02 >> 1463149930.20475292 Calculate projections (1797.74856s) started
T02 << 1463149933.03393292 Calculate projections (1800.57774s) stopped
T02 << 1463149933.03426600 LCAO eigensolver (44135.64268s) stopped
T02 >> 1463149934.19902611 Density (9805.90690s) started
T02 >> 1463149934.19904089 Pseudo density (8100.26091s) started
T02 >> 1463149934.20135498 Calculate density matrix (7397.64493s) started
T02 << 1463149949.35729599 Calculate density matrix (7412.80087s) stopped
T02 >> 1463149949.35735011 Construct density (692.18336s) started
T02 << 1463149950.68737602 Construct density (693.51339s) stopped
T02 >> 1463149950.70235801 Symmetrize density (0.04268s) started
T02 << 1463149950.70241499 Symmetrize density (0.04274s) stopped
T02 << 1463149950.70441699 Pseudo density (8116.76629s) stopped
T02 >> 1463149950.70447397 Atomic density matrices (1493.58302s) started
T02 << 1463149953.66753602 Atomic density matrices (1496.54608s) stopped
T02 >> 1463149953.66758704 Multipole moments (6.96821s) started
T02 << 1463149953.68419194 Multipole moments (6.98481s) stopped
T02 >> 1463149953.68421602 Normalize (3.28775s) started
T02 << 1463149953.69023395 Normalize (3.29377s) stopped
T02 >> 1463149953.69027805 Mix (201.76342s) started
T02 << 1463149954.04337692 Mix (202.11652s) stopped
T02 << 1463149954.04343510 Density (9825.75131s) stopped
T02 >> 1463149954.04346108 Hamiltonian (27196.25999s) started
T02 >> 1463149954.04347491 vbar (12.47395s) started
T02 << 1463149954.06288099 vbar (12.49335s) stopped
T02 >> 1463149954.06297207 XC 3D grid (14368.81868s) started
T02 >> 1463149954.54119396 van der Waals (13901.93069s) started
T02 >> 1463149954.64233994 semilocal (2795.84938s) started
T02 << 1463149960.02032804 semilocal (2801.22737s) stopped
T02 >> 1463149960.08905792 redistribute (1418.67080s) started
T02 << 1463149961.08569908 redistribute (1419.66744s) stopped
T02 >> 1463149961.08582211 libvdwxc nonlocal (9595.89909s) started
T02 << 1463149979.02262092 libvdwxc nonlocal (9613.83589s) stopped
T02 >> 1463149979.02269411 redistribute (1419.66748s) started
T02 << 1463149981.02165389 redistribute (1421.66644s) stopped
T02 << 1463149981.02269006 van der Waals (13928.41218s) stopped
T02 << 1463149981.43547392 XC 3D grid (14396.19118s) stopped
T02 >> 1463149981.43551612 Poisson (2585.11744s) started
T02 << 1463149985.82848501 Poisson (2589.51041s) stopped
T02 >> 1463149985.82858396 Hartree integrate/restrict (197.30366s) started
T02 << 1463149985.86597610 Hartree integrate/restrict (197.34105s) stopped
T02 >> 1463149985.86602807 Hartree integrate/restrict (197.34108s) started
T02 << 1463149986.22193694 Hartree integrate/restrict (197.69699s) stopped
T02 >> 1463149986.22201800 Atomic (5511.02666s) started
T02 >> 1463149986.22497106 XC Correction (0.01928s) started
T02 << 1463149986.22499204 XC Correction (0.01930s) stopped
T02 << 1463149999.25977612 Atomic (5524.06442s) stopped
T02 >> 1463149999.25990009 Communicate (4521.36620s) started
T02 << 1463150011.75462604 Communicate (4533.86093s) stopped
T02 << 1463150011.75466394 Hamiltonian (27253.97120s) stopped
T02 >> 1463150011.75468802 LCAO eigensolver (44135.64270s) started
T02 >> 1463150011.75470090 Potential matrix (921.82540s) started
T02 << 1463150013.18076110 Potential matrix (923.25146s) stopped
T02 >> 1463150013.18084502 DistributedAtomicCorrection (514.02818s) started
T02 << 1463150013.96957994 DistributedAtomicCorrection (514.81691s) stopped
T02 >> 1463150013.96969795 Distribute overlap matrix (4623.70019s) started
T02 >> 1463150013.96972203 blocked summation (3653.92839s) started
T02 << 1463150021.06172800 blocked summation (3661.02039s) stopped
T02 >> 1463150021.07156706 Scalapack redistribute (963.59127s) started
T02 << 1463150021.64097905 Scalapack redistribute (964.16069s) stopped
T02 << 1463150021.64107895 Distribute overlap matrix (4631.37158s) stopped
T02 >> 1463150021.64625597 Blacs Orbital Layouts (36272.40557s) started
T02 >> 1463150021.65478110 General diagonalize (36071.11782s) started
T02 << 1463150080.44966412 General diagonalize (36129.91270s) stopped
T02 >> 1463150080.44971395 Redistribute coefs (3.15359s) started
T02 << 1463150080.45530200 Redistribute coefs (3.15918s) stopped
T02 >> 1463150080.45534897 Send coefs to domains (192.61367s) started
T02 << 1463150080.55412292 Send coefs to domains (192.71245s) stopped
T02 << 1463150080.55460596 Blacs Orbital Layouts (36331.31392s) stopped
T02 >> 1463150080.55465698 Calculate projections (1800.57779s) started
T02 << 1463150083.37806296 Calculate projections (1803.40119s) stopped
T02 << 1463150083.37848711 LCAO eigensolver (44207.26650s) stopped
T02 >> 1463150084.58491898 Density (9825.75132s) started
T02 >> 1463150084.58493590 Pseudo density (8116.76633s) started
T02 >> 1463150084.58806610 Calculate density matrix (7412.80091s) started
T02 << 1463150098.83558202 Calculate density matrix (7427.04843s) stopped
T02 >> 1463150098.83566093 Construct density (693.51343s) started
T02 << 1463150100.16356206 Construct density (694.84133s) stopped
T02 >> 1463150100.18050694 Symmetrize density (0.04276s) started
T02 << 1463150100.18060088 Symmetrize density (0.04285s) stopped
T02 << 1463150100.18293309 Pseudo density (8132.36433s) stopped
T02 >> 1463150100.18299699 Atomic density matrices (1496.54610s) started
T02 << 1463150103.15232396 Atomic density matrices (1499.51543s) stopped
T02 >> 1463150103.15237999 Multipole moments (6.98483s) started
T02 << 1463150103.16880107 Multipole moments (7.00125s) stopped
T02 >> 1463150103.16882706 Normalize (3.29380s) started
T02 << 1463150103.17532396 Normalize (3.30030s) stopped
T02 >> 1463150103.17537189 Mix (202.11658s) started
T02 << 1463150103.58374000 Mix (202.52494s) stopped
T02 << 1463150103.58379793 Density (9844.75020s) stopped
T02 >> 1463150103.58383012 Hamiltonian (27253.97121s) started
T02 >> 1463150103.58384705 vbar (12.49340s) started
T02 << 1463150103.61534810 vbar (12.52490s) stopped
T02 >> 1463150103.61550307 XC 3D grid (14396.19121s) started
T02 >> 1463150104.07261705 van der Waals (13928.41221s) started
T02 >> 1463150104.18074012 semilocal (2801.22743s) started
T02 << 1463150109.63006902 semilocal (2806.67675s) stopped
T02 >> 1463150109.69994807 redistribute (1421.66650s) started
T02 << 1463150110.62032604 redistribute (1422.58687s) stopped
T02 >> 1463150110.62049794 libvdwxc nonlocal (9613.83594s) started
T02 << 1463150129.19402099 libvdwxc nonlocal (9632.40946s) stopped
T02 >> 1463150129.19410396 redistribute (1422.58691s) started
T02 << 1463150130.75605989 redistribute (1424.14887s) stopped
T02 << 1463150130.75716400 van der Waals (13955.09676s) stopped
T02 << 1463150131.17582297 XC 3D grid (14423.75153s) stopped
T02 >> 1463150131.17587399 Poisson (2589.51049s) started
T02 << 1463150135.55685806 Poisson (2593.89147s) stopped
T02 >> 1463150135.55696702 Hartree integrate/restrict (197.69703s) started
T02 << 1463150135.59843707 Hartree integrate/restrict (197.73850s) stopped
T02 >> 1463150135.59848809 Hartree integrate/restrict (197.73853s) started
T02 << 1463150135.92915106 Hartree integrate/restrict (198.06919s) stopped
T02 >> 1463150135.92923999 Atomic (5524.06444s) started
T02 >> 1463150135.93280005 XC Correction (0.01932s) started
T02 << 1463150135.93283391 XC Correction (0.01935s) stopped
T02 << 1463150148.65551901 Atomic (5536.79072s) stopped
T02 >> 1463150148.65566707 Communicate (4533.86095s) started
T02 << 1463150161.01359105 Communicate (4546.21888s) stopped
T02 << 1463150161.01363707 Hamiltonian (27311.40102s) stopped
T02 >> 1463150161.01366496 LCAO eigensolver (44207.26652s) started
T02 >> 1463150161.01367903 Potential matrix (923.25151s) started
T02 << 1463150162.43799710 Potential matrix (924.67583s) stopped
T02 >> 1463150162.43809891 DistributedAtomicCorrection (514.81695s) started
T02 << 1463150163.23124409 DistributedAtomicCorrection (515.61010s) stopped
T02 >> 1463150163.23138309 Distribute overlap matrix (4631.37159s) started
T02 >> 1463150163.23141003 blocked summation (3661.02043s) started
T02 << 1463150170.10901904 blocked summation (3667.89803s) stopped
T02 >> 1463150170.11817598 Scalapack redistribute (964.16075s) started
T02 << 1463150170.84130406 Scalapack redistribute (964.88387s) stopped
T02 << 1463150170.84139800 Distribute overlap matrix (4638.98160s) stopped
T02 >> 1463150170.84577799 Blacs Orbital Layouts (36331.31394s) started
T02 >> 1463150170.85418510 General diagonalize (36129.91275s) started
T02 << 1463150225.10768700 General diagonalize (36184.16625s) stopped
T02 >> 1463150225.10773110 Redistribute coefs (3.15921s) started
T02 << 1463150225.11309910 Redistribute coefs (3.16458s) stopped
T02 >> 1463150225.11313891 Send coefs to domains (192.71249s) started
T02 << 1463150225.34316897 Send coefs to domains (192.94252s) stopped
T02 << 1463150225.34363604 Blacs Orbital Layouts (36385.81180s) stopped
T02 >> 1463150225.34367490 Calculate projections (1803.40125s) started
T02 << 1463150228.16956496 Calculate projections (1806.22714s) stopped
T02 << 1463150228.16978598 LCAO eigensolver (44274.42264s) stopped
T02 << 1463150229.34529710 SCF-cycle (82222.33721s) stopped
T02 >> 1463150233.73456693 Force calculation (10678.21183s) started
T02 >> 1463150233.73460197 LCAO forces (8608.78155s) started
T02 >> 1463150233.73493791 Initial (0.00280s) started
T02 << 1463150233.73494911 Initial (0.00282s) stopped
T02 >> 1463150233.74236107 Get density matrix (4591.26769s) started
T02 << 1463150242.92141104 Get density matrix (4600.44674s) stopped
T02 >> 1463150242.92145300 Potential (1195.96828s) started
T02 << 1463150252.61019397 Potential (1205.65703s) stopped
T02 >> 1463150252.61025810 Get density matrix (4600.44677s) started
T02 << 1463150280.60917711 Get density matrix (4628.44569s) stopped
T02 >> 1463150280.60923910 Prepare TCI loop (341.15140s) started
T02 >> 1463150280.60984397 Get neighbors (268.97964s) started
T02 << 1463150282.71313190 Get neighbors (271.08293s) stopped
T02 >> 1463150282.71395707 broadcast dH (72.02737s) started
T02 << 1463150283.70977902 broadcast dH (73.02319s) stopped
T02 << 1463150283.70982194 Prepare TCI loop (344.25198s) stopped
T02 >> 1463150283.70984101 Not so complicated loop (795.85619s) started
T02 << 1463150290.01300097 Not so complicated loop (802.15935s) stopped
T02 >> 1463150290.13627601 Complicated loop (1665.37509s) started
T02 << 1463150303.49249411 Complicated loop (1678.73131s) stopped
T02 >> 1463150303.50269008 Wait for sum (0.01348s) started
T02 << 1463150303.50277710 Wait for sum (0.01357s) stopped
T02 << 1463150303.50279093 LCAO forces (8678.54974s) stopped
T02 << 1463150321.04333496 Force calculation (10765.52060s) stopped
T02 >> 1463150321.06202102 Initialization (18095.10444s) started
T02 << 1463150321.06220007 Initialization (18095.10462s) stopped
T02 >> 1463150321.06250811 Initialization (18095.10464s) started
T02 << 1463150321.06264901 Initialization (18095.10478s) stopped
T02 >> 1463150321.06278205 Initialization (18095.10480s) started
T02 << 1463150321.06291389 Initialization (18095.10493s) stopped
T02 >> 1463150341.42239189 Initialization (18095.10495s) started
T02 >> 1463150341.52679110 Basic WFS set positions (18.08196s) started
T02 >> 1463150341.52681708 Redistribute (0.05173s) started
T02 << 1463150341.52695107 Redistribute (0.05186s) stopped
T02 << 1463150341.70257807 Basic WFS set positions (18.25775s) stopped
T02 >> 1463150341.70263004 Basis functions set positions (282.83472s) started
T02 << 1463150344.12916207 Basis functions set positions (285.26125s) stopped
T02 >> 1463150344.13235497 TCI: Calculate S, T, P (2664.69659s) started
T02 << 1463150367.71993494 TCI: Calculate S, T, P (2688.28417s) stopped
T02 >> 1463150367.72005391 blocked summation (5198.77490s) started
T02 << 1463150419.60237694 blocked summation (5250.65722s) stopped
T02 >> 1463150419.61127496 Scalapack redistribute (651.14817s) started
T02 << 1463150424.68875408 Scalapack redistribute (656.22565s) stopped
T02 >> 1463150424.68979502 blocked summation (5250.65725s) started
T02 << 1463150425.74988890 blocked summation (5251.71735s) stopped
T02 >> 1463150425.75945807 Scalapack redistribute (656.22571s) started
T02 << 1463150426.05683088 Scalapack redistribute (656.52309s) stopped
T02 >> 1463150426.05907893 Redistribute (0.18533s) started
T02 << 1463150426.05987000 Redistribute (0.18612s) stopped
T02 >> 1463150427.99859595 Redistribute (0.18614s) started
T02 << 1463150427.99920297 Redistribute (0.18674s) stopped
T02 >> 1463150428.01217389 LCAO WFS Initialize (9029.48444s) started
T02 >> 1463150428.01225090 Density initialize from wavefunctions (1786.13293s) started
T02 >> 1463150428.01800394 Calculate density matrix (1225.17378s) started
T02 << 1463150437.93828511 Calculate density matrix (1235.09406s) stopped
T02 >> 1463150437.93833590 Construct density (164.40450s) started
T02 << 1463150439.26421404 Construct density (165.73038s) stopped
T02 >> 1463150439.27864909 Symmetrize density (0.01006s) started
T02 << 1463150439.27871108 Symmetrize density (0.01012s) stopped
T02 << 1463150442.42762208 Density initialize from wavefunctions (1800.54830s) stopped
T02 >> 1463150442.42790604 Hamiltonian (7242.33299s) started
T02 >> 1463150442.42792392 vbar (3.02744s) started
T02 << 1463150442.44641590 vbar (3.04593s) stopped
T02 >> 1463150442.44652891 XC 3D grid (3443.69022s) started
T02 >> 1463150442.93657994 van der Waals (3331.82641s) started
T02 >> 1463150443.04099011 semilocal (676.34652s) started
T02 << 1463150448.51710701 semilocal (681.82264s) stopped
T02 >> 1463150448.58612990 redistribute (330.58336s) started
T02 << 1463150449.47998190 redistribute (331.47721s) stopped
T02 >> 1463150449.48002601 libvdwxc nonlocal (2302.97518s) started
T02 << 1463150467.43392897 libvdwxc nonlocal (2320.92908s) stopped
T02 >> 1463150467.43399906 redistribute (331.47724s) started
T02 << 1463150469.35990095 redistribute (333.40315s) stopped
T02 << 1463150469.36115098 van der Waals (3358.25098s) stopped
T02 << 1463150469.77887607 XC 3D grid (3471.02256s) stopped
T02 >> 1463150469.77891803 Poisson (1250.42695s) started
T02 << 1463150479.52402210 Poisson (1260.17205s) stopped
T02 >> 1463150479.52411795 Hartree integrate/restrict (47.47169s) started
T02 << 1463150479.56243300 Hartree integrate/restrict (47.51001s) stopped
T02 >> 1463150479.56254292 Hartree integrate/restrict (47.51008s) started
T02 << 1463150479.90677190 Hartree integrate/restrict (47.85431s) stopped
T02 >> 1463150479.90685296 Atomic (1388.50489s) started
T02 >> 1463150479.91045594 XC Correction (0.00490s) started
T02 << 1463150479.91047597 XC Correction (0.00492s) stopped
T02 << 1463150492.83545494 Atomic (1401.43349s) stopped
T02 >> 1463150492.83564997 Communicate (1109.14169s) started
T02 << 1463150506.36429405 Communicate (1122.67034s) stopped
T02 << 1463150506.36433101 Hamiltonian (7306.26942s) stopped
T02 << 1463150506.36434388 LCAO WFS Initialize (9107.83661s) stopped
T02 << 1463150506.37688303 Initialization (18260.05944s) stopped
T02 >> 1463150506.40491796 SCF-cycle (82222.33723s) started
T02 >> 1463150506.40497494 LCAO eigensolver (44274.42266s) started
T02 >> 1463150506.40498900 Potential matrix (924.67589s) started
T02 << 1463150507.83162403 Potential matrix (926.10252s) stopped
T02 >> 1463150507.83169603 DistributedAtomicCorrection (515.61014s) started
T02 << 1463150508.61255097 DistributedAtomicCorrection (516.39099s) stopped
T02 >> 1463150508.61266899 Distribute overlap matrix (4638.98162s) started
T02 >> 1463150508.61269307 blocked summation (3667.89807s) started
T02 << 1463150516.28871393 blocked summation (3675.57409s) stopped
T02 >> 1463150516.29835200 Scalapack redistribute (964.88392s) started
T02 << 1463150516.59077597 Scalapack redistribute (965.17634s) stopped
T02 << 1463150516.59084511 Distribute overlap matrix (4646.95979s) stopped
T02 >> 1463150516.59600306 Blacs Orbital Layouts (36385.81181s) started
T02 >> 1463150516.60392404 General diagonalize (36184.16629s) started
T02 << 1463150570.02831793 General diagonalize (36237.59068s) stopped
T02 >> 1463150570.02836108 Redistribute coefs (3.16461s) started
T02 << 1463150570.03309894 Redistribute coefs (3.16935s) stopped
T02 >> 1463150570.03313804 Send coefs to domains (192.94256s) started
T02 << 1463150570.16955090 Send coefs to domains (193.07897s) stopped
T02 << 1463150570.16982293 Blacs Orbital Layouts (36439.38563s) stopped
T02 >> 1463150570.16986203 Calculate projections (1806.22720s) started
T02 << 1463150572.98793888 Calculate projections (1809.04528s) stopped
T02 << 1463150572.98829699 LCAO eigensolver (44341.00598s) stopped
T02 >> 1463150574.16361690 Density (9844.75022s) started
T02 >> 1463150574.16363597 Pseudo density (8132.36438s) started
T02 >> 1463150574.16613293 Calculate density matrix (7427.04848s) started
T02 << 1463150588.76758099 Calculate density matrix (7441.64992s) stopped
T02 >> 1463150588.76763797 Construct density (694.84139s) started
T02 << 1463150590.09297991 Construct density (696.16674s) stopped
T02 >> 1463150590.10776997 Symmetrize density (0.04287s) started
T02 << 1463150590.10782695 Symmetrize density (0.04293s) stopped
T02 << 1463150590.10968399 Pseudo density (8148.31043s) stopped
T02 >> 1463150590.10974193 Atomic density matrices (1499.51546s) started
T02 << 1463150592.98469806 Atomic density matrices (1502.39041s) stopped
T02 >> 1463150592.98474789 Multipole moments (7.00127s) started
T02 << 1463150593.00143003 Multipole moments (7.01795s) stopped
T02 >> 1463150593.00145411 Normalize (3.30033s) started
T02 << 1463150593.00723100 Normalize (3.30611s) stopped
T02 >> 1463150593.00729609 Mix (202.52500s) started
T02 << 1463150593.36695194 Mix (202.88466s) stopped
T02 << 1463150593.36702490 Density (9863.95363s) stopped
T02 >> 1463150593.36705709 Hamiltonian (27311.40103s) started
T02 >> 1463150593.36707306 vbar (12.52500s) started
T02 << 1463150593.39140105 vbar (12.54933s) stopped
T02 >> 1463150593.39153004 XC 3D grid (14423.75157s) started
T02 >> 1463150593.85480404 van der Waals (13955.09680s) started
T02 >> 1463150593.96293306 semilocal (2806.67681s) started
T02 << 1463150599.46181798 semilocal (2812.17570s) stopped
T02 >> 1463150599.53190589 redistribute (1424.14893s) started
T02 << 1463150600.42702007 redistribute (1425.04404s) stopped
T02 >> 1463150600.42719889 libvdwxc nonlocal (9632.40952s) started
T02 << 1463150619.00148106 libvdwxc nonlocal (9650.98380s) stopped
T02 >> 1463150619.00156689 redistribute (1425.04408s) started
T02 << 1463150620.63745809 redistribute (1426.67997s) stopped
T02 << 1463150620.63922000 van der Waals (13981.88121s) stopped
T02 << 1463150621.04765892 XC 3D grid (14451.40770s) stopped
T02 >> 1463150621.04771209 Poisson (2593.89156s) started
T02 << 1463150625.50210690 Poisson (2598.34595s) stopped
T02 >> 1463150625.50219989 Hartree integrate/restrict (198.06923s) started
T02 << 1463150625.54591107 Hartree integrate/restrict (198.11294s) stopped
T02 >> 1463150625.54600811 Hartree integrate/restrict (198.11300s) started
T02 << 1463150625.87633491 Hartree integrate/restrict (198.44333s) stopped
T02 >> 1463150625.87643409 Atomic (5536.79074s) started
T02 >> 1463150625.88003993 XC Correction (0.01937s) started
T02 << 1463150625.88006902 XC Correction (0.01940s) stopped
T02 << 1463150638.78991508 Atomic (5549.70422s) stopped
T02 >> 1463150638.79008603 Communicate (4546.21891s) started
T02 << 1463150652.30210495 Communicate (4559.73093s) stopped
T02 << 1463150652.30213189 Hamiltonian (27370.33611s) stopped
T02 >> 1463150652.30215502 LCAO eigensolver (44341.00600s) started
T02 >> 1463150652.30216694 Potential matrix (926.10256s) started
T02 << 1463150653.72821403 Potential matrix (927.52861s) stopped
T02 >> 1463150653.72830200 DistributedAtomicCorrection (516.39103s) started
T02 << 1463150654.50984812 DistributedAtomicCorrection (517.17258s) stopped
T02 >> 1463150654.50998712 Distribute overlap matrix (4646.95980s) started
T02 >> 1463150654.51001310 blocked summation (3675.57413s) started
T02 << 1463150662.18523002 blocked summation (3683.24934s) stopped
T02 >> 1463150662.19465089 Scalapack redistribute (965.17639s) started
T02 << 1463150662.49206400 Scalapack redistribute (965.47380s) stopped
T02 << 1463150662.49219394 Distribute overlap matrix (4654.94201s) stopped
T02 >> 1463150662.49695301 Blacs Orbital Layouts (36439.38566s) started
T02 >> 1463150662.50459790 General diagonalize (36237.59071s) started
T02 << 1463150718.26216698 General diagonalize (36293.34828s) stopped
T02 >> 1463150718.26221895 Redistribute coefs (3.16938s) started
T02 << 1463150718.26734090 Redistribute coefs (3.17450s) stopped
T02 >> 1463150718.26738906 Send coefs to domains (193.07900s) started
T02 << 1463150718.45592904 Send coefs to domains (193.26754s) stopped
T02 << 1463150718.45612502 Blacs Orbital Layouts (36495.34483s) stopped
T02 >> 1463150718.45617390 Calculate projections (1809.04533s) started
T02 << 1463150721.28054810 Calculate projections (1811.86970s) stopped
T02 << 1463150721.28092003 LCAO eigensolver (44409.98476s) stopped
T02 >> 1463150722.44997501 Density (9863.95364s) started
T02 >> 1463150722.44999194 Pseudo density (8148.31047s) started
T02 >> 1463150722.45251393 Calculate density matrix (7441.64996s) started
T02 << 1463150736.69118810 Calculate density matrix (7455.88863s) stopped
T02 >> 1463150736.69125104 Construct density (696.16678s) started
T02 << 1463150738.01944804 Construct density (697.49498s) stopped
T02 >> 1463150738.03530598 Symmetrize density (0.04295s) started
T02 << 1463150738.03537393 Symmetrize density (0.04301s) stopped
T02 << 1463150738.03768206 Pseudo density (8163.89816s) stopped
T02 >> 1463150738.03775191 Atomic density matrices (1502.39044s) started
T02 << 1463150741.00754309 Atomic density matrices (1505.36023s) stopped
T02 >> 1463150741.00759912 Multipole moments (7.01796s) started
T02 << 1463150741.02363801 Multipole moments (7.03400s) stopped
T02 >> 1463150741.02366590 Normalize (3.30616s) started
T02 << 1463150741.02974391 Normalize (3.31224s) stopped
T02 >> 1463150741.02979112 Mix (202.88473s) started
T02 << 1463150741.41510105 Mix (203.27004s) stopped
T02 << 1463150741.41513801 Density (9882.91880s) stopped
T02 >> 1463150741.41516399 Hamiltonian (27370.33612s) started
T02 >> 1463150741.41517997 vbar (12.54940s) started
T02 << 1463150741.44658399 vbar (12.58081s) stopped
T02 >> 1463150741.44674993 XC 3D grid (14451.40774s) started
T02 >> 1463150741.89423108 van der Waals (13981.88128s) started
T02 >> 1463150742.00204110 semilocal (2812.17578s) started
T02 << 1463150747.45316410 semilocal (2817.62690s) stopped
T02 >> 1463150747.52075696 redistribute (1426.68008s) started
T02 << 1463150748.44716907 redistribute (1427.60649s) stopped
T02 >> 1463150748.44734311 libvdwxc nonlocal (9650.98386s) started
T02 << 1463150767.17251897 libvdwxc nonlocal (9669.70904s) stopped
T02 >> 1463150767.17259908 redistribute (1427.60653s) started
T02 << 1463150768.77987504 redistribute (1429.21380s) stopped
T02 << 1463150768.78106689 van der Waals (14008.76811s) stopped
T02 << 1463150769.20213199 XC 3D grid (14479.16312s) stopped
T02 >> 1463150769.20218301 Poisson (2598.34603s) started
T02 << 1463150773.67634702 Poisson (2602.82019s) stopped
T02 >> 1463150773.67646289 Hartree integrate/restrict (198.44338s) started
T02 << 1463150773.71916890 Hartree integrate/restrict (198.48608s) stopped
T02 >> 1463150773.71928096 Hartree integrate/restrict (198.48616s) started
T02 << 1463150774.08788490 Hartree integrate/restrict (198.85477s) stopped
T02 >> 1463150774.08798504 Atomic (5549.70425s) started
T02 >> 1463150774.09140611 XC Correction (0.01941s) started
T02 << 1463150774.09143209 XC Correction (0.01944s) stopped
T02 << 1463150787.00930691 Atomic (5562.62557s) stopped
T02 >> 1463150787.00945497 Communicate (4559.73094s) started
T02 << 1463150800.76507497 Communicate (4573.48656s) stopped
T02 << 1463150800.76510692 Hamiltonian (27429.68606s) stopped
T02 >> 1463150800.76513100 LCAO eigensolver (44409.98478s) started
T02 >> 1463150800.76514411 Potential matrix (927.52866s) started
T02 << 1463150802.19324708 Potential matrix (928.95676s) stopped
T02 >> 1463150802.19333506 DistributedAtomicCorrection (517.17262s) started
T02 << 1463150802.98298407 DistributedAtomicCorrection (517.96227s) stopped
T02 >> 1463150802.98313308 Distribute overlap matrix (4654.94202s) started
T02 >> 1463150802.98316002 blocked summation (3683.24938s) started
T02 << 1463150810.80040789 blocked summation (3691.06663s) stopped
T02 >> 1463150810.80934405 Scalapack redistribute (965.47388s) started
T02 << 1463150811.10404897 Scalapack redistribute (965.76858s) stopped
T02 << 1463150811.10416293 Distribute overlap matrix (4663.06305s) stopped
T02 >> 1463150811.10857201 Blacs Orbital Layouts (36495.34485s) started
T02 >> 1463150811.11631489 General diagonalize (36293.34832s) started
T02 << 1463150865.98014903 General diagonalize (36348.21216s) stopped
T02 >> 1463150865.98020196 Redistribute coefs (3.17454s) started
T02 << 1463150865.98545003 Redistribute coefs (3.17979s) stopped
T02 >> 1463150865.98549795 Send coefs to domains (193.26759s) started
T02 << 1463150866.24604797 Send coefs to domains (193.52814s) stopped
T02 << 1463150866.24632597 Blacs Orbital Layouts (36550.48260s) stopped
T02 >> 1463150866.24638391 Calculate projections (1811.86977s) started
T02 << 1463150869.07017708 Calculate projections (1814.69356s) stopped
T02 << 1463150869.07038808 LCAO eigensolver (44478.29004s) stopped
T02 >> 1463150870.27526689 Density (9882.91881s) started
T02 >> 1463150870.27528310 Pseudo density (8163.89822s) started
T02 >> 1463150870.27857494 Calculate density matrix (7455.88868s) started
T02 << 1463150884.54426908 Calculate density matrix (7470.15437s) stopped
T02 >> 1463150884.54433799 Construct density (697.49504s) started
T02 << 1463150885.87388206 Construct density (698.82458s) stopped
T02 >> 1463150885.89026093 Symmetrize density (0.04306s) started
T02 << 1463150885.89033008 Symmetrize density (0.04313s) stopped
T02 << 1463150885.89264011 Pseudo density (8179.51558s) stopped
T02 >> 1463150885.89271092 Atomic density matrices (1505.36026s) started
T02 << 1463150888.76341891 Atomic density matrices (1508.23097s) stopped
T02 >> 1463150888.76347494 Multipole moments (7.03402s) started
T02 << 1463150888.77977800 Multipole moments (7.05032s) stopped
T02 >> 1463150888.77980304 Normalize (3.31227s) started
T02 << 1463150888.78860307 Normalize (3.32107s) stopped
T02 >> 1463150888.78866601 Mix (203.27007s) started
T02 << 1463150889.21624088 Mix (203.69765s) stopped
T02 << 1463150889.21630001 Density (9901.85985s) stopped
T02 >> 1463150889.21632910 Hamiltonian (27429.68607s) started
T02 >> 1463150889.21634293 vbar (12.58091s) started
T02 << 1463150889.23424911 vbar (12.59881s) stopped
T02 >> 1463150889.23434997 XC 3D grid (14479.16316s) started
T02 >> 1463150889.70315909 van der Waals (14008.76815s) started
T02 >> 1463150889.80839992 semilocal (2817.62698s) started
T02 << 1463150895.31566191 semilocal (2823.13425s) stopped
T02 >> 1463150895.38431191 redistribute (1429.21385s) started
T02 << 1463150896.27435493 redistribute (1430.10390s) stopped
T02 >> 1463150896.27448797 libvdwxc nonlocal (9669.70909s) started
T02 << 1463150915.17361903 libvdwxc nonlocal (9688.60822s) stopped
T02 >> 1463150915.17369199 redistribute (1430.10393s) started
T02 << 1463150917.17095590 redistribute (1432.10119s) stopped
T02 << 1463150917.17263699 van der Waals (14036.23762s) stopped
T02 << 1463150917.59038997 XC 3D grid (14507.51920s) stopped
T02 >> 1463150917.59043288 Poisson (2602.82028s) started
T02 << 1463150922.05867290 Poisson (2607.28852s) stopped
T02 >> 1463150922.05873394 Hartree integrate/restrict (198.85481s) started
T02 << 1463150922.09645295 Hartree integrate/restrict (198.89253s) stopped
T02 >> 1463150922.09654307 Hartree integrate/restrict (198.89259s) started
T02 << 1463150922.44237900 Hartree integrate/restrict (199.23842s) stopped
T02 >> 1463150922.44248295 Atomic (5562.62560s) started
T02 >> 1463150922.44551706 XC Correction (0.01945s) started
T02 << 1463150922.44553494 XC Correction (0.01947s) stopped
T02 << 1463150935.33964801 Atomic (5575.52276s) stopped
T02 >> 1463150935.33977795 Communicate (4573.48658s) started
T02 << 1463150949.07350302 Communicate (4587.22031s) stopped
T02 << 1463150949.07354307 Hamiltonian (27489.54329s) stopped
T02 >> 1463150949.07356906 LCAO eigensolver (44478.29006s) started
T02 >> 1463150949.07358193 Potential matrix (928.95681s) started
T02 << 1463150950.50138402 Potential matrix (930.38462s) stopped
T02 >> 1463150950.50145602 DistributedAtomicCorrection (517.96231s) started
T02 << 1463150951.29344511 DistributedAtomicCorrection (518.75430s) stopped
T02 >> 1463150951.29357004 Distribute overlap matrix (4663.06307s) started
T02 >> 1463150951.29359388 blocked summation (3691.06667s) started
T02 << 1463150959.01318312 blocked summation (3698.78626s) stopped
T02 >> 1463150959.02248311 Scalapack redistribute (965.76864s) started
T02 << 1463150959.31736398 Scalapack redistribute (966.06352s) stopped
T02 << 1463150959.31746602 Distribute overlap matrix (4671.08696s) stopped
T02 >> 1463150959.32162905 Blacs Orbital Layouts (36550.48262s) started
T02 >> 1463150959.32932901 General diagonalize (36348.21220s) started
T02 << 1463151014.73405790 General diagonalize (36403.61693s) stopped
T02 >> 1463151014.73411012 Redistribute coefs (3.17983s) started
T02 << 1463151014.73946810 Redistribute coefs (3.18519s) stopped
T02 >> 1463151014.73951602 Send coefs to domains (193.52819s) started
T02 << 1463151014.88929701 Send coefs to domains (193.67797s) stopped
T02 << 1463151014.88963103 Blacs Orbital Layouts (36606.05063s) stopped
T02 >> 1463151014.88968396 Calculate projections (1814.69362s) started
T02 << 1463151017.71645403 Calculate projections (1817.52039s) stopped
T02 << 1463151017.71669602 LCAO eigensolver (44546.93318s) stopped
T02 >> 1463151018.89743996 Density (9901.85986s) started
T02 >> 1463151018.89745593 Pseudo density (8179.51563s) started
T02 >> 1463151018.90089011 Calculate density matrix (7470.15442s) started
T02 << 1463151034.00782299 Calculate density matrix (7485.26135s) stopped
T02 >> 1463151034.00791502 Construct density (698.82465s) started
T02 << 1463151035.32784295 Construct density (700.14457s) stopped
T02 >> 1463151035.34394598 Symmetrize density (0.04315s) started
T02 << 1463151035.34401488 Symmetrize density (0.04321s) stopped
T02 << 1463151035.34629393 Pseudo density (8195.96447s) stopped
T02 >> 1463151035.34636092 Atomic density matrices (1508.23100s) started
T02 << 1463151038.33261800 Atomic density matrices (1511.21726s) stopped
T02 >> 1463151038.33267593 Multipole moments (7.05034s) started
T02 << 1463151038.34897995 Multipole moments (7.06664s) stopped
T02 >> 1463151038.34900403 Normalize (3.32112s) started
T02 << 1463151038.35629392 Normalize (3.32841s) stopped
T02 >> 1463151038.35634494 Mix (203.69770s) started
T02 << 1463151038.80018902 Mix (204.14155s) stopped
T02 << 1463151038.80024409 Density (9921.76266s) stopped
T02 >> 1463151038.80027390 Hamiltonian (27489.54330s) started
T02 >> 1463151038.80029011 vbar (12.59887s) started
T02 << 1463151038.82375908 vbar (12.62234s) stopped
T02 >> 1463151038.82388711 XC 3D grid (14507.51923s) started
T02 >> 1463151039.30555105 van der Waals (14036.23769s) started
T02 >> 1463151039.41331410 semilocal (2823.13429s) started
T02 << 1463151044.82359695 semilocal (2828.54457s) stopped
T02 >> 1463151044.89492607 redistribute (1432.10125s) started
T02 << 1463151045.84831500 redistribute (1433.05464s) stopped
T02 >> 1463151045.84849000 libvdwxc nonlocal (9688.60828s) started
T02 << 1463151064.92803097 libvdwxc nonlocal (9707.68782s) stopped
T02 >> 1463151064.92811489 redistribute (1433.05468s) started
T02 << 1463151066.50706601 redistribute (1434.63363s) stopped
T02 << 1463151066.50889707 van der Waals (14063.44103s) stopped
T02 << 1463151066.92817497 XC 3D grid (14535.62352s) stopped
T02 >> 1463151066.92822599 Poisson (2607.28856s) started
T02 << 1463151071.33302498 Poisson (2611.69336s) stopped
T02 >> 1463151071.33309698 Hartree integrate/restrict (199.23847s) started
T02 << 1463151071.37898588 Hartree integrate/restrict (199.28436s) stopped
T02 >> 1463151071.37906003 Hartree integrate/restrict (199.28441s) started
T02 << 1463151071.70318198 Hartree integrate/restrict (199.60853s) stopped
T02 >> 1463151071.70326900 Atomic (5575.52279s) started
T02 >> 1463151071.70672798 XC Correction (0.01948s) started
T02 << 1463151071.70675802 XC Correction (0.01951s) stopped
T02 << 1463151084.10555196 Atomic (5587.92507s) stopped
T02 >> 1463151084.10570502 Communicate (4587.22034s) started
T02 << 1463151097.98510599 Communicate (4601.09974s) stopped
T02 << 1463151097.98514605 Hamiltonian (27548.72817s) stopped
T02 >> 1463151097.98517299 LCAO eigensolver (44546.93320s) started
T02 >> 1463151097.98518705 Potential matrix (930.38466s) started
T02 << 1463151099.40657401 Potential matrix (931.80604s) stopped
T02 >> 1463151099.40667796 DistributedAtomicCorrection (518.75434s) started
T02 << 1463151100.18414307 DistributedAtomicCorrection (519.53180s) stopped
T02 >> 1463151100.18428802 Distribute overlap matrix (4671.08698s) started
T02 >> 1463151100.18431497 blocked summation (3698.78629s) started
T02 << 1463151108.35008788 blocked summation (3706.95206s) stopped
T02 >> 1463151108.35955191 Scalapack redistribute (966.06358s) started
T02 << 1463151108.64911294 Scalapack redistribute (966.35314s) stopped
T02 << 1463151108.64919305 Distribute overlap matrix (4679.55188s) stopped
T02 >> 1463151108.65391707 Blacs Orbital Layouts (36606.05065s) started
T02 >> 1463151108.66166711 General diagonalize (36403.61697s) started
T02 << 1463151167.08163905 General diagonalize (36462.03694s) stopped
T02 >> 1463151167.08168292 Redistribute coefs (3.18522s) started
T02 << 1463151167.08662701 Redistribute coefs (3.19017s) stopped
T02 >> 1463151167.08666611 Send coefs to domains (193.67806s) started
T02 << 1463151167.22806501 Send coefs to domains (193.81946s) stopped
T02 << 1463151167.22832298 Blacs Orbital Layouts (36664.62505s) stopped
T02 >> 1463151167.22836304 Calculate projections (1817.52045s) started
T02 << 1463151170.05385399 Calculate projections (1820.34594s) stopped
T02 << 1463151170.05427003 LCAO eigensolver (44619.00230s) stopped
T02 << 1463151171.26003695 SCF-cycle (82887.19235s) stopped
T02 >> 1463151175.73217297 Force calculation (10765.52062s) started
T02 >> 1463151175.73220897 LCAO forces (8678.54975s) started
T02 >> 1463151175.73254204 Initial (0.00283s) started
T02 << 1463151175.73255301 Initial (0.00284s) stopped
T02 >> 1463151175.73990893 Get density matrix (4628.44573s) started
T02 << 1463151184.92952394 Get density matrix (4637.63534s) stopped
T02 >> 1463151184.92958689 Potential (1205.65707s) started
T02 << 1463151194.64243293 Potential (1215.36992s) stopped
T02 >> 1463151194.64249706 Get density matrix (4637.63539s) started
T02 << 1463151222.71038699 Get density matrix (4665.70328s) stopped
T02 >> 1463151222.71045494 Prepare TCI loop (344.25199s) started
T02 >> 1463151222.71110606 Get neighbors (271.08297s) started
T02 << 1463151224.79941702 Get neighbors (273.17128s) stopped
T02 >> 1463151224.80035710 broadcast dH (73.02322s) started
T02 << 1463151225.82086897 broadcast dH (74.04373s) stopped
T02 << 1463151225.82091188 Prepare TCI loop (347.36245s) stopped
T02 >> 1463151225.82093191 Not so complicated loop (802.15938s) started
T02 << 1463151232.11369300 Not so complicated loop (808.45214s) stopped
T02 >> 1463151232.24191689 Complicated loop (1678.73134s) started
T02 << 1463151245.54198599 Complicated loop (1692.03141s) stopped
T02 >> 1463151245.55226994 Wait for sum (0.01358s) started
T02 << 1463151245.55236006 Wait for sum (0.01367s) stopped
T02 << 1463151245.55237508 LCAO forces (8748.36992s) stopped
T02 << 1463151264.54325509 Force calculation (10854.33171s) stopped
T02 >> 1463151264.56183100 Initialization (18260.05946s) started
T02 << 1463151264.56201005 Initialization (18260.05963s) stopped
T02 >> 1463151264.56225991 Initialization (18260.05965s) started
T02 << 1463151264.56239796 Initialization (18260.05979s) stopped
T02 >> 1463151264.56253195 Initialization (18260.05981s) started
T02 << 1463151264.56267405 Initialization (18260.05995s) stopped
T02 >> 1463151284.87158704 Initialization (18260.05997s) started
T02 >> 1463151284.97928905 Basic WFS set positions (18.25778s) started
T02 >> 1463151284.97931290 Redistribute (0.05187s) started
T02 << 1463151284.97944403 Redistribute (0.05201s) stopped
T02 << 1463151285.15489507 Basic WFS set positions (18.43338s) stopped
T02 >> 1463151285.15494299 Basis functions set positions (285.26128s) started
T02 << 1463151287.59770203 Basis functions set positions (287.70404s) stopped
T02 >> 1463151287.60159707 TCI: Calculate S, T, P (2688.28420s) started
T02 << 1463151310.88684607 TCI: Calculate S, T, P (2711.56945s) stopped
T02 >> 1463151310.88696408 blocked summation (5251.71738s) started
T02 << 1463151365.46811295 blocked summation (5306.29853s) stopped
T02 >> 1463151365.47699904 Scalapack redistribute (656.52314s) started
T02 << 1463151371.33093500 Scalapack redistribute (662.37707s) stopped
T02 >> 1463151371.33192301 blocked summation (5306.29856s) started
T02 << 1463151372.36747003 blocked summation (5307.33411s) stopped
T02 >> 1463151372.37691808 Scalapack redistribute (662.37713s) started
T02 << 1463151372.66814089 Scalapack redistribute (662.66835s) stopped
T02 >> 1463151372.67014599 Redistribute (0.18676s) started
T02 << 1463151372.67093492 Redistribute (0.18755s) stopped
T02 >> 1463151374.64976597 Redistribute (0.18756s) started
T02 << 1463151374.65040803 Redistribute (0.18821s) stopped
T02 >> 1463151374.66381097 LCAO WFS Initialize (9107.83662s) started
T02 >> 1463151374.66388011 Density initialize from wavefunctions (1800.54836s) started
T02 >> 1463151374.66894007 Calculate density matrix (1235.09410s) started
T02 << 1463151384.65968800 Calculate density matrix (1245.08485s) stopped
T02 >> 1463151384.65973902 Construct density (165.73043s) started
T02 << 1463151385.98608088 Construct density (167.05677s) stopped
T02 >> 1463151386.00042701 Symmetrize density (0.01013s) started
T02 << 1463151386.00048709 Symmetrize density (0.01019s) stopped
T02 << 1463151389.13998199 Density initialize from wavefunctions (1815.02446s) stopped
T02 >> 1463151389.14082599 Hamiltonian (7306.26944s) started
T02 >> 1463151389.14088511 vbar (3.04600s) started
T02 << 1463151389.16958404 vbar (3.07469s) stopped
T02 >> 1463151389.16974092 XC 3D grid (3471.02260s) started
T02 >> 1463151389.65823293 van der Waals (3358.25102s) started
T02 >> 1463151389.76272893 semilocal (681.82272s) started
T02 << 1463151395.23223805 semilocal (687.29223s) stopped
T02 >> 1463151395.30050993 redistribute (333.40320s) started
T02 << 1463151396.21952510 redistribute (334.32221s) stopped
T02 >> 1463151396.21956801 libvdwxc nonlocal (2320.92914s) started
T02 << 1463151414.66003108 libvdwxc nonlocal (2339.36960s) stopped
T02 >> 1463151414.66010308 redistribute (334.32224s) started
T02 << 1463151416.59422207 redistribute (336.25636s) stopped
T02 << 1463151416.59591603 van der Waals (3385.18870s) stopped
T02 << 1463151417.01779890 XC 3D grid (3498.87066s) stopped
T02 >> 1463151417.01783991 Poisson (1260.17213s) started
T02 << 1463151426.44730711 Poisson (1269.60159s) stopped
T02 >> 1463151426.44740391 Hartree integrate/restrict (47.85435s) started
T02 << 1463151426.48593211 Hartree integrate/restrict (47.89288s) stopped
T02 >> 1463151426.48600101 Hartree integrate/restrict (47.89292s) started
T02 << 1463151426.81964493 Hartree integrate/restrict (48.22656s) stopped
T02 >> 1463151426.81971908 Atomic (1401.43352s) started
T02 >> 1463151426.82345605 XC Correction (0.00493s) started
T02 << 1463151426.82348108 XC Correction (0.00495s) stopped
T02 << 1463151439.81564212 Atomic (1414.42944s) stopped
T02 >> 1463151439.81583500 Communicate (1122.67036s) started
T02 << 1463151452.55904794 Communicate (1135.41357s) stopped
T02 << 1463151452.55907297 Hamiltonian (7369.68769s) stopped
T02 << 1463151452.55908489 LCAO WFS Initialize (9185.73190s) stopped
T02 << 1463151452.57092309 Initialization (18427.75930s) stopped
T02 >> 1463151452.59897089 SCF-cycle (82887.19237s) started
T02 >> 1463151452.59902811 LCAO eigensolver (44619.00232s) started
T02 >> 1463151452.59904099 Potential matrix (931.80610s) started
T02 << 1463151454.02049398 Potential matrix (933.22755s) stopped
T02 >> 1463151454.02056193 DistributedAtomicCorrection (519.53184s) started
T02 << 1463151454.80045295 DistributedAtomicCorrection (520.31173s) stopped
T02 >> 1463151454.80056810 Distribute overlap matrix (4679.55189s) started
T02 >> 1463151454.80059195 blocked summation (3706.95210s) started
T02 << 1463151461.71471810 blocked summation (3713.86622s) stopped
T02 >> 1463151461.72406411 Scalapack redistribute (966.35318s) started
T02 << 1463151462.49252510 Scalapack redistribute (967.12164s) stopped
T02 << 1463151462.49260211 Distribute overlap matrix (4687.24393s) stopped
T02 >> 1463151462.49669909 Blacs Orbital Layouts (36664.62507s) started
T02 >> 1463151462.50518489 General diagonalize (36462.03698s) started
T02 << 1463151516.55222297 General diagonalize (36516.08402s) stopped
T02 >> 1463151516.55226588 Redistribute coefs (3.19020s) started
T02 << 1463151516.55694795 Redistribute coefs (3.19488s) stopped
T02 >> 1463151516.55698800 Send coefs to domains (193.81949s) started
T02 << 1463151516.91332507 Send coefs to domains (194.17583s) stopped
T02 << 1463151516.91368604 Blacs Orbital Layouts (36719.04206s) stopped
T02 >> 1463151516.91371393 Calculate projections (1820.34599s) started
T02 << 1463151519.73186994 Calculate projections (1823.16414s) stopped
T02 << 1463151519.73221898 LCAO eigensolver (44686.13551s) stopped
T02 >> 1463151520.93115711 Density (9921.76268s) started
T02 >> 1463151520.93117189 Pseudo density (8195.96453s) started
T02 >> 1463151520.93312192 Calculate density matrix (7485.26142s) started
T02 << 1463151535.23193002 Calculate density matrix (7499.56022s) stopped
T02 >> 1463151535.23198199 Construct density (700.14463s) started
T02 << 1463151536.55571294 Construct density (701.46837s) stopped
T02 >> 1463151536.57011795 Symmetrize density (0.04323s) started
T02 << 1463151536.57017112 Symmetrize density (0.04329s) stopped
T02 << 1463151536.57206202 Pseudo density (8211.60542s) stopped
T02 >> 1463151536.57212090 Atomic density matrices (1511.21729s) started
T02 << 1463151539.46303010 Atomic density matrices (1514.10820s) stopped
T02 >> 1463151539.46307898 Multipole moments (7.06666s) started
T02 << 1463151539.47951794 Multipole moments (7.08310s) stopped
T02 >> 1463151539.47954297 Normalize (3.32845s) started
T02 << 1463151539.48534489 Normalize (3.33425s) stopped
T02 >> 1463151539.48544002 Mix (204.14160s) started
T02 << 1463151539.82463908 Mix (204.48080s) stopped
T02 << 1463151539.82469296 Density (9940.65621s) stopped
T02 >> 1463151539.82471800 Hamiltonian (27548.72819s) started
T02 >> 1463151539.82473207 vbar (12.62241s) started
T02 << 1463151539.84194899 vbar (12.63963s) stopped
T02 >> 1463151539.84205008 XC 3D grid (14535.62356s) started
T02 >> 1463151540.35125303 van der Waals (14063.44110s) started
T02 >> 1463151540.45883608 semilocal (2828.54466s) started
T02 << 1463151545.93272710 semilocal (2834.01855s) stopped
T02 >> 1463151546.00021410 redistribute (1434.63371s) started
T02 << 1463151546.93355393 redistribute (1435.56705s) stopped
T02 >> 1463151546.93367410 libvdwxc nonlocal (9707.68788s) started
T02 << 1463151565.23437810 libvdwxc nonlocal (9725.98858s) stopped
T02 >> 1463151565.23445010 redistribute (1435.56709s) started
T02 << 1463151567.31423092 redistribute (1437.64687s) stopped
T02 << 1463151567.31574607 van der Waals (14090.40560s) stopped
T02 << 1463151567.73048806 XC 3D grid (14563.51200s) stopped
T02 >> 1463151567.73053098 Poisson (2611.69341s) started
T02 << 1463151572.15834403 Poisson (2616.12123s) stopped
T02 >> 1463151572.15839911 Hartree integrate/restrict (199.60857s) started
T02 << 1463151572.19481111 Hartree integrate/restrict (199.64498s) stopped
T02 >> 1463151572.19490600 Hartree integrate/restrict (199.64505s) started
T02 << 1463151572.53316307 Hartree integrate/restrict (199.98330s) stopped
T02 >> 1463151572.53324199 Atomic (5587.92509s) started
T02 >> 1463151572.53621101 XC Correction (0.01952s) started
T02 << 1463151572.53623509 XC Correction (0.01955s) stopped
T02 << 1463151585.49457502 Atomic (5600.88643s) stopped
T02 >> 1463151585.49472094 Communicate (4601.09976s) started
T02 << 1463151598.09168792 Communicate (4613.69673s) stopped
T02 << 1463151598.09172511 Hamiltonian (27606.99519s) stopped
T02 >> 1463151598.09174991 LCAO eigensolver (44686.13553s) started
T02 >> 1463151598.09176302 Potential matrix (933.22759s) started
T02 << 1463151599.51288295 Potential matrix (934.64871s) stopped
T02 >> 1463151599.51295495 DistributedAtomicCorrection (520.31177s) started
T02 << 1463151600.29350400 DistributedAtomicCorrection (521.09232s) stopped
T02 >> 1463151600.29362297 Distribute overlap matrix (4687.24394s) started
T02 >> 1463151600.29364705 blocked summation (3713.86626s) started
T02 << 1463151607.23397112 blocked summation (3720.80658s) stopped
T02 >> 1463151607.24394298 Scalapack redistribute (967.12170s) started
T02 << 1463151607.99699903 Scalapack redistribute (967.87476s) stopped
T02 << 1463151607.99709201 Distribute overlap matrix (4694.94741s) stopped
T02 >> 1463151608.00120401 Blacs Orbital Layouts (36719.04208s) started
T02 >> 1463151608.00951695 General diagonalize (36516.08405s) started
T02 << 1463151664.02505589 General diagonalize (36572.09959s) stopped
T02 >> 1463151664.02510905 Redistribute coefs (3.19491s) started
T02 << 1463151664.03055906 Redistribute coefs (3.20036s) stopped
T02 >> 1463151664.03060603 Send coefs to domains (194.17586s) started
T02 << 1463151664.15642095 Send coefs to domains (194.30168s) stopped
T02 << 1463151664.15691710 Blacs Orbital Layouts (36775.19779s) stopped
T02 >> 1463151664.15696907 Calculate projections (1823.16419s) started
T02 << 1463151666.97711396 Calculate projections (1825.98434s) stopped
T02 << 1463151666.97758889 LCAO eigensolver (44755.02137s) stopped
T02 >> 1463151668.16788101 Density (9940.65623s) started
T02 >> 1463151668.16789794 Pseudo density (8211.60546s) started
T02 >> 1463151668.17048001 Calculate density matrix (7499.56026s) started
T02 << 1463151682.55857801 Calculate density matrix (7513.94836s) stopped
T02 >> 1463151682.55865097 Construct density (701.46842s) started
T02 << 1463151683.87540293 Construct density (702.78517s) stopped
T02 >> 1463151683.89100695 Symmetrize density (0.04330s) started
T02 << 1463151683.89107490 Symmetrize density (0.04337s) stopped
T02 << 1463151683.89339709 Pseudo density (8227.33096s) stopped
T02 >> 1463151683.89346504 Atomic density matrices (1514.10822s) started
T02 << 1463151686.79121089 Atomic density matrices (1517.00597s) stopped
T02 >> 1463151686.79126501 Multipole moments (7.08312s) started
T02 << 1463151686.80761695 Multipole moments (7.09947s) stopped
T02 >> 1463151686.80764198 Normalize (3.33433s) started
T02 << 1463151686.81383705 Normalize (3.34052s) stopped
T02 >> 1463151686.81388593 Mix (204.48085s) started
T02 << 1463151687.20927501 Mix (204.87624s) stopped
T02 << 1463151687.20934510 Density (9959.69769s) stopped
T02 >> 1463151687.20937204 Hamiltonian (27606.99521s) started
T02 >> 1463151687.20938802 vbar (12.63968s) started
T02 << 1463151687.24140000 vbar (12.67169s) stopped
T02 >> 1463151687.24152088 XC 3D grid (14563.51203s) started
T02 >> 1463151687.67924404 van der Waals (14090.40564s) started
T02 >> 1463151687.78922510 semilocal (2834.01862s) started
T02 << 1463151693.25845504 semilocal (2839.48785s) stopped
T02 >> 1463151693.32782006 redistribute (1437.64694s) started
T02 << 1463151694.25095010 redistribute (1438.57007s) stopped
T02 >> 1463151694.25112009 libvdwxc nonlocal (9725.98863s) started
T02 << 1463151712.83722496 libvdwxc nonlocal (9744.57473s) stopped
T02 >> 1463151712.83730698 redistribute (1438.57011s) started
T02 << 1463151714.52073312 redistribute (1440.25354s) stopped
T02 << 1463151714.52278090 van der Waals (14117.24918s) stopped
T02 << 1463151714.93964100 XC 3D grid (14591.21015s) stopped
T02 >> 1463151714.93969607 Poisson (2616.12127s) started
T02 << 1463151719.34661698 Poisson (2620.52819s) stopped
T02 >> 1463151719.34671092 Hartree integrate/restrict (199.98334s) started
T02 << 1463151719.38577700 Hartree integrate/restrict (200.02240s) stopped
T02 >> 1463151719.38584995 Hartree integrate/restrict (200.02245s) started
T02 << 1463151719.71374106 Hartree integrate/restrict (200.35034s) stopped
T02 >> 1463151719.71383309 Atomic (5600.88646s) started
T02 >> 1463151719.71722889 XC Correction (0.01956s) started
T02 << 1463151719.71725392 XC Correction (0.01958s) stopped
T02 << 1463151732.67986107 Atomic (5613.85248s) stopped
T02 >> 1463151732.68001008 Communicate (4613.69676s) started
T02 << 1463151745.40103102 Communicate (4626.41778s) stopped
T02 << 1463151745.40105605 Hamiltonian (27665.18689s) stopped
T02 >> 1463151745.40107799 LCAO eigensolver (44755.02139s) started
T02 >> 1463151745.40108991 Potential matrix (934.64876s) started
T02 << 1463151746.83225989 Potential matrix (936.07993s) stopped
T02 >> 1463151746.83234501 DistributedAtomicCorrection (521.09236s) started
T02 << 1463151747.60186410 DistributedAtomicCorrection (521.86187s) stopped
T02 >> 1463151747.60199308 Distribute overlap matrix (4694.94743s) started
T02 >> 1463151747.60201693 blocked summation (3720.80661s) started
T02 << 1463151754.58749509 blocked summation (3727.79209s) stopped
T02 >> 1463151754.59742403 Scalapack redistribute (967.87481s) started
T02 << 1463151755.30705309 Scalapack redistribute (968.58444s) stopped
T02 << 1463151755.30715990 Distribute overlap matrix (4702.65259s) stopped
T02 >> 1463151755.31191707 Blacs Orbital Layouts (36775.19782s) started
T02 >> 1463151755.32035398 General diagonalize (36572.09964s) started
T02 << 1463151815.08924007 General diagonalize (36631.86852s) stopped
T02 >> 1463151815.08929300 Redistribute coefs (3.20040s) started
T02 << 1463151815.09454894 Redistribute coefs (3.20565s) stopped
T02 >> 1463151815.09459710 Send coefs to domains (194.30172s) started
T02 << 1463151816.11471391 Send coefs to domains (195.32184s) stopped
T02 << 1463151816.11521006 Blacs Orbital Layouts (36836.00111s) stopped
T02 >> 1463151816.11526799 Calculate projections (1825.98443s) started
T02 << 1463151818.94063091 Calculate projections (1828.80979s) stopped
T02 << 1463151818.94100499 LCAO eigensolver (44828.56131s) stopped
T02 >> 1463151820.12136698 Density (9959.69770s) started
T02 >> 1463151820.12138391 Pseudo density (8227.33102s) started
T02 >> 1463151820.12385511 Calculate density matrix (7513.94841s) started
T02 << 1463151834.84013009 Calculate density matrix (7528.66468s) stopped
T02 >> 1463151834.84019709 Construct density (702.78522s) started
T02 << 1463151836.16603088 Construct density (704.11105s) stopped
T02 >> 1463151836.18269300 Symmetrize density (0.04339s) started
T02 << 1463151836.18276405 Symmetrize density (0.04346s) stopped
T02 << 1463151836.18506789 Pseudo density (8243.39470s) stopped
T02 >> 1463151836.18513608 Atomic density matrices (1517.00600s) started
T02 << 1463151839.03093505 Atomic density matrices (1519.85180s) stopped
T02 >> 1463151839.03098989 Multipole moments (7.09948s) started
T02 << 1463151839.04752302 Multipole moments (7.11602s) stopped
T02 >> 1463151839.04754901 Normalize (3.34056s) started
T02 << 1463151839.05479693 Normalize (3.34781s) stopped
T02 >> 1463151839.05486012 Mix (204.87631s) started
T02 << 1463151839.47882104 Mix (205.30027s) stopped
T02 << 1463151839.47887993 Density (9979.05522s) stopped
T02 >> 1463151839.47890711 Hamiltonian (27665.18690s) started
T02 >> 1463151839.47892404 vbar (12.67176s) started
T02 << 1463151839.50820208 vbar (12.70104s) stopped
T02 >> 1463151839.50838590 XC 3D grid (14591.21019s) started
T02 >> 1463151839.96657991 van der Waals (14117.24926s) started
T02 >> 1463151840.07471490 semilocal (2839.48792s) started
T02 << 1463151845.52148890 semilocal (2844.93469s) stopped
T02 >> 1463151845.58942389 redistribute (1440.25360s) started
T02 << 1463151846.54762912 redistribute (1441.21181s) stopped
T02 >> 1463151846.54780197 libvdwxc nonlocal (9744.57479s) started
T02 << 1463151865.35694003 libvdwxc nonlocal (9763.38393s) stopped
T02 >> 1463151865.35702300 redistribute (1441.21185s) started
T02 << 1463151867.06131601 redistribute (1442.91614s) stopped
T02 << 1463151867.06305909 van der Waals (14144.34574s) stopped
T02 << 1463151867.47680712 XC 3D grid (14619.17861s) stopped
T02 >> 1463151867.47686791 Poisson (2620.52826s) started
T02 << 1463151871.89645910 Poisson (2624.94785s) stopped
T02 >> 1463151871.89656305 Hartree integrate/restrict (200.35039s) started
T02 << 1463151871.93659902 Hartree integrate/restrict (200.39042s) stopped
T02 >> 1463151871.93666005 Hartree integrate/restrict (200.39046s) started
T02 << 1463151872.28562403 Hartree integrate/restrict (200.73942s) stopped
T02 >> 1463151872.28572512 Atomic (5613.85251s) started
T02 >> 1463151872.28882003 XC Correction (0.01960s) started
T02 << 1463151872.28883791 XC Correction (0.01961s) stopped
T02 << 1463151885.13783598 Atomic (5626.70462s) stopped
T02 >> 1463151885.13796997 Communicate (4626.41779s) started
T02 << 1463151897.80666208 Communicate (4639.08649s) stopped
T02 << 1463151897.80670094 Hamiltonian (27723.51470s) stopped
T02 >> 1463151897.80672598 LCAO eigensolver (44828.56133s) started
T02 >> 1463151897.80673909 Potential matrix (936.07997s) started
T02 << 1463151899.23670101 Potential matrix (937.50994s) stopped
T02 >> 1463151899.23677397 DistributedAtomicCorrection (521.86191s) started
T02 << 1463151900.00974298 DistributedAtomicCorrection (522.63488s) stopped
T02 >> 1463151900.00986004 Distribute overlap matrix (4702.65261s) started
T02 >> 1463151900.00988507 blocked summation (3727.79213s) started
T02 << 1463151907.06711197 blocked summation (3734.84935s) stopped
T02 >> 1463151907.07651901 Scalapack redistribute (968.58450s) started
T02 << 1463151907.79648900 Scalapack redistribute (969.30447s) stopped
T02 << 1463151907.79658890 Distribute overlap matrix (4710.43933s) stopped
T02 >> 1463151907.80076194 Blacs Orbital Layouts (36836.00113s) started
T02 >> 1463151907.80893493 General diagonalize (36631.86856s) started
T02 << 1463151963.99081111 General diagonalize (36688.05044s) stopped
T02 >> 1463151963.99085498 Redistribute coefs (3.20569s) started
T02 << 1463151963.99594498 Redistribute coefs (3.21078s) stopped
T02 >> 1463151963.99598408 Send coefs to domains (195.32189s) started
T02 << 1463151964.24613190 Send coefs to domains (195.57203s) stopped
T02 << 1463151964.24649692 Blacs Orbital Layouts (36892.44687s) stopped
T02 >> 1463151964.24654007 Calculate projections (1828.80986s) started
T02 << 1463151967.07882309 Calculate projections (1831.64214s) stopped
T02 << 1463151967.07916403 LCAO eigensolver (44897.83377s) stopped
T02 >> 1463151968.25546098 Density (9979.05523s) started
T02 >> 1463151968.25547504 Pseudo density (8243.39475s) started
T02 >> 1463151968.25780392 Calculate density matrix (7528.66473s) started
T02 << 1463151982.50397110 Calculate density matrix (7542.91089s) stopped
T02 >> 1463151982.50402594 Construct density (704.11111s) started
T02 << 1463151983.83308601 Construct density (705.44017s) stopped
T02 >> 1463151983.84793401 Symmetrize density (0.04348s) started
T02 << 1463151983.84799004 Symmetrize density (0.04353s) stopped
T02 << 1463151983.84998798 Pseudo density (8258.98927s) stopped
T02 >> 1463151983.85004497 Atomic density matrices (1519.85183s) started
T02 << 1463151986.79516292 Atomic density matrices (1522.79694s) stopped
T02 >> 1463151986.79521298 Multipole moments (7.11603s) started
T02 << 1463151986.81459403 Multipole moments (7.13542s) stopped
T02 >> 1463151986.81462002 Normalize (3.34785s) started
T02 << 1463151986.82034397 Normalize (3.35358s) stopped
T02 >> 1463151986.82043004 Mix (205.30033s) started
T02 << 1463151987.19846606 Mix (205.67837s) stopped
T02 << 1463151987.19851899 Density (9997.99829s) stopped
T02 >> 1463151987.19854212 Hamiltonian (27723.51471s) started
T02 >> 1463151987.19855595 vbar (12.70114s) started
T02 << 1463151987.21766496 vbar (12.72025s) stopped
T02 >> 1463151987.21777010 XC 3D grid (14619.17866s) started
T02 >> 1463151987.75227499 van der Waals (14144.34578s) started
T02 >> 1463151987.85724998 semilocal (2844.93474s) started
T02 << 1463151993.22704792 semilocal (2850.30454s) stopped
T02 >> 1463151993.29695201 redistribute (1442.91620s) started
T02 << 1463151994.29348111 redistribute (1443.91273s) stopped
T02 >> 1463151994.29360008 libvdwxc nonlocal (9763.38399s) started
T02 << 1463152012.78375411 libvdwxc nonlocal (9781.87414s) stopped
T02 >> 1463152012.78381705 redistribute (1443.91276s) started
T02 << 1463152014.78514695 redistribute (1445.91409s) stopped
T02 << 1463152014.78641510 van der Waals (14171.37992s) stopped
T02 << 1463152015.20026994 XC 3D grid (14647.16116s) stopped
T02 >> 1463152015.20031309 Poisson (2624.94793s) started
T02 << 1463152019.62617803 Poisson (2629.37379s) stopped
T02 >> 1463152019.62623000 Hartree integrate/restrict (200.73948s) started
T02 << 1463152019.66210508 Hartree integrate/restrict (200.77535s) stopped
T02 >> 1463152019.66216302 Hartree integrate/restrict (200.77539s) started
T02 << 1463152020.00733209 Hartree integrate/restrict (201.12056s) stopped
T02 >> 1463152020.00741696 Atomic (5626.70464s) started
T02 >> 1463152020.01018095 XC Correction (0.01963s) started
T02 << 1463152020.01019907 XC Correction (0.01964s) stopped
T02 << 1463152032.40624499 Atomic (5639.10347s) stopped
T02 >> 1463152032.40636897 Communicate (4639.08651s) started
T02 << 1463152044.86408401 Communicate (4651.54423s) stopped
T02 << 1463152044.86412096 Hamiltonian (27781.18029s) stopped
T02 >> 1463152044.86414504 LCAO eigensolver (44897.83379s) started
T02 >> 1463152044.86415696 Potential matrix (937.50998s) started
T02 << 1463152046.28870606 Potential matrix (938.93453s) stopped
T02 >> 1463152046.28877401 DistributedAtomicCorrection (522.63491s) started
T02 << 1463152047.07057309 DistributedAtomicCorrection (523.41671s) stopped
T02 >> 1463152047.07069302 Distribute overlap matrix (4710.43937s) started
T02 >> 1463152047.07071710 blocked summation (3734.84938s) started
T02 << 1463152054.03512406 blocked summation (3741.81379s) stopped
T02 >> 1463152054.04492092 Scalapack redistribute (969.30453s) started
T02 << 1463152054.92627501 Scalapack redistribute (970.18588s) stopped
T02 << 1463152054.92634392 Distribute overlap matrix (4718.29502s) stopped
T02 >> 1463152054.93093491 Blacs Orbital Layouts (36892.44689s) started
T02 >> 1463152054.93935394 General diagonalize (36688.05048s) started
T02 << 1463152111.37662792 General diagonalize (36744.48775s) stopped
T02 >> 1463152111.37667203 Redistribute coefs (3.21081s) started
T02 << 1463152111.38154793 Redistribute coefs (3.21568s) stopped
T02 >> 1463152111.38158798 Send coefs to domains (195.57207s) started
T02 << 1463152112.22551894 Send coefs to domains (196.41600s) stopped
T02 << 1463152112.22588491 Blacs Orbital Layouts (36949.74184s) stopped
T02 >> 1463152112.22592711 Calculate projections (1831.64219s) started
T02 << 1463152115.05699396 Calculate projections (1834.47326s) stopped
T02 << 1463152115.05732894 LCAO eigensolver (44968.02697s) stopped
T02 << 1463152116.23245096 SCF-cycle (83550.82585s) stopped
T02 >> 1463152120.58240008 Force calculation (10854.33173s) started
T02 >> 1463152120.58243203 LCAO forces (8748.36993s) started
T02 >> 1463152120.58277011 Initial (0.00285s) started
T02 << 1463152120.58277988 Initial (0.00286s) stopped
T02 >> 1463152120.59004998 Get density matrix (4665.70332s) started
T02 << 1463152129.78975892 Get density matrix (4674.90303s) stopped
T02 >> 1463152129.78980207 Potential (1215.36996s) started
T02 << 1463152139.40330291 Potential (1224.98346s) stopped
T02 >> 1463152139.40336108 Get density matrix (4674.90306s) started
T02 << 1463152167.57591510 Get density matrix (4703.07562s) stopped
T02 >> 1463152167.57597399 Prepare TCI loop (347.36246s) started
T02 >> 1463152167.57647991 Get neighbors (273.17133s) started
T02 << 1463152169.66736889 Get neighbors (275.26221s) stopped
T02 >> 1463152169.66785097 broadcast dH (74.04376s) started
T02 << 1463152170.69778800 broadcast dH (75.07370s) stopped
T02 << 1463152170.69783092 Prepare TCI loop (350.48432s) stopped
T02 >> 1463152170.69784999 Not so complicated loop (808.45218s) started
T02 << 1463152177.01894498 Not so complicated loop (814.77327s) stopped
T02 >> 1463152177.14372492 Complicated loop (1692.03145s) started
T02 << 1463152190.50457191 Complicated loop (1705.39229s) stopped
T02 >> 1463152190.52170610 Wait for sum (0.01369s) started
T02 << 1463152190.52180290 Wait for sum (0.01379s) stopped
T02 << 1463152190.52182007 LCAO forces (8818.30931s) stopped
T02 << 1463152209.19796205 Force calculation (10942.94729s) stopped
T02 >> 1463152209.21671891 Initialization (18427.75932s) started
T02 << 1463152209.21690106 Initialization (18427.75950s) stopped
T02 >> 1463152209.21714211 Initialization (18427.75952s) started
T02 << 1463152209.21727800 Initialization (18427.75966s) stopped
T02 >> 1463152209.21741390 Initialization (18427.75967s) started
T02 << 1463152209.21754909 Initialization (18427.75981s) stopped
T02 >> 1463152229.61645508 Initialization (18427.75982s) started
T02 >> 1463152229.63351011 Basic WFS set positions (18.43341s) started
T02 >> 1463152229.63353491 Redistribute (0.05202s) started
T02 << 1463152229.63367510 Redistribute (0.05216s) stopped
T02 << 1463152229.80952811 Basic WFS set positions (18.60942s) stopped
T02 >> 1463152229.80958200 Basis functions set positions (287.70407s) started
T02 << 1463152232.23049307 Basis functions set positions (290.12498s) stopped
T02 >> 1463152232.23514891 TCI: Calculate S, T, P (2711.56948s) started
T02 << 1463152255.33868909 TCI: Calculate S, T, P (2734.67302s) stopped
T02 >> 1463152255.33878398 blocked summation (5307.33414s) started
T02 << 1463152308.82977700 blocked summation (5360.82514s) stopped
T02 >> 1463152308.83896208 Scalapack redistribute (662.66839s) started
T02 << 1463152313.29046106 Scalapack redistribute (667.11989s) stopped
T02 >> 1463152313.29136801 blocked summation (5360.82517s) started
T02 << 1463152314.23236799 blocked summation (5361.76617s) stopped
T02 >> 1463152314.24091697 Scalapack redistribute (667.11995s) started
T02 << 1463152314.64806795 Scalapack redistribute (667.52710s) stopped
T02 >> 1463152314.65011811 Redistribute (0.18822s) started
T02 << 1463152314.65092111 Redistribute (0.18903s) stopped
T02 >> 1463152316.56875205 Redistribute (0.18904s) started
T02 << 1463152316.56935811 Redistribute (0.18965s) stopped
T02 >> 1463152316.58322310 LCAO WFS Initialize (9185.73191s) started
T02 >> 1463152316.58329010 Density initialize from wavefunctions (1815.02455s) started
T02 >> 1463152316.58855510 Calculate density matrix (1245.08488s) started
T02 << 1463152326.46858311 Calculate density matrix (1254.96491s) stopped
T02 >> 1463152326.46864009 Construct density (167.05682s) started
T02 << 1463152327.79463696 Construct density (168.38281s) stopped
T02 >> 1463152327.80908108 Symmetrize density (0.01021s) started
T02 << 1463152327.80913711 Symmetrize density (0.01027s) stopped
T02 << 1463152331.02413201 Density initialize from wavefunctions (1829.46539s) stopped
T02 >> 1463152331.02433896 Hamiltonian (7369.68770s) started
T02 >> 1463152331.02435708 vbar (3.07479s) started
T02 << 1463152331.04036093 vbar (3.09079s) stopped
T02 >> 1463152331.04047704 XC 3D grid (3498.87069s) started
T02 >> 1463152331.58366799 van der Waals (3385.18877s) started
T02 >> 1463152331.68517208 semilocal (687.29230s) started
T02 << 1463152337.14267492 semilocal (692.74980s) stopped
T02 >> 1463152337.21005011 redistribute (336.25641s) started
T02 << 1463152338.11162496 redistribute (337.15799s) stopped
T02 >> 1463152338.11166596 libvdwxc nonlocal (2339.36965s) started
T02 << 1463152356.75292611 libvdwxc nonlocal (2358.01091s) stopped
T02 >> 1463152356.75299311 redistribute (337.15802s) started
T02 << 1463152358.58840895 redistribute (338.99343s) stopped
T02 << 1463152358.58981991 van der Waals (3412.19492s) stopped
T02 << 1463152359.00586605 XC 3D grid (3526.83608s) stopped
T02 >> 1463152359.00590611 Poisson (1269.60167s) started
T02 << 1463152369.15784597 Poisson (1279.75361s) stopped
T02 >> 1463152369.15794802 Hartree integrate/restrict (48.22659s) started
T02 << 1463152369.20564699 Hartree integrate/restrict (48.27429s) stopped
T02 >> 1463152369.20569801 Hartree integrate/restrict (48.27433s) started
T02 << 1463152369.53180909 Hartree integrate/restrict (48.60044s) stopped
T02 >> 1463152369.53189993 Atomic (1414.42946s) started
T02 >> 1463152369.53679204 XC Correction (0.00497s) started
T02 << 1463152369.53682303 XC Correction (0.00500s) stopped
T02 << 1463152382.33143711 Atomic (1427.22900s) stopped
T02 >> 1463152382.33170199 Communicate (1135.41359s) started
T02 << 1463152395.78215790 Communicate (1148.86404s) stopped
T02 << 1463152395.78220010 Hamiltonian (7434.44556s) stopped
T02 << 1463152395.78221512 LCAO WFS Initialize (9264.93090s) stopped
T02 << 1463152395.79556108 Initialization (18593.93893s) stopped
T02 >> 1463152395.82577991 SCF-cycle (83550.82587s) started
T02 >> 1463152395.82584405 LCAO eigensolver (44968.02699s) started
T02 >> 1463152395.82585812 Potential matrix (938.93457s) started
T02 << 1463152397.24426198 Potential matrix (940.35297s) stopped
T02 >> 1463152397.24436402 DistributedAtomicCorrection (523.41675s) started
T02 << 1463152398.02734303 DistributedAtomicCorrection (524.19973s) stopped
T02 >> 1463152398.02749705 Distribute overlap matrix (4718.29503s) started
T02 >> 1463152398.02752304 blocked summation (3741.81382s) started
T02 << 1463152405.56502795 blocked summation (3749.35133s) stopped
T02 >> 1463152405.57513595 Scalapack redistribute (970.18592s) started
T02 << 1463152405.85956097 Scalapack redistribute (970.47035s) stopped
T02 << 1463152405.85961890 Distribute overlap matrix (4726.12716s) stopped
T02 >> 1463152405.86420107 Blacs Orbital Layouts (36949.74185s) started
T02 >> 1463152405.87284493 General diagonalize (36744.48779s) started
T02 << 1463152461.08257890 General diagonalize (36799.69752s) stopped
T02 >> 1463152461.08263206 Redistribute coefs (3.21571s) started
T02 << 1463152461.08838010 Redistribute coefs (3.22146s) stopped
T02 >> 1463152461.08843303 Send coefs to domains (196.41603s) started
T02 << 1463152461.19981194 Send coefs to domains (196.52741s) stopped
T02 << 1463152461.20024800 Blacs Orbital Layouts (37005.07790s) stopped
T02 >> 1463152461.20027995 Calculate projections (1834.47331s) started
T02 << 1463152464.02502990 Calculate projections (1837.29806s) stopped
T02 << 1463152464.02540112 LCAO eigensolver (45036.22655s) stopped
T02 >> 1463152465.23065495 Density (9997.99830s) started
T02 >> 1463152465.23067188 Pseudo density (8258.98931s) started
T02 >> 1463152465.23386097 Calculate density matrix (7542.91093s) started
T02 << 1463152479.44749594 Calculate density matrix (7557.12457s) stopped
T02 >> 1463152479.44756293 Construct density (705.44022s) started
T02 << 1463152480.77175903 Construct density (706.76442s) stopped
T02 >> 1463152480.78844810 Symmetrize density (0.04355s) started
T02 << 1463152480.78851795 Symmetrize density (0.04362s) stopped
T02 << 1463152480.79089308 Pseudo density (8274.54953s) stopped
T02 >> 1463152480.79096198 Atomic density matrices (1522.79697s) started
T02 << 1463152483.65003610 Atomic density matrices (1525.65604s) stopped
T02 >> 1463152483.65009093 Multipole moments (7.13543s) started
T02 << 1463152483.66652489 Multipole moments (7.15187s) stopped
T02 >> 1463152483.66655111 Normalize (3.35365s) started
T02 << 1463152483.67296195 Normalize (3.36006s) stopped
T02 >> 1463152483.67301011 Mix (205.67842s) started
T02 << 1463152484.16262889 Mix (206.16804s) stopped
T02 << 1463152484.16268802 Density (10016.93033s) stopped
T02 >> 1463152484.16271710 Hamiltonian (27781.18030s) started
T02 >> 1463152484.16273189 vbar (12.72031s) started
T02 << 1463152484.18193197 vbar (12.73951s) stopped
T02 >> 1463152484.18204308 XC 3D grid (14647.16119s) started
T02 >> 1463152484.57141995 van der Waals (14171.37997s) started
T02 >> 1463152484.68075299 semilocal (2850.30459s) started
T02 << 1463152490.04232311 semilocal (2855.66616s) stopped
T02 >> 1463152490.11114502 redistribute (1445.91414s) started
T02 << 1463152491.11365700 redistribute (1446.91665s) stopped
T02 >> 1463152491.11382294 libvdwxc nonlocal (9781.87419s) started
T02 << 1463152509.77695704 libvdwxc nonlocal (9800.53732s) stopped
T02 >> 1463152509.77703500 redistribute (1446.91669s) started
T02 << 1463152511.34007311 redistribute (1448.47973s) stopped
T02 << 1463152511.34208488 van der Waals (14198.15063s) stopped
T02 << 1463152511.75699306 XC 3D grid (14674.73614s) stopped
T02 >> 1463152511.75704408 Poisson (2629.37383s) started
T02 << 1463152516.17752790 Poisson (2633.79432s) stopped
T02 >> 1463152516.17760992 Hartree integrate/restrict (201.12059s) started
T02 << 1463152516.22062898 Hartree integrate/restrict (201.16361s) stopped
T02 >> 1463152516.22068596 Hartree integrate/restrict (201.16365s) started
T02 << 1463152516.62455010 Hartree integrate/restrict (201.56751s) stopped
T02 >> 1463152516.62466407 Atomic (5639.10350s) started
T02 >> 1463152516.62832904 XC Correction (0.01966s) started
T02 << 1463152516.62836099 XC Correction (0.01969s) stopped
T02 << 1463152529.44319510 Atomic (5651.92203s) stopped
T02 >> 1463152529.44336891 Communicate (4651.54425s) started
T02 << 1463152542.90814400 Communicate (4665.00903s) stopped
T02 << 1463152542.90818596 Hamiltonian (27839.92577s) stopped
T02 >> 1463152542.90821195 LCAO eigensolver (45036.22657s) started
T02 >> 1463152542.90822601 Potential matrix (940.35303s) started
T02 << 1463152544.32371593 Potential matrix (941.76852s) stopped
T02 >> 1463152544.32380509 DistributedAtomicCorrection (524.19977s) started
T02 << 1463152545.10983992 DistributedAtomicCorrection (524.98581s) stopped
T02 >> 1463152545.10998797 Distribute overlap matrix (4726.12717s) started
T02 >> 1463152545.11001492 blocked summation (3749.35136s) started
T02 << 1463152552.61771488 blocked summation (3756.85906s) stopped
T02 >> 1463152552.62714791 Scalapack redistribute (970.47039s) started
T02 << 1463152552.93005300 Scalapack redistribute (970.77329s) stopped
T02 << 1463152552.93012905 Distribute overlap matrix (4733.94731s) stopped
T02 >> 1463152552.93442392 Blacs Orbital Layouts (37005.07792s) started
T02 >> 1463152552.94281411 General diagonalize (36799.69757s) started
T02 << 1463152611.22119594 General diagonalize (36857.97595s) stopped
T02 >> 1463152611.22124791 Redistribute coefs (3.22150s) started
T02 << 1463152611.22652292 Redistribute coefs (3.22678s) stopped
T02 >> 1463152611.22657704 Send coefs to domains (196.52746s) started
T02 << 1463152612.22635603 Send coefs to domains (197.52724s) stopped
T02 << 1463152612.22684002 Blacs Orbital Layouts (37064.37034s) stopped
T02 >> 1463152612.22687888 Calculate projections (1837.29812s) started
T02 << 1463152615.04997110 Calculate projections (1840.12121s) stopped
T02 << 1463152615.05038595 LCAO eigensolver (45108.36874s) stopped
T02 >> 1463152616.25926089 Density (10016.93035s) started
T02 >> 1463152616.25927591 Pseudo density (8274.54959s) started
T02 >> 1463152616.26200390 Calculate density matrix (7557.12461s) started
T02 << 1463152630.43139696 Calculate density matrix (7571.29400s) stopped
T02 >> 1463152630.43148804 Construct density (706.76448s) started
T02 << 1463152631.74363399 Construct density (708.07663s) stopped
T02 >> 1463152631.75762010 Symmetrize density (0.04365s) started
T02 << 1463152631.75767493 Symmetrize density (0.04370s) stopped
T02 << 1463152631.75963402 Pseudo density (8290.04995s) stopped
T02 >> 1463152631.75968909 Atomic density matrices (1525.65607s) started
T02 << 1463152634.75062895 Atomic density matrices (1528.64701s) stopped
T02 >> 1463152634.75067997 Multipole moments (7.15188s) started
T02 << 1463152634.76714611 Multipole moments (7.16835s) stopped
T02 >> 1463152634.76716900 Normalize (3.36009s) started
T02 << 1463152634.77312899 Normalize (3.36605s) stopped
T02 >> 1463152634.77317190 Mix (206.16809s) started
T02 << 1463152635.21026301 Mix (206.60518s) stopped
T02 << 1463152635.21033311 Density (10035.88142s) stopped
T02 >> 1463152635.21036601 Hamiltonian (27839.92578s) started
T02 >> 1463152635.21038294 vbar (12.73957s) started
T02 << 1463152635.23015809 vbar (12.75935s) stopped
T02 >> 1463152635.23025107 XC 3D grid (14674.73618s) started
T02 >> 1463152635.67175508 van der Waals (14198.15067s) started
T02 >> 1463152635.78118610 semilocal (2855.66626s) started
T02 << 1463152641.12748003 semilocal (2861.01255s) stopped
T02 >> 1463152641.19391298 redistribute (1448.47977s) started
T02 << 1463152642.23213696 redistribute (1449.51800s) stopped
T02 >> 1463152642.23230290 libvdwxc nonlocal (9800.53737s) started
T02 << 1463152661.43507910 libvdwxc nonlocal (9819.74015s) stopped
T02 >> 1463152661.43513489 redistribute (1449.51803s) started
T02 << 1463152662.99583602 redistribute (1451.07874s) stopped
T02 << 1463152662.99703503 van der Waals (14225.47595s) stopped
T02 << 1463152663.42046595 XC 3D grid (14702.92640s) stopped
T02 >> 1463152663.42051792 Poisson (2633.79438s) started
T02 << 1463152668.03211308 Poisson (2638.40597s) stopped
T02 >> 1463152668.03220105 Hartree integrate/restrict (201.56757s) started
T02 << 1463152668.07659698 Hartree integrate/restrict (201.61196s) stopped
T02 >> 1463152668.07667208 Hartree integrate/restrict (201.61201s) started
T02 << 1463152668.41072893 Hartree integrate/restrict (201.94607s) stopped
T02 >> 1463152668.41081905 Atomic (5651.92206s) started
T02 >> 1463152668.41434193 XC Correction (0.01970s) started
T02 << 1463152668.41437101 XC Correction (0.01973s) stopped
T02 << 1463152681.20981407 Atomic (5664.72105s) stopped
T02 >> 1463152681.20996904 Communicate (4665.00906s) started
T02 << 1463152695.03525496 Communicate (4678.83434s) stopped
T02 << 1463152695.03530097 Hamiltonian (27899.75072s) stopped
T02 >> 1463152695.03532910 LCAO eigensolver (45108.36876s) started
T02 >> 1463152695.03534389 Potential matrix (941.76857s) started
T02 << 1463152696.46650505 Potential matrix (943.19973s) stopped
T02 >> 1463152696.46659398 DistributedAtomicCorrection (524.98585s) started
T02 << 1463152697.26598597 DistributedAtomicCorrection (525.78524s) stopped
T02 >> 1463152697.26613593 Distribute overlap matrix (4733.94735s) started
T02 >> 1463152697.26616192 blocked summation (3756.85910s) started
T02 << 1463152704.79143691 blocked summation (3764.38438s) stopped
T02 >> 1463152704.80052805 Scalapack redistribute (970.77333s) started
T02 << 1463152705.09954810 Scalapack redistribute (971.07235s) stopped
T02 << 1463152705.09965897 Distribute overlap matrix (4741.78088s) stopped
T02 >> 1463152705.10401797 Blacs Orbital Layouts (37064.37036s) started
T02 >> 1463152705.11225796 General diagonalize (36857.97599s) started
T02 << 1463152763.20607996 General diagonalize (36916.06981s) stopped
T02 >> 1463152763.20613289 Redistribute coefs (3.22682s) started
T02 << 1463152763.21141911 Redistribute coefs (3.23211s) stopped
T02 >> 1463152763.21146607 Send coefs to domains (197.52730s) started
T02 << 1463152764.22080493 Send coefs to domains (198.53664s) stopped
T02 << 1463152764.22121501 Blacs Orbital Layouts (37123.48756s) stopped
T02 >> 1463152764.22125697 Calculate projections (1840.12126s) started
T02 << 1463152767.04635000 Calculate projections (1842.94635s) stopped
T02 << 1463152767.04655409 LCAO eigensolver (45180.37999s) stopped
T02 >> 1463152768.22209692 Density (10035.88144s) started
T02 >> 1463152768.22211504 Pseudo density (8290.04999s) started
T02 >> 1463152768.22492290 Calculate density matrix (7571.29406s) started
T02 << 1463152782.53523397 Calculate density matrix (7585.60438s) stopped
T02 >> 1463152782.53530502 Construct density (708.07667s) started
T02 << 1463152783.86167598 Construct density (709.40305s) stopped
T02 >> 1463152783.87795091 Symmetrize density (0.04372s) started
T02 << 1463152783.87802196 Symmetrize density (0.04379s) stopped
T02 << 1463152783.88038111 Pseudo density (8305.70826s) stopped
T02 >> 1463152783.88045001 Atomic density matrices (1528.64704s) started
T02 << 1463152786.75117111 Atomic density matrices (1531.51776s) stopped
T02 >> 1463152786.75122809 Multipole moments (7.16837s) started
T02 << 1463152786.76802802 Multipole moments (7.18517s) stopped
T02 >> 1463152786.76805305 Normalize (3.36608s) started
T02 << 1463152786.77434993 Normalize (3.37238s) stopped
T02 >> 1463152786.77439904 Mix (206.60525s) started
T02 << 1463152787.13365507 Mix (206.96451s) stopped
T02 << 1463152787.13372397 Density (10054.79306s) stopped
T02 >> 1463152787.13376093 Hamiltonian (27899.75073s) started
T02 >> 1463152787.13378000 vbar (12.75940s) started
T02 << 1463152787.15963006 vbar (12.78525s) stopped
T02 >> 1463152787.15969110 XC 3D grid (14702.92644s) started
T02 >> 1463152787.63505197 van der Waals (14225.47601s) started
T02 >> 1463152787.73409891 semilocal (2861.01265s) started
T02 << 1463152793.11605406 semilocal (2866.39461s) stopped
T02 >> 1463152793.18517709 redistribute (1451.07881s) started
T02 << 1463152794.18358493 redistribute (1452.07722s) stopped
T02 >> 1463152794.18371296 libvdwxc nonlocal (9819.74019s) started
T02 << 1463152812.62809992 libvdwxc nonlocal (9838.18457s) stopped
T02 >> 1463152812.62817311 redistribute (1452.07726s) started
T02 << 1463152814.58797002 redistribute (1454.03705s) stopped
T02 << 1463152814.58923101 van der Waals (14252.43019s) stopped
T02 << 1463152815.01561999 XC 3D grid (14730.78236s) stopped
T02 >> 1463152815.01566505 Poisson (2638.40604s) started
T02 << 1463152819.39069200 Poisson (2642.78106s) stopped
T02 >> 1463152819.39075303 Hartree integrate/restrict (201.94611s) started
T02 << 1463152819.42668605 Hartree integrate/restrict (201.98204s) stopped
T02 >> 1463152819.42674398 Hartree integrate/restrict (201.98208s) started
T02 << 1463152819.80763102 Hartree integrate/restrict (202.36296s) stopped
T02 >> 1463152819.80771089 Atomic (5664.72108s) started
T02 >> 1463152819.81083488 XC Correction (0.01975s) started
T02 << 1463152819.81085396 XC Correction (0.01977s) stopped
T02 << 1463152832.61749005 Atomic (5677.53086s) stopped
T02 >> 1463152832.61762094 Communicate (4678.83437s) started
T02 << 1463152846.03018188 Communicate (4692.24693s) stopped
T02 << 1463152846.03021908 Hamiltonian (27958.64719s) stopped
T02 >> 1463152846.03024292 LCAO eigensolver (45180.38000s) started
T02 >> 1463152846.03025603 Potential matrix (943.19978s) started
T02 << 1463152847.45501399 Potential matrix (944.62454s) stopped
T02 >> 1463152847.45508695 DistributedAtomicCorrection (525.78528s) started
T02 << 1463152848.22900510 DistributedAtomicCorrection (526.55920s) stopped
T02 >> 1463152848.22912192 Distribute overlap matrix (4741.78089s) started
T02 >> 1463152848.22914505 blocked summation (3764.38442s) started
T02 << 1463152855.74645591 blocked summation (3771.90173s) stopped
T02 >> 1463152855.75521207 Scalapack redistribute (971.07241s) started
T02 << 1463152856.05480599 Scalapack redistribute (971.37200s) stopped
T02 << 1463152856.05486703 Distribute overlap matrix (4749.60664s) stopped
T02 >> 1463152856.05923700 Blacs Orbital Layouts (37123.48757s) started
T02 >> 1463152856.06746411 General diagonalize (36916.06985s) started
T02 << 1463152911.66878200 General diagonalize (36971.67117s) stopped
T02 >> 1463152911.66882491 Redistribute coefs (3.23214s) started
T02 << 1463152911.67347789 Redistribute coefs (3.23680s) stopped
T02 >> 1463152911.67351794 Send coefs to domains (198.53669s) started
T02 << 1463152912.22231793 Send coefs to domains (199.08549s) stopped
T02 << 1463152912.22278404 Blacs Orbital Layouts (37179.65112s) stopped
T02 >> 1463152912.22282696 Calculate projections (1842.94641s) started
T02 << 1463152915.04488802 Calculate projections (1845.76847s) stopped
T02 << 1463152915.04506707 LCAO eigensolver (45249.39483s) stopped
T02 >> 1463152916.25606990 Density (10054.79308s) started
T02 >> 1463152916.25608492 Pseudo density (8305.70831s) started
T02 >> 1463152916.25906205 Calculate density matrix (7585.60442s) started
T02 << 1463152930.48387098 Calculate density matrix (7599.82923s) stopped
T02 >> 1463152930.48393297 Construct density (709.40311s) started
T02 << 1463152931.80031109 Construct density (710.71949s) stopped
T02 >> 1463152931.81403399 Symmetrize density (0.04381s) started
T02 << 1463152931.81408906 Symmetrize density (0.04386s) stopped
T02 << 1463152931.81605101 Pseudo density (8321.26828s) stopped
T02 >> 1463152931.81610608 Atomic density matrices (1531.51779s) started
T02 << 1463152934.72899389 Atomic density matrices (1534.43068s) stopped
T02 >> 1463152934.72904301 Multipole moments (7.18518s) started
T02 << 1463152934.74770999 Multipole moments (7.20385s) stopped
T02 >> 1463152934.74773407 Normalize (3.37242s) started
T02 << 1463152934.75358510 Normalize (3.37827s) stopped
T02 >> 1463152934.75364399 Mix (206.96457s) started
T02 << 1463152935.11532092 Mix (207.32625s) stopped
T02 << 1463152935.11538696 Density (10073.65239s) stopped
T02 >> 1463152935.11541700 Hamiltonian (27958.64720s) started
T02 >> 1463152935.11543202 vbar (12.78528s) started
T02 << 1463152935.13757205 vbar (12.80742s) stopped
T02 >> 1463152935.13770509 XC 3D grid (14730.78240s) started
T02 >> 1463152935.62614393 van der Waals (14252.43022s) started
T02 >> 1463152935.72805691 semilocal (2866.39467s) started
T02 << 1463152941.12095404 semilocal (2871.78757s) stopped
T02 >> 1463152941.19129801 redistribute (1454.03711s) started
T02 << 1463152942.20051003 redistribute (1455.04632s) stopped
T02 >> 1463152942.20062804 libvdwxc nonlocal (9838.18462s) started
T02 << 1463152960.55687094 libvdwxc nonlocal (9856.54087s) stopped
T02 >> 1463152960.55693507 redistribute (1455.04635s) started
T02 << 1463152962.38129306 redistribute (1456.87071s) stopped
T02 << 1463152962.38263702 van der Waals (14279.18671s) stopped
T02 << 1463152962.80703211 XC 3D grid (14758.45172s) stopped
T02 >> 1463152962.80707502 Poisson (2642.78111s) started
T02 << 1463152967.18729806 Poisson (2647.16133s) stopped
T02 >> 1463152967.18741202 Hartree integrate/restrict (202.36300s) started
T02 << 1463152967.22449994 Hartree integrate/restrict (202.40009s) stopped
T02 >> 1463152967.22456694 Hartree integrate/restrict (202.40013s) started
T02 << 1463152967.66823602 Hartree integrate/restrict (202.84380s) stopped
T02 >> 1463152967.66834307 Atomic (5677.53089s) started
T02 >> 1463152967.67185807 XC Correction (0.01978s) started
T02 << 1463152967.67187905 XC Correction (0.01980s) stopped
T02 << 1463152979.99796891 Atomic (5689.86051s) stopped
T02 >> 1463152979.99811411 Communicate (4692.24696s) started
T02 << 1463152993.48959994 Communicate (4705.73845s) stopped
T02 << 1463152993.48965192 Hamiltonian (28017.02144s) stopped
T02 >> 1463152993.48968005 LCAO eigensolver (45249.39485s) started
T02 >> 1463152993.48969507 Potential matrix (944.62458s) started
T02 << 1463152994.91417098 Potential matrix (946.04906s) stopped
T02 >> 1463152994.91427398 DistributedAtomicCorrection (526.55924s) started
T02 << 1463152995.69682693 DistributedAtomicCorrection (527.34179s) stopped
T02 >> 1463152995.69697309 Distribute overlap matrix (4749.60665s) started
T02 >> 1463152995.69699907 blocked summation (3771.90176s) started
T02 << 1463153003.24447298 blocked summation (3779.44923s) stopped
T02 >> 1463153003.25406790 Scalapack redistribute (971.37204s) started
T02 << 1463153003.54291105 Scalapack redistribute (971.66088s) stopped
T02 << 1463153003.54299498 Distribute overlap matrix (4757.45267s) stopped
T02 >> 1463153003.54767799 Blacs Orbital Layouts (37179.65114s) started
T02 >> 1463153003.55587411 General diagonalize (36971.67120s) started
T02 << 1463153060.47440791 General diagonalize (37028.58974s) stopped
T02 >> 1463153060.47445989 Redistribute coefs (3.23683s) started
T02 << 1463153060.47979999 Redistribute coefs (3.24217s) stopped
T02 >> 1463153060.47984695 Send coefs to domains (199.08553s) started
T02 << 1463153062.20985889 Send coefs to domains (200.81554s) stopped
T02 << 1463153062.21031904 Blacs Orbital Layouts (37238.31378s) stopped
T02 >> 1463153062.21035695 Calculate projections (1845.76852s) started
T02 << 1463153065.03786206 Calculate projections (1848.59602s) stopped
T02 << 1463153065.03820491 LCAO eigensolver (45320.94337s) stopped
T02 << 1463153066.20993090 SCF-cycle (84221.21002s) stopped
T02 >> 1463153070.57113910 Force calculation (10942.94732s) started
T02 >> 1463153070.57117510 LCAO forces (8818.30933s) started
T02 >> 1463153070.57150793 Initial (0.00287s) started
T02 << 1463153070.57151794 Initial (0.00288s) stopped
T02 >> 1463153070.57886004 Get density matrix (4703.07565s) started
T02 << 1463153079.76797104 Get density matrix (4712.26476s) stopped
T02 >> 1463153079.76802897 Potential (1224.98350s) started
T02 << 1463153089.35051489 Potential (1234.56599s) stopped
T02 >> 1463153089.35057402 Get density matrix (4712.26481s) started
T02 << 1463153117.38601494 Get density matrix (4740.30025s) stopped
T02 >> 1463153117.38608098 Prepare TCI loop (350.48433s) started
T02 >> 1463153117.38656998 Get neighbors (275.26226s) started
T02 << 1463153119.46174598 Get neighbors (277.33743s) stopped
T02 >> 1463153119.46272612 broadcast dH (75.07372s) started
T02 << 1463153120.46314907 broadcast dH (76.07414s) stopped
T02 << 1463153120.46319199 Prepare TCI loop (353.56144s) stopped
T02 >> 1463153120.46321106 Not so complicated loop (814.77331s) started
T02 << 1463153126.85020089 Not so complicated loop (821.16030s) stopped
T02 >> 1463153126.97520900 Complicated loop (1705.39233s) started
T02 << 1463153140.30887008 Complicated loop (1718.72599s) stopped
T02 >> 1463153140.32260799 Wait for sum (0.01381s) started
T02 << 1463153140.32270598 Wait for sum (0.01391s) stopped
T02 << 1463153140.32272196 LCAO forces (8888.06087s) stopped
T02 << 1463153157.92929602 Force calculation (11030.30548s) stopped
T02 >> 1463153157.94794798 Initialization (18593.93895s) started
T02 << 1463153157.94813895 Initialization (18593.93914s) stopped
T02 >> 1463153157.94841003 Initialization (18593.93916s) started
T02 << 1463153157.94854689 Initialization (18593.93930s) stopped
T02 >> 1463153157.94869089 Initialization (18593.93931s) started
T02 << 1463153157.94882607 Initialization (18593.93945s) stopped
T02 >> 1463153178.34804010 Initialization (18593.93946s) started
T02 >> 1463153178.38520002 Basic WFS set positions (18.60946s) started
T02 >> 1463153178.38522601 Redistribute (0.05217s) started
T02 << 1463153178.38536000 Redistribute (0.05231s) stopped
T02 << 1463153178.56014109 Basic WFS set positions (18.78440s) stopped
T02 >> 1463153178.56018710 Basis functions set positions (290.12501s) started
T02 << 1463153180.95992994 Basis functions set positions (292.52475s) stopped
T02 >> 1463153180.96399307 TCI: Calculate S, T, P (2734.67306s) started
T02 << 1463153204.14397502 TCI: Calculate S, T, P (2757.85304s) stopped
T02 >> 1463153204.14408207 blocked summation (5361.76624s) started
T02 << 1463153257.70712590 blocked summation (5415.32928s) stopped
T02 >> 1463153257.71614099 Scalapack redistribute (667.52715s) started
T02 << 1463153265.13700509 Scalapack redistribute (674.94801s) stopped
T02 >> 1463153265.13807392 blocked summation (5415.32932s) started
T02 << 1463153266.07929397 blocked summation (5416.27054s) stopped
T02 >> 1463153266.08867788 Scalapack redistribute (674.94807s) started
T02 << 1463153266.38261199 Scalapack redistribute (675.24200s) stopped
T02 >> 1463153266.38465905 Redistribute (0.18967s) started
T02 << 1463153266.38544512 Redistribute (0.19045s) stopped
T02 >> 1463153268.26011395 Redistribute (0.19047s) started
T02 << 1463153268.26081705 Redistribute (0.19117s) stopped
T02 >> 1463153268.27674294 LCAO WFS Initialize (9264.93092s) started
T02 >> 1463153268.27679110 Density initialize from wavefunctions (1829.46543s) started
T02 >> 1463153268.28141403 Calculate density matrix (1254.96495s) started
T02 << 1463153278.17436409 Calculate density matrix (1264.85790s) stopped
T02 >> 1463153278.17443991 Construct density (168.38287s) started
T02 << 1463153279.50806189 Construct density (169.71649s) stopped
T02 >> 1463153279.52265692 Symmetrize density (0.01029s) started
T02 << 1463153279.52272701 Symmetrize density (0.01036s) stopped
T02 << 1463153282.75055099 Density initialize from wavefunctions (1843.93919s) stopped
T02 >> 1463153282.75086188 Hamiltonian (7434.44557s) started
T02 >> 1463153282.75088000 vbar (3.09086s) started
T02 << 1463153282.76877308 vbar (3.10875s) stopped
T02 >> 1463153282.76885796 XC 3D grid (3526.83611s) started
T02 >> 1463153283.26834607 van der Waals (3412.19497s) started
T02 >> 1463153283.37822008 semilocal (692.74986s) started
T02 << 1463153288.84737611 semilocal (698.21902s) stopped
T02 >> 1463153288.91892409 redistribute (338.99350s) started
T02 << 1463153289.82728195 redistribute (339.90186s) stopped
T02 >> 1463153289.82733798 libvdwxc nonlocal (2358.01096s) started
T02 << 1463153308.42426610 libvdwxc nonlocal (2376.60789s) stopped
T02 >> 1463153308.42431688 redistribute (339.90190s) started
T02 << 1463153310.04072094 redistribute (341.51831s) stopped
T02 << 1463153310.04212689 van der Waals (3438.96875s) stopped
T02 << 1463153310.45894694 XC 3D grid (3554.52620s) stopped
T02 >> 1463153310.45899606 Poisson (1279.75369s) started
T02 << 1463153320.61056709 Poisson (1289.90526s) stopped
T02 >> 1463153320.61067700 Hartree integrate/restrict (48.60047s) started
T02 << 1463153320.66283488 Hartree integrate/restrict (48.65263s) stopped
T02 >> 1463153320.66292596 Hartree integrate/restrict (48.65269s) started
T02 << 1463153321.17982292 Hartree integrate/restrict (49.16958s) stopped
T02 >> 1463153321.17991304 Atomic (1427.22903s) started
T02 >> 1463153321.18402505 XC Correction (0.00501s) started
T02 << 1463153321.18403912 XC Correction (0.00502s) stopped
T02 << 1463153333.99146199 Atomic (1440.04057s) stopped
T02 >> 1463153333.99172711 Communicate (1148.86407s) started
T02 << 1463153347.08742905 Communicate (1161.95977s) stopped
T02 << 1463153347.08747196 Hamiltonian (7498.78218s) stopped
T02 << 1463153347.08748698 LCAO WFS Initialize (9343.74166s) stopped
T02 << 1463153347.10097694 Initialization (18762.69240s) stopped
T02 >> 1463153347.13128090 SCF-cycle (84221.21004s) started
T02 >> 1463153347.13134789 LCAO eigensolver (45320.94339s) started
T02 >> 1463153347.13136196 Potential matrix (946.04912s) started
T02 << 1463153348.55746388 Potential matrix (947.47522s) stopped
T02 >> 1463153348.55755305 DistributedAtomicCorrection (527.34184s) started
T02 << 1463153349.34566498 DistributedAtomicCorrection (528.12995s) stopped
T02 >> 1463153349.34580803 Distribute overlap matrix (4757.45268s) started
T02 >> 1463153349.34583497 blocked summation (3779.44927s) started
T02 << 1463153356.11194611 blocked summation (3786.21538s) stopped
T02 >> 1463153356.12152410 Scalapack redistribute (971.66092s) started
T02 << 1463153356.94496202 Scalapack redistribute (972.48436s) stopped
T02 << 1463153356.94501996 Distribute overlap matrix (4765.05190s) stopped
T02 >> 1463153356.94954991 Blacs Orbital Layouts (37238.31380s) started
T02 >> 1463153356.95783806 General diagonalize (37028.58978s) started
T02 << 1463153413.25896502 General diagonalize (37084.89090s) stopped
T02 >> 1463153413.25900888 Redistribute coefs (3.24220s) started
T02 << 1463153413.26412392 Redistribute coefs (3.24732s) stopped
T02 >> 1463153413.26416397 Send coefs to domains (200.81558s) started
T02 << 1463153414.23297095 Send coefs to domains (201.78438s) stopped
T02 << 1463153414.23361611 Blacs Orbital Layouts (37295.59787s) stopped
T02 >> 1463153414.23364711 Calculate projections (1848.59607s) started
T02 << 1463153417.05318189 Calculate projections (1851.41561s) stopped
T02 << 1463153417.05359507 LCAO eigensolver (45390.86564s) stopped
T02 >> 1463153418.22672105 Density (10073.65241s) started
T02 >> 1463153418.22673512 Pseudo density (8321.26832s) started
T02 >> 1463153418.22922802 Calculate density matrix (7599.82928s) started
T02 << 1463153432.42137790 Calculate density matrix (7614.02143s) stopped
T02 >> 1463153432.42143393 Construct density (710.71953s) started
T02 << 1463153433.75561905 Construct density (712.05371s) stopped
T02 >> 1463153433.77248907 Symmetrize density (0.04388s) started
T02 << 1463153433.77254391 Symmetrize density (0.04393s) stopped
T02 << 1463153433.77485108 Pseudo density (8336.81644s) stopped
T02 >> 1463153433.77490497 Atomic density matrices (1534.43070s) started
T02 << 1463153436.71098995 Atomic density matrices (1537.36679s) stopped
T02 >> 1463153436.71103907 Multipole moments (7.20387s) started
T02 << 1463153436.73063707 Multipole moments (7.22347s) stopped
T02 >> 1463153436.73066092 Normalize (3.37831s) started
T02 << 1463153436.73702693 Normalize (3.38468s) stopped
T02 >> 1463153436.73706603 Mix (207.32631s) started
T02 << 1463153437.06721807 Mix (207.65647s) stopped
T02 << 1463153437.06727695 Density (10092.49296s) stopped
T02 >> 1463153437.06730390 Hamiltonian (28017.02145s) started
T02 >> 1463153437.06732011 vbar (12.80751s) started
T02 << 1463153437.08721304 vbar (12.82740s) stopped
T02 >> 1463153437.08731103 XC 3D grid (14758.45176s) started
T02 >> 1463153437.57640791 van der Waals (14279.18675s) started
T02 >> 1463153437.68096995 semilocal (2871.78769s) started
T02 << 1463153443.08846593 semilocal (2877.19519s) stopped
T02 >> 1463153443.16057301 redistribute (1456.87075s) started
T02 << 1463153444.15458798 redistribute (1457.86476s) stopped
T02 >> 1463153444.15471005 libvdwxc nonlocal (9856.54091s) started
T02 << 1463153462.38612103 libvdwxc nonlocal (9874.77232s) stopped
T02 >> 1463153462.38618898 redistribute (1457.86479s) started
T02 << 1463153464.20096397 redistribute (1459.67957s) stopped
T02 << 1463153464.20220590 van der Waals (14305.81255s) stopped
T02 << 1463153464.62046099 XC 3D grid (14785.98491s) stopped
T02 >> 1463153464.62050390 Poisson (2647.16142s) started
T02 << 1463153469.00325298 Poisson (2651.54417s) stopped
T02 >> 1463153469.00334907 Hartree integrate/restrict (202.84385s) started
T02 << 1463153469.03974390 Hartree integrate/restrict (202.88024s) stopped
T02 >> 1463153469.03988504 Hartree integrate/restrict (202.88034s) started
T02 << 1463153469.36684299 Hartree integrate/restrict (203.20730s) stopped
T02 >> 1463153469.36691809 Atomic (5689.86054s) started
T02 >> 1463153469.36980605 XC Correction (0.01981s) started
T02 << 1463153469.36982203 XC Correction (0.01983s) stopped
T02 << 1463153482.16212702 Atomic (5702.65575s) stopped
T02 >> 1463153482.16226292 Communicate (4705.73848s) started
T02 << 1463153495.31451702 Communicate (4718.89073s) stopped
T02 << 1463153495.31454396 Hamiltonian (28075.26869s) stopped
T02 >> 1463153495.31456399 LCAO eigensolver (45390.86565s) started
T02 >> 1463153495.31457591 Potential matrix (947.47527s) started
T02 << 1463153496.74448204 Potential matrix (948.90518s) stopped
T02 >> 1463153496.74457407 DistributedAtomicCorrection (528.12999s) started
T02 << 1463153497.54398704 DistributedAtomicCorrection (528.92940s) stopped
T02 >> 1463153497.54408598 Distribute overlap matrix (4765.05191s) started
T02 >> 1463153497.54411006 blocked summation (3786.21542s) started
T02 << 1463153504.27797103 blocked summation (3792.94928s) stopped
T02 >> 1463153504.28726006 Scalapack redistribute (972.48440s) started
T02 << 1463153505.15026999 Scalapack redistribute (973.34741s) stopped
T02 << 1463153505.15037203 Distribute overlap matrix (4772.65819s) stopped
T02 >> 1463153505.15517592 Blacs Orbital Layouts (37295.59789s) started
T02 >> 1463153505.16376591 General diagonalize (37084.89094s) started
T02 << 1463153562.49981093 General diagonalize (37142.22698s) stopped
T02 >> 1463153562.49986410 Redistribute coefs (3.24735s) started
T02 << 1463153562.50547910 Redistribute coefs (3.25296s) stopped
T02 >> 1463153562.50552511 Send coefs to domains (201.78442s) started
T02 << 1463153563.76220894 Send coefs to domains (203.04111s) stopped
T02 << 1463153563.76275802 Blacs Orbital Layouts (37354.20547s) stopped
T02 >> 1463153563.76280189 Calculate projections (1851.41566s) started
T02 << 1463153566.58806705 Calculate projections (1854.24092s) stopped
T02 << 1463153566.58849311 LCAO eigensolver (45462.13958s) stopped
T02 >> 1463153567.79978895 Density (10092.49298s) started
T02 >> 1463153567.79980493 Pseudo density (8336.81648s) started
T02 >> 1463153567.80234909 Calculate density matrix (7614.02147s) started
T02 << 1463153581.97480893 Calculate density matrix (7628.19393s) stopped
T02 >> 1463153581.97487593 Construct density (712.05376s) started
T02 << 1463153583.30844593 Construct density (713.38733s) stopped
T02 >> 1463153583.32334208 Symmetrize density (0.04395s) started
T02 << 1463153583.32341003 Symmetrize density (0.04402s) stopped
T02 << 1463153583.32539797 Pseudo density (8352.34207s) stopped
T02 >> 1463153583.32546592 Atomic density matrices (1537.36681s) started
T02 << 1463153586.23322701 Atomic density matrices (1540.27457s) stopped
T02 >> 1463153586.23328090 Multipole moments (7.22348s) started
T02 << 1463153586.25090504 Multipole moments (7.24111s) stopped
T02 >> 1463153586.25093007 Normalize (3.38471s) started
T02 << 1463153586.25673509 Normalize (3.39051s) stopped
T02 >> 1463153586.25683808 Mix (207.65652s) started
T02 << 1463153586.62462497 Mix (208.02431s) stopped
T02 << 1463153586.62470388 Density (10111.31789s) stopped
T02 >> 1463153586.62473702 Hamiltonian (28075.26870s) started
T02 >> 1463153586.62475395 vbar (12.82745s) started
T02 << 1463153586.65000105 vbar (12.85270s) stopped
T02 >> 1463153586.65012908 XC 3D grid (14785.98494s) started
T02 >> 1463153587.19389606 van der Waals (14305.81260s) started
T02 >> 1463153587.30405807 semilocal (2877.19527s) started
T02 << 1463153592.63580990 semilocal (2882.52702s) stopped
T02 >> 1463153592.70751190 redistribute (1459.67961s) started
T02 << 1463153593.78263211 redistribute (1460.75473s) stopped
T02 >> 1463153593.78280401 libvdwxc nonlocal (9874.77237s) started
T02 << 1463153613.15901804 libvdwxc nonlocal (9894.14859s) stopped
T02 >> 1463153613.15908599 redistribute (1460.75477s) started
T02 << 1463153614.73300600 redistribute (1462.32869s) stopped
T02 << 1463153614.73467708 van der Waals (14333.35339s) stopped
T02 << 1463153615.14945793 XC 3D grid (14814.48427s) stopped
T02 >> 1463153615.14950991 Poisson (2651.54425s) started
T02 << 1463153619.58734703 Poisson (2655.98208s) stopped
T02 >> 1463153619.58744693 Hartree integrate/restrict (203.20733s) started
T02 << 1463153619.63821793 Hartree integrate/restrict (203.25810s) stopped
T02 >> 1463153619.63835812 Hartree integrate/restrict (203.25821s) started
T02 << 1463153620.06566191 Hartree integrate/restrict (203.68551s) stopped
T02 >> 1463153620.06577206 Atomic (5702.65577s) started
T02 >> 1463153620.06924510 XC Correction (0.01984s) started
T02 << 1463153620.06927609 XC Correction (0.01987s) stopped
T02 << 1463153632.86495996 Atomic (5715.45496s) stopped
T02 >> 1463153632.86510801 Communicate (4718.89075s) started
T02 << 1463153645.97748995 Communicate (4732.00313s) stopped
T02 << 1463153645.97753406 Hamiltonian (28134.62150s) stopped
T02 >> 1463153645.97756290 LCAO eigensolver (45462.13960s) started
T02 >> 1463153645.97757697 Potential matrix (948.90524s) started
T02 << 1463153647.40331197 Potential matrix (950.33098s) stopped
T02 >> 1463153647.40341401 DistributedAtomicCorrection (528.92944s) started
T02 << 1463153648.19011497 DistributedAtomicCorrection (529.71614s) stopped
T02 >> 1463153648.19025612 Distribute overlap matrix (4772.65821s) started
T02 >> 1463153648.19028211 blocked summation (3792.94931s) started
T02 << 1463153655.12867188 blocked summation (3799.88770s) stopped
T02 >> 1463153655.13838196 Scalapack redistribute (973.34747s) started
T02 << 1463153655.76358199 Scalapack redistribute (973.97267s) stopped
T02 << 1463153655.76368189 Distribute overlap matrix (4780.23163s) stopped
T02 >> 1463153655.76821709 Blacs Orbital Layouts (37354.20549s) started
T02 >> 1463153655.77650499 General diagonalize (37142.22703s) started
T02 << 1463153711.10159111 General diagonalize (37197.55211s) stopped
T02 >> 1463153711.10163808 Redistribute coefs (3.25300s) started
T02 << 1463153711.10674095 Redistribute coefs (3.25810s) stopped
T02 >> 1463153711.10678005 Send coefs to domains (203.04116s) started
T02 << 1463153711.22136211 Send coefs to domains (203.15574s) stopped
T02 << 1463153711.22212005 Blacs Orbital Layouts (37409.65939s) stopped
T02 >> 1463153711.22216105 Calculate projections (1854.24099s) started
T02 << 1463153714.04714894 Calculate projections (1857.06597s) stopped
T02 << 1463153714.04755092 LCAO eigensolver (45530.20959s) stopped
T02 >> 1463153715.25344706 Density (10111.31791s) started
T02 >> 1463153715.25346208 Pseudo density (8352.34213s) started
T02 >> 1463153715.25589490 Calculate density matrix (7628.19398s) started
T02 << 1463153729.49403095 Calculate density matrix (7642.43212s) stopped
T02 >> 1463153729.49412394 Construct density (713.38739s) started
T02 << 1463153730.82101703 Construct density (714.71429s) stopped
T02 >> 1463153730.83751106 Symmetrize density (0.04404s) started
T02 << 1463153730.83756709 Symmetrize density (0.04409s) stopped
T02 << 1463153730.83983397 Pseudo density (8367.92850s) stopped
T02 >> 1463153730.83988810 Atomic density matrices (1540.27460s) started
T02 << 1463153733.71847010 Atomic density matrices (1543.15318s) stopped
T02 >> 1463153733.71851897 Multipole moments (7.24112s) started
T02 << 1463153733.73642397 Multipole moments (7.25903s) stopped
T02 >> 1463153733.73644900 Normalize (3.39059s) started
T02 << 1463153733.74260712 Normalize (3.39675s) stopped
T02 >> 1463153733.74264908 Mix (208.02439s) started
T02 << 1463153734.11845994 Mix (208.40020s) stopped
T02 << 1463153734.11851907 Density (10130.18298s) stopped
T02 >> 1463153734.11854911 Hamiltonian (28134.62151s) started
T02 >> 1463153734.11856389 vbar (12.85277s) started
T02 << 1463153734.14008999 vbar (12.87430s) stopped
T02 >> 1463153734.14020491 XC 3D grid (14814.48431s) started
T02 >> 1463153734.61998892 van der Waals (14333.35344s) started
T02 >> 1463153734.72567201 semilocal (2882.52716s) started
T02 << 1463153740.09317398 semilocal (2887.89467s) stopped
T02 >> 1463153740.16047692 redistribute (1462.32876s) started
T02 << 1463153741.18640494 redistribute (1463.35469s) stopped
T02 >> 1463153741.18652606 libvdwxc nonlocal (9894.14863s) started
T02 << 1463153759.75300789 libvdwxc nonlocal (9912.71511s) stopped
T02 >> 1463153759.75307703 redistribute (1463.35472s) started
T02 << 1463153761.68359900 redistribute (1465.28524s) stopped
T02 << 1463153761.68561196 van der Waals (14360.41907s) stopped
T02 << 1463153762.09739995 XC 3D grid (14842.44150s) stopped
T02 >> 1463153762.09744310 Poisson (2655.98216s) started
T02 << 1463153766.50818110 Poisson (2660.39290s) stopped
T02 >> 1463153766.50827789 Hartree integrate/restrict (203.68557s) started
T02 << 1463153766.54343891 Hartree integrate/restrict (203.72073s) stopped
T02 >> 1463153766.54354405 Hartree integrate/restrict (203.72081s) started
T02 << 1463153766.88449001 Hartree integrate/restrict (204.06175s) stopped
T02 >> 1463153766.88456202 Atomic (5715.45498s) started
T02 >> 1463153766.88738608 XC Correction (0.01988s) started
T02 << 1463153766.88740492 XC Correction (0.01990s) stopped
T02 << 1463153779.64364910 Atomic (5728.21407s) stopped
T02 >> 1463153779.64377499 Communicate (4732.00316s) started
T02 << 1463153792.62985206 Communicate (4744.98924s) stopped
T02 << 1463153792.62987590 Hamiltonian (28193.13284s) stopped
T02 >> 1463153792.62989712 LCAO eigensolver (45530.20961s) started
T02 >> 1463153792.62990904 Potential matrix (950.33103s) started
T02 << 1463153794.05593801 Potential matrix (951.75706s) stopped
T02 >> 1463153794.05601001 DistributedAtomicCorrection (529.71619s) started
T02 << 1463153794.84605193 DistributedAtomicCorrection (530.50623s) stopped
T02 >> 1463153794.84616399 Distribute overlap matrix (4780.23165s) started
T02 >> 1463153794.84618807 blocked summation (3799.88774s) started
T02 << 1463153801.79991698 blocked summation (3806.84147s) stopped
T02 >> 1463153801.80986094 Scalapack redistribute (973.97272s) started
T02 << 1463153802.43680906 Scalapack redistribute (974.59967s) stopped
T02 << 1463153802.43690991 Distribute overlap matrix (4787.82239s) stopped
T02 >> 1463153802.44159698 Blacs Orbital Layouts (37409.65942s) started
T02 >> 1463153802.45016408 General diagonalize (37197.55215s) started
T02 << 1463153859.21651912 General diagonalize (37254.31850s) stopped
T02 >> 1463153859.21656990 Redistribute coefs (3.25813s) started
T02 << 1463153859.22204590 Redistribute coefs (3.26361s) stopped
T02 >> 1463153859.22209501 Send coefs to domains (203.15582s) started
T02 << 1463153859.47142696 Send coefs to domains (203.40515s) stopped
T02 << 1463153859.47197390 Blacs Orbital Layouts (37466.68979s) stopped
T02 >> 1463153859.47202706 Calculate projections (1857.06602s) started
T02 << 1463153862.29705501 Calculate projections (1859.89105s) stopped
T02 << 1463153862.29744697 LCAO eigensolver (45599.87716s) stopped
T02 >> 1463153863.47030401 Density (10130.18300s) started
T02 >> 1463153863.47032094 Pseudo density (8367.92854s) started
T02 >> 1463153863.47195292 Calculate density matrix (7642.43219s) started
T02 << 1463153877.80097294 Calculate density matrix (7656.76121s) stopped
T02 >> 1463153877.80103993 Construct density (714.71434s) started
T02 << 1463153879.13690591 Construct density (716.05020s) stopped
T02 >> 1463153879.15080690 Symmetrize density (0.04411s) started
T02 << 1463153879.15087605 Symmetrize density (0.04418s) stopped
T02 << 1463153879.15285492 Pseudo density (8383.61108s) stopped
T02 >> 1463153879.15292311 Atomic density matrices (1543.15321s) started
T02 << 1463153882.03220701 Atomic density matrices (1546.03249s) stopped
T02 >> 1463153882.03226089 Multipole moments (7.25904s) started
T02 << 1463153882.04870605 Multipole moments (7.27549s) stopped
T02 >> 1463153882.04872990 Normalize (3.39678s) started
T02 << 1463153882.05459499 Normalize (3.40264s) stopped
T02 >> 1463153882.05466700 Mix (208.40025s) started
T02 << 1463153882.46954608 Mix (208.81513s) stopped
T02 << 1463153882.46961403 Density (10149.18231s) stopped
T02 >> 1463153882.46964788 Hamiltonian (28193.13286s) started
T02 >> 1463153882.46966410 vbar (12.87437s) started
T02 << 1463153882.49248004 vbar (12.89718s) stopped
T02 >> 1463153882.49258494 XC 3D grid (14842.44154s) started
T02 >> 1463153883.04862690 van der Waals (14360.41913s) started
T02 >> 1463153883.15743399 semilocal (2887.89474s) started
T02 << 1463153888.54024196 semilocal (2893.27755s) stopped
T02 >> 1463153888.60895300 redistribute (1465.28532s) started
T02 << 1463153889.60939288 redistribute (1466.28576s) stopped
T02 >> 1463153889.60956192 libvdwxc nonlocal (9912.71516s) started
T02 << 1463153908.69743109 libvdwxc nonlocal (9931.80303s) stopped
T02 >> 1463153908.69751596 redistribute (1466.28580s) started
T02 << 1463153910.29947591 redistribute (1467.88776s) stopped
T02 << 1463153910.30051208 van der Waals (14387.67102s) stopped
T02 << 1463153910.72609997 XC 3D grid (14870.67505s) stopped
T02 >> 1463153910.72615004 Poisson (2660.39298s) started
T02 << 1463153915.13218594 Poisson (2664.79901s) stopped
T02 >> 1463153915.13226390 Hartree integrate/restrict (204.06178s) started
T02 << 1463153915.17098999 Hartree integrate/restrict (204.10051s) stopped
T02 >> 1463153915.17109799 Hartree integrate/restrict (204.10058s) started
T02 << 1463153915.54532790 Hartree integrate/restrict (204.47481s) stopped
T02 >> 1463153915.54543209 Atomic (5728.21409s) started
T02 >> 1463153915.54830503 XC Correction (0.01991s) started
T02 << 1463153915.54832292 XC Correction (0.01993s) stopped
T02 << 1463153927.79217696 Atomic (5740.46084s) stopped
T02 >> 1463153927.79230094 Communicate (4744.98925s) started
T02 << 1463153940.93145394 Communicate (4758.12841s) stopped
T02 << 1463153940.93148398 Hamiltonian (28251.59469s) stopped
T02 >> 1463153940.93150711 LCAO eigensolver (45599.87718s) started
T02 >> 1463153940.93151903 Potential matrix (951.75710s) started
T02 << 1463153942.35552001 Potential matrix (953.18110s) stopped
T02 >> 1463153942.35559106 DistributedAtomicCorrection (530.50626s) started
T02 << 1463153943.13505507 DistributedAtomicCorrection (531.28573s) stopped
T02 >> 1463153943.13515592 Distribute overlap matrix (4787.82241s) started
T02 >> 1463153943.13517904 blocked summation (3806.84150s) started
T02 << 1463153950.01674795 blocked summation (3813.72307s) stopped
T02 >> 1463153950.02553105 Scalapack redistribute (974.59973s) started
T02 << 1463153950.71486211 Scalapack redistribute (975.28906s) stopped
T02 << 1463153950.71493006 Distribute overlap matrix (4795.40218s) stopped
T02 >> 1463153950.71928811 Blacs Orbital Layouts (37466.68981s) started
T02 >> 1463153950.72757101 General diagonalize (37254.31854s) started
T02 << 1463154007.99401999 General diagonalize (37311.58499s) stopped
T02 >> 1463154007.99407196 Redistribute coefs (3.26364s) started
T02 << 1463154007.99952006 Redistribute coefs (3.26909s) stopped
T02 >> 1463154007.99956799 Send coefs to domains (203.40519s) started
T02 << 1463154008.09464407 Send coefs to domains (203.50027s) stopped
T02 << 1463154008.09512496 Blacs Orbital Layouts (37524.06565s) stopped
T02 >> 1463154008.09516501 Calculate projections (1859.89111s) started
T02 << 1463154010.92006397 Calculate projections (1862.71600s) stopped
T02 << 1463154010.92028689 LCAO eigensolver (45669.86596s) stopped
T02 << 1463154012.12382197 SCF-cycle (84886.20258s) stopped
T02 >> 1463154016.47483897 Force calculation (11030.30550s) started
T02 >> 1463154016.47487593 LCAO forces (8888.06088s) started
T02 >> 1463154016.47522712 Initial (0.00289s) started
T02 << 1463154016.47523808 Initial (0.00290s) stopped
T02 >> 1463154016.48246908 Get density matrix (4740.30029s) started
T02 << 1463154025.65039110 Get density matrix (4749.46821s) stopped
T02 >> 1463154025.65046000 Potential (1234.56603s) started
T02 << 1463154035.32016993 Potential (1244.23574s) stopped
T02 >> 1463154035.32023597 Get density matrix (4749.46827s) started
T02 << 1463154063.45415998 Get density matrix (4777.60219s) stopped
T02 >> 1463154063.45430899 Prepare TCI loop (353.56145s) started
T02 >> 1463154063.45476699 Get neighbors (277.33748s) started
T02 << 1463154065.79767990 Get neighbors (279.68039s) stopped
T02 >> 1463154065.79797196 broadcast dH (76.07417s) started
T02 << 1463154066.58319712 broadcast dH (76.85939s) stopped
T02 << 1463154066.58324909 Prepare TCI loop (356.69039s) stopped
T02 >> 1463154066.58326888 Not so complicated loop (821.16033s) started
T02 << 1463154073.40407991 Not so complicated loop (827.98114s) stopped
T02 >> 1463154073.55726099 Complicated loop (1718.72604s) started
T02 << 1463154087.57075810 Complicated loop (1732.73953s) stopped
T02 >> 1463154087.58603191 Wait for sum (0.01393s) started
T02 << 1463154087.58612800 Wait for sum (0.01402s) stopped
T02 << 1463154087.58614302 LCAO forces (8959.17215s) stopped
T02 << 1463154105.09567404 Force calculation (11118.92634s) stopped
T02 >> 1463154105.11601210 Initialization (18762.69242s) started
T02 << 1463154105.11620998 Initialization (18762.69262s) stopped
T02 >> 1463154105.11652994 Initialization (18762.69267s) started
T02 << 1463154105.11667395 Initialization (18762.69281s) stopped
T02 >> 1463154105.11681199 Initialization (18762.69283s) started
T02 << 1463154105.11694789 Initialization (18762.69296s) stopped
T02 >> 1463154125.44852090 Initialization (18762.69298s) started
T02 >> 1463154125.53572893 Basic WFS set positions (18.78442s) started
T02 >> 1463154125.53575802 Redistribute (0.05232s) started
T02 << 1463154125.53590488 Redistribute (0.05247s) stopped
T02 << 1463154125.71232009 Basic WFS set positions (18.96101s) stopped
T02 >> 1463154125.71236706 Basis functions set positions (292.52478s) started
T02 << 1463154128.15183997 Basis functions set positions (294.96425s) stopped
T02 >> 1463154128.15680099 TCI: Calculate S, T, P (2757.85307s) started
T02 << 1463154152.37299800 TCI: Calculate S, T, P (2782.06927s) stopped
T02 >> 1463154152.37314606 blocked summation (5416.27057s) started
T02 << 1463154206.28021598 blocked summation (5470.17764s) stopped
T02 >> 1463154206.28898501 Scalapack redistribute (675.24205s) started
T02 << 1463154209.65701199 Scalapack redistribute (678.61008s) stopped
T02 >> 1463154209.65806007 blocked summation (5470.17768s) started
T02 << 1463154210.74494290 blocked summation (5471.26457s) stopped
T02 >> 1463154210.75429106 Scalapack redistribute (678.61015s) started
T02 << 1463154211.03339005 Scalapack redistribute (678.88925s) stopped
T02 >> 1463154211.03600502 Redistribute (0.19119s) started
T02 << 1463154211.03686190 Redistribute (0.19205s) stopped
T02 >> 1463154212.85632801 Redistribute (0.19207s) started
T02 << 1463154212.85703492 Redistribute (0.19278s) stopped
T02 >> 1463154212.87311792 LCAO WFS Initialize (9343.74168s) started
T02 >> 1463154212.87316108 Density initialize from wavefunctions (1843.93925s) started
T02 >> 1463154212.87745690 Calculate density matrix (1264.85795s) started
T02 << 1463154223.73315191 Calculate density matrix (1275.71365s) stopped
T02 >> 1463154223.73323011 Construct density (169.71655s) started
T02 << 1463154225.05631208 Construct density (171.03963s) stopped
T02 >> 1463154225.07184505 Symmetrize density (0.01038s) started
T02 << 1463154225.07191205 Symmetrize density (0.01044s) stopped
T02 << 1463154228.24342990 Density initialize from wavefunctions (1859.30952s) stopped
T02 >> 1463154228.24375200 Hamiltonian (7498.78219s) started
T02 >> 1463154228.24376988 vbar (3.10880s) started
T02 << 1463154228.27812696 vbar (3.14316s) stopped
T02 >> 1463154228.27824998 XC 3D grid (3554.52623s) started
T02 >> 1463154228.71857190 van der Waals (3438.96886s) started
T02 >> 1463154228.82486105 semilocal (698.21907s) started
T02 << 1463154234.27616310 semilocal (703.67037s) stopped
T02 >> 1463154234.34492207 redistribute (341.51840s) started
T02 << 1463154235.29737496 redistribute (342.47085s) stopped
T02 >> 1463154235.29742694 libvdwxc nonlocal (2376.60793s) started
T02 << 1463154253.98203492 libvdwxc nonlocal (2395.29253s) stopped
T02 >> 1463154253.98209190 redistribute (342.47089s) started
T02 << 1463154255.68900800 redistribute (344.17780s) stopped
T02 << 1463154255.69055891 van der Waals (3465.94085s) stopped
T02 << 1463154256.10382199 XC 3D grid (3582.35181s) stopped
T02 >> 1463154256.10387111 Poisson (1289.90534s) started
T02 << 1463154265.62534308 Poisson (1299.42682s) stopped
T02 >> 1463154265.62541699 Hartree integrate/restrict (49.16963s) started
T02 << 1463154265.66980910 Hartree integrate/restrict (49.21402s) stopped
T02 >> 1463154265.66987205 Hartree integrate/restrict (49.21406s) started
T02 << 1463154265.99714303 Hartree integrate/restrict (49.54133s) stopped
T02 >> 1463154265.99723411 Atomic (1440.04060s) started
T02 >> 1463154266.00199604 XC Correction (0.00504s) started
T02 << 1463154266.00202703 XC Correction (0.00507s) stopped
T02 << 1463154279.03881001 Atomic (1453.08217s) stopped
T02 >> 1463154279.03906989 Communicate (1161.95980s) started
T02 << 1463154292.77165294 Communicate (1175.69239s) stopped
T02 << 1463154292.77168298 Hamiltonian (7563.31012s) stopped
T02 << 1463154292.77169704 LCAO WFS Initialize (9423.64026s) stopped
T02 << 1463154292.78441095 Initialization (18930.02887s) stopped
T02 >> 1463154292.81482911 SCF-cycle (84886.20260s) started
T02 >> 1463154292.81489110 LCAO eigensolver (45669.86598s) started
T02 >> 1463154292.81490493 Potential matrix (953.18114s) started
T02 << 1463154294.23203707 Potential matrix (954.59828s) stopped
T02 >> 1463154294.23212290 DistributedAtomicCorrection (531.28576s) started
T02 << 1463154295.02808499 DistributedAtomicCorrection (532.08173s) stopped
T02 >> 1463154295.02822900 Distribute overlap matrix (4795.40219s) started
T02 >> 1463154295.02825499 blocked summation (3813.72310s) started
T02 << 1463154302.39253306 blocked summation (3821.08738s) stopped
T02 >> 1463154302.40218806 Scalapack redistribute (975.28910s) started
T02 << 1463154302.71782088 Scalapack redistribute (975.60473s) stopped
T02 << 1463154302.71792293 Distribute overlap matrix (4803.09189s) stopped
T02 >> 1463154302.72224092 Blacs Orbital Layouts (37524.06567s) started
T02 >> 1463154302.73015904 General diagonalize (37311.58504s) started
T02 << 1463154360.52529812 General diagonalize (37369.38018s) stopped
T02 >> 1463154360.52535009 Redistribute coefs (3.26913s) started
T02 << 1463154360.53073502 Redistribute coefs (3.27452s) stopped
T02 >> 1463154360.53078604 Send coefs to domains (203.50031s) started
T02 << 1463154360.61884904 Send coefs to domains (203.58838s) stopped
T02 << 1463154360.61916399 Blacs Orbital Layouts (37581.96259s) stopped
T02 >> 1463154360.61920595 Calculate projections (1862.71607s) started
T02 << 1463154363.43237090 Calculate projections (1865.52923s) stopped
T02 << 1463154363.43273807 LCAO eigensolver (45740.48383s) stopped
T02 >> 1463154364.65121603 Density (10149.18232s) started
T02 >> 1463154364.65123200 Pseudo density (8383.61113s) started
T02 >> 1463154364.65352511 Calculate density matrix (7656.76126s) started
T02 << 1463154378.83301902 Calculate density matrix (7670.94075s) stopped
T02 >> 1463154378.83308697 Construct density (716.05026s) started
T02 << 1463154380.16072106 Construct density (717.37790s) stopped
T02 >> 1463154380.17534208 Symmetrize density (0.04420s) started
T02 << 1463154380.17541194 Symmetrize density (0.04427s) stopped
T02 << 1463154380.17728209 Pseudo density (8399.13718s) stopped
T02 >> 1463154380.17735004 Atomic density matrices (1546.03252s) started
T02 << 1463154383.16487694 Atomic density matrices (1549.02005s) stopped
T02 >> 1463154383.16493297 Multipole moments (7.27551s) started
T02 << 1463154383.18143201 Multipole moments (7.29200s) stopped
T02 >> 1463154383.18145704 Normalize (3.40270s) started
T02 << 1463154383.18742299 Normalize (3.40866s) stopped
T02 >> 1463154383.18747902 Mix (208.81520s) started
T02 << 1463154383.54173899 Mix (209.16946s) stopped
T02 << 1463154383.54178691 Density (10168.07289s) stopped
T02 >> 1463154383.54181695 Hamiltonian (28251.59471s) started
T02 >> 1463154383.54183197 vbar (12.89724s) started
T02 << 1463154383.56626701 vbar (12.92167s) stopped
T02 >> 1463154383.56637907 XC 3D grid (14870.67509s) started
T02 >> 1463154384.02699399 van der Waals (14387.67104s) started
T02 >> 1463154384.13129902 semilocal (2893.27764s) started
T02 << 1463154389.47833896 semilocal (2898.62468s) stopped
T02 >> 1463154389.55465603 redistribute (1467.88780s) started
T02 << 1463154390.60099506 redistribute (1468.93414s) stopped
T02 >> 1463154390.60116506 libvdwxc nonlocal (9931.80309s) started
T02 << 1463154409.32564712 libvdwxc nonlocal (9950.52758s) stopped
T02 >> 1463154409.32571793 redistribute (1468.93418s) started
T02 << 1463154410.89686108 redistribute (1470.50532s) stopped
T02 << 1463154410.89809108 van der Waals (14414.54214s) stopped
T02 << 1463154411.32099390 XC 3D grid (14898.42971s) stopped
T02 >> 1463154411.32105303 Poisson (2664.79907s) started
T02 << 1463154415.79473209 Poisson (2669.27275s) stopped
T02 >> 1463154415.79482603 Hartree integrate/restrict (204.47487s) started
T02 << 1463154415.83308411 Hartree integrate/restrict (204.51312s) stopped
T02 >> 1463154415.83317709 Hartree integrate/restrict (204.51319s) started
T02 << 1463154416.16351104 Hartree integrate/restrict (204.84353s) stopped
T02 >> 1463154416.16358495 Atomic (5740.46086s) started
T02 >> 1463154416.16654110 XC Correction (0.01995s) started
T02 << 1463154416.16656494 XC Correction (0.01997s) stopped
T02 << 1463154429.15812802 Atomic (5753.45540s) stopped
T02 >> 1463154429.15826511 Communicate (4758.12843s) started
T02 << 1463154442.66585302 Communicate (4771.63601s) stopped
T02 << 1463154442.66588712 Hamiltonian (28310.71878s) stopped
T02 >> 1463154442.66591096 LCAO eigensolver (45740.48384s) started
T02 >> 1463154442.66592407 Potential matrix (954.59833s) started
T02 << 1463154444.09149909 Potential matrix (956.02390s) stopped
T02 >> 1463154444.09158301 DistributedAtomicCorrection (532.08177s) started
T02 << 1463154444.86763811 DistributedAtomicCorrection (532.85783s) stopped
T02 >> 1463154444.86774898 Distribute overlap matrix (4803.09190s) started
T02 >> 1463154444.86777401 blocked summation (3821.08742s) started
T02 << 1463154452.13996291 blocked summation (3828.35961s) stopped
T02 >> 1463154452.14892411 Scalapack redistribute (975.60479s) started
T02 << 1463154452.56420302 Scalapack redistribute (976.02007s) stopped
T02 << 1463154452.56429100 Distribute overlap matrix (4810.78844s) stopped
T02 >> 1463154452.56874895 Blacs Orbital Layouts (37581.96262s) started
T02 >> 1463154452.57649803 General diagonalize (37369.38022s) started
T02 << 1463154509.42553401 General diagonalize (37426.22925s) stopped
T02 >> 1463154509.42557812 Redistribute coefs (3.27455s) started
T02 << 1463154509.43022895 Redistribute coefs (3.27921s) stopped
T02 >> 1463154509.43026805 Send coefs to domains (203.58842s) started
T02 << 1463154509.54218102 Send coefs to domains (203.70033s) stopped
T02 << 1463154509.54243898 Blacs Orbital Layouts (37638.93631s) stopped
T02 >> 1463154509.54249001 Calculate projections (1865.52929s) started
T02 << 1463154512.37430096 Calculate projections (1868.36110s) stopped
T02 << 1463154512.37447500 LCAO eigensolver (45810.19241s) stopped
T02 >> 1463154513.57008195 Density (10168.07290s) started
T02 >> 1463154513.57009792 Pseudo density (8399.13724s) started
T02 >> 1463154513.57261992 Calculate density matrix (7670.94080s) started
T02 << 1463154527.89075994 Calculate density matrix (7685.25894s) stopped
T02 >> 1463154527.89085102 Construct density (717.37796s) started
T02 << 1463154529.21589994 Construct density (718.70301s) stopped
T02 >> 1463154529.23243189 Symmetrize density (0.04429s) started
T02 << 1463154529.23248911 Symmetrize density (0.04435s) stopped
T02 << 1463154529.23479009 Pseudo density (8414.80193s) stopped
T02 >> 1463154529.23484612 Atomic density matrices (1549.02008s) started
T02 << 1463154532.20770693 Atomic density matrices (1551.99294s) stopped
T02 >> 1463154532.20775890 Multipole moments (7.29202s) started
T02 << 1463154532.22496200 Multipole moments (7.30922s) stopped
T02 >> 1463154532.22498608 Normalize (3.40870s) started
T02 << 1463154532.23148108 Normalize (3.41520s) stopped
T02 >> 1463154532.23151994 Mix (209.16951s) started
T02 << 1463154532.58936405 Mix (209.52735s) stopped
T02 << 1463154532.58941793 Density (10187.09224s) stopped
T02 >> 1463154532.58944392 Hamiltonian (28310.71879s) started
T02 >> 1463154532.58945799 vbar (12.92173s) started
T02 << 1463154532.61185002 vbar (12.94413s) stopped
T02 >> 1463154532.61200500 XC 3D grid (14898.42975s) started
T02 >> 1463154533.07907796 van der Waals (14414.54217s) started
T02 >> 1463154533.18543410 semilocal (2898.62479s) started
T02 << 1463154538.66330791 semilocal (2904.10267s) stopped
T02 >> 1463154538.73412704 redistribute (1470.50536s) started
T02 << 1463154539.62159801 redistribute (1471.39283s) stopped
T02 >> 1463154539.62172008 libvdwxc nonlocal (9950.52762s) started
T02 << 1463154558.16248107 libvdwxc nonlocal (9969.06838s) stopped
T02 >> 1463154558.16253805 redistribute (1471.39287s) started
T02 << 1463154559.99126697 redistribute (1473.22160s) stopped
T02 << 1463154559.99231195 van der Waals (14441.45540s) stopped
T02 << 1463154560.41638899 XC 3D grid (14926.23414s) stopped
T02 >> 1463154560.41643000 Poisson (2669.27282s) started
T02 << 1463154564.80525899 Poisson (2673.66165s) stopped
T02 >> 1463154564.80534792 Hartree integrate/restrict (204.84356s) started
T02 << 1463154564.84079289 Hartree integrate/restrict (204.87900s) stopped
T02 >> 1463154564.84084797 Hartree integrate/restrict (204.87904s) started
T02 << 1463154565.23138595 Hartree integrate/restrict (205.26958s) stopped
T02 >> 1463154565.23148894 Atomic (5753.45543s) started
T02 >> 1463154565.23497701 XC Correction (0.01998s) started
T02 << 1463154565.23499990 XC Correction (0.02000s) stopped
T02 << 1463154578.27393794 Atomic (5766.49788s) stopped
T02 >> 1463154578.27408910 Communicate (4771.63604s) started
T02 << 1463154592.10903502 Communicate (4785.47098s) stopped
T02 << 1463154592.10906506 Hamiltonian (28370.23841s) stopped
T02 >> 1463154592.10908794 LCAO eigensolver (45810.19243s) started
T02 >> 1463154592.10910010 Potential matrix (956.02395s) started
T02 << 1463154593.53853989 Potential matrix (957.45339s) stopped
T02 >> 1463154593.53862810 DistributedAtomicCorrection (532.85786s) started
T02 << 1463154594.33475590 DistributedAtomicCorrection (533.65399s) stopped
T02 >> 1463154594.33490109 Distribute overlap matrix (4810.78846s) started
T02 >> 1463154594.33492708 blocked summation (3828.35964s) started
T02 << 1463154601.59797907 blocked summation (3835.62269s) stopped
T02 >> 1463154601.60708094 Scalapack redistribute (976.02012s) started
T02 << 1463154601.96479702 Scalapack redistribute (976.37784s) stopped
T02 << 1463154601.96490407 Distribute overlap matrix (4818.41846s) stopped
T02 >> 1463154601.96923399 Blacs Orbital Layouts (37638.93633s) started
T02 >> 1463154601.97707605 General diagonalize (37426.22929s) started
T02 << 1463154659.28960299 General diagonalize (37483.54182s) stopped
T02 >> 1463154659.28965807 Redistribute coefs (3.27924s) started
T02 << 1463154659.29502797 Redistribute coefs (3.28461s) stopped
T02 >> 1463154659.29507709 Send coefs to domains (203.70040s) started
T02 << 1463154659.79157209 Send coefs to domains (204.19690s) stopped
T02 << 1463154659.79188609 Blacs Orbital Layouts (37696.75898s) stopped
T02 >> 1463154659.79194808 Calculate projections (1868.36115s) started
T02 << 1463154662.60951400 Calculate projections (1871.17872s) stopped
T02 << 1463154662.60972500 LCAO eigensolver (45880.69306s) stopped
T02 >> 1463154663.79493904 Density (10187.09225s) started
T02 >> 1463154663.79495597 Pseudo density (8414.80197s) started
T02 >> 1463154663.79724789 Calculate density matrix (7685.25901s) started
T02 << 1463154678.03465796 Calculate density matrix (7699.49642s) stopped
T02 >> 1463154678.03477097 Construct density (718.70306s) started
T02 << 1463154679.35591698 Construct density (720.02421s) stopped
T02 >> 1463154679.36965799 Symmetrize density (0.04436s) started
T02 << 1463154679.36972594 Symmetrize density (0.04443s) stopped
T02 << 1463154679.37170506 Pseudo density (8430.37872s) stopped
T02 >> 1463154679.37177396 Atomic density matrices (1551.99297s) started
T02 << 1463154682.30931091 Atomic density matrices (1554.93050s) stopped
T02 >> 1463154682.30936694 Multipole moments (7.30924s) started
T02 << 1463154682.32603312 Multipole moments (7.32591s) stopped
T02 >> 1463154682.32605696 Normalize (3.41523s) started
T02 << 1463154682.33185506 Normalize (3.42102s) stopped
T02 >> 1463154682.33190894 Mix (209.52740s) started
T02 << 1463154682.73083806 Mix (209.92633s) stopped
T02 << 1463154682.73088408 Density (10206.02820s) stopped
T02 >> 1463154682.73090696 Hamiltonian (28370.23842s) started
T02 >> 1463154682.73092103 vbar (12.94421s) started
T02 << 1463154682.75424290 vbar (12.96754s) stopped
T02 >> 1463154682.75446010 XC 3D grid (14926.23417s) started
T02 >> 1463154683.20637393 van der Waals (14441.45543s) started
T02 >> 1463154683.31377292 semilocal (2904.10273s) started
T02 << 1463154688.69905710 semilocal (2909.48801s) stopped
T02 >> 1463154688.76997304 redistribute (1473.22166s) started
T02 << 1463154689.78190708 redistribute (1474.23359s) stopped
T02 >> 1463154689.78203011 libvdwxc nonlocal (9969.06842s) started
T02 << 1463154708.11119795 libvdwxc nonlocal (9987.39759s) stopped
T02 >> 1463154708.11125898 redistribute (1474.23362s) started
T02 << 1463154709.91068912 redistribute (1476.03305s) stopped
T02 << 1463154709.91201997 van der Waals (14468.16108s) stopped
T02 << 1463154710.33577204 XC 3D grid (14953.81548s) stopped
T02 >> 1463154710.33581305 Poisson (2673.66172s) started
T02 << 1463154714.71144700 Poisson (2678.03735s) stopped
T02 >> 1463154714.71151209 Hartree integrate/restrict (205.26962s) started
T02 << 1463154714.74669909 Hartree integrate/restrict (205.30481s) stopped
T02 >> 1463154714.74675894 Hartree integrate/restrict (205.30485s) started
T02 << 1463154715.13676190 Hartree integrate/restrict (205.69485s) stopped
T02 >> 1463154715.13683391 Atomic (5766.49790s) started
T02 >> 1463154715.13972998 XC Correction (0.02002s) started
T02 << 1463154715.13974810 XC Correction (0.02004s) stopped
T02 << 1463154728.12095189 Atomic (5779.48202s) stopped
T02 >> 1463154728.12108707 Communicate (4785.47100s) started
T02 << 1463154741.57943296 Communicate (4798.92935s) stopped
T02 << 1463154741.57947111 Hamiltonian (28429.08699s) stopped
T02 >> 1463154741.57949591 LCAO eigensolver (45880.69308s) started
T02 >> 1463154741.57950902 Potential matrix (957.45344s) started
T02 << 1463154742.99774098 Potential matrix (958.87167s) stopped
T02 >> 1463154742.99782491 DistributedAtomicCorrection (533.65403s) started
T02 << 1463154743.79388309 DistributedAtomicCorrection (534.45009s) stopped
T02 >> 1463154743.79399991 Distribute overlap matrix (4818.41847s) started
T02 >> 1463154743.79402399 blocked summation (3835.62273s) started
T02 << 1463154750.90700793 blocked summation (3842.73571s) stopped
T02 >> 1463154750.91603303 Scalapack redistribute (976.37790s) started
T02 << 1463154751.42239404 Scalapack redistribute (976.88426s) stopped
T02 << 1463154751.42248106 Distribute overlap matrix (4826.04695s) stopped
T02 >> 1463154751.42683601 Blacs Orbital Layouts (37696.75900s) started
T02 >> 1463154751.43456793 General diagonalize (37483.54186s) started
T02 << 1463154807.07122898 General diagonalize (37539.17852s) stopped
T02 >> 1463154807.07127309 Redistribute coefs (3.28464s) started
T02 << 1463154807.07588601 Redistribute coefs (3.28926s) stopped
T02 >> 1463154807.07592511 Send coefs to domains (204.19698s) started
T02 << 1463154807.21672702 Send coefs to domains (204.33778s) stopped
T02 << 1463154807.21690798 Blacs Orbital Layouts (37752.54907s) stopped
T02 >> 1463154807.21694899 Calculate projections (1871.17878s) started
T02 << 1463154810.04921198 Calculate projections (1874.01104s) stopped
T02 << 1463154810.04938698 LCAO eigensolver (45949.16297s) stopped
T02 >> 1463154811.22819996 Density (10206.02821s) started
T02 >> 1463154811.22821403 Pseudo density (8430.37878s) started
T02 >> 1463154811.23053288 Calculate density matrix (7699.49650s) started
T02 << 1463154825.45896602 Calculate density matrix (7713.72493s) stopped
T02 >> 1463154825.45902300 Construct density (720.02427s) started
T02 << 1463154826.78680706 Construct density (721.35205s) stopped
T02 >> 1463154826.80324292 Symmetrize density (0.04445s) started
T02 << 1463154826.80329990 Symmetrize density (0.04451s) stopped
T02 << 1463154826.80561399 Pseudo density (8445.95618s) stopped
T02 >> 1463154826.80567408 Atomic density matrices (1554.93053s) started
T02 << 1463154829.77747202 Atomic density matrices (1557.90233s) stopped
T02 >> 1463154829.77752304 Multipole moments (7.32592s) started
T02 << 1463154829.79417205 Multipole moments (7.34257s) stopped
T02 >> 1463154829.79419494 Normalize (3.42106s) started
T02 << 1463154829.80039692 Normalize (3.42726s) stopped
T02 >> 1463154829.80043507 Mix (209.92638s) started
T02 << 1463154830.19061089 Mix (210.31655s) stopped
T02 << 1463154830.19067192 Density (10224.99068s) stopped
T02 >> 1463154830.19070005 Hamiltonian (28429.08700s) started
T02 >> 1463154830.19071388 vbar (12.96766s) started
T02 << 1463154830.21224904 vbar (12.98920s) stopped
T02 >> 1463154830.21235108 XC 3D grid (14953.81551s) started
T02 >> 1463154830.74157691 van der Waals (14468.16112s) started
T02 >> 1463154830.84939289 semilocal (2909.48809s) started
T02 << 1463154836.18363500 semilocal (2914.82233s) stopped
T02 >> 1463154836.25382900 redistribute (1476.03309s) started
T02 << 1463154837.30173206 redistribute (1477.08100s) stopped
T02 >> 1463154837.30185008 libvdwxc nonlocal (9987.39763s) started
T02 << 1463154855.52330089 libvdwxc nonlocal (10005.61908s) stopped
T02 >> 1463154855.52337408 redistribute (1477.08103s) started
T02 << 1463154857.43509507 redistribute (1478.99275s) stopped
T02 << 1463154857.43626499 van der Waals (14494.85580s) stopped
T02 << 1463154857.85935307 XC 3D grid (14981.46252s) stopped
T02 >> 1463154857.85939407 Poisson (2678.03740s) started
T02 << 1463154862.22848201 Poisson (2682.40648s) stopped
T02 >> 1463154862.22862601 Hartree integrate/restrict (205.69488s) started
T02 << 1463154862.26548791 Hartree integrate/restrict (205.73174s) stopped
T02 >> 1463154862.26558495 Hartree integrate/restrict (205.73181s) started
T02 << 1463154862.64130592 Hartree integrate/restrict (206.10753s) stopped
T02 >> 1463154862.64138889 Atomic (5779.48205s) started
T02 >> 1463154862.64421511 XC Correction (0.02005s) started
T02 << 1463154862.64423299 XC Correction (0.02007s) stopped
T02 << 1463154875.25208497 Atomic (5792.09275s) stopped
T02 >> 1463154875.25220799 Communicate (4798.92937s) started
T02 << 1463154888.69973707 Communicate (4812.37690s) stopped
T02 << 1463154888.69977093 Hamiltonian (28487.59607s) stopped
T02 >> 1463154888.69979405 LCAO eigensolver (45949.16299s) started
T02 >> 1463154888.69980693 Potential matrix (958.87172s) started
T02 << 1463154890.12717509 Potential matrix (960.29909s) stopped
T02 >> 1463154890.12726092 DistributedAtomicCorrection (534.45013s) started
T02 << 1463154890.90226102 DistributedAtomicCorrection (535.22513s) stopped
T02 >> 1463154890.90236902 Distribute overlap matrix (4826.04697s) started
T02 >> 1463154890.90239310 blocked summation (3842.73574s) started
T02 << 1463154898.08964396 blocked summation (3849.92299s) stopped
T02 >> 1463154898.09880710 Scalapack redistribute (976.88431s) started
T02 << 1463154898.53717709 Scalapack redistribute (977.32268s) stopped
T02 << 1463154898.53727388 Distribute overlap matrix (4833.68187s) stopped
T02 >> 1463154898.54190207 Blacs Orbital Layouts (37752.54909s) started
T02 >> 1463154898.54962611 General diagonalize (37539.17855s) started
T02 << 1463154954.61702490 General diagonalize (37595.24595s) stopped
T02 >> 1463154954.61706805 Redistribute coefs (3.28929s) started
T02 << 1463154954.62189507 Redistribute coefs (3.29412s) stopped
T02 >> 1463154954.62193394 Send coefs to domains (204.33781s) started
T02 << 1463154954.93860888 Send coefs to domains (204.65449s) stopped
T02 << 1463154954.93881106 Blacs Orbital Layouts (37808.94600s) stopped
T02 >> 1463154954.93885112 Calculate projections (1874.01109s) started
T02 << 1463154957.77093911 Calculate projections (1876.84317s) stopped
T02 << 1463154957.77125692 LCAO eigensolver (46018.23445s) stopped
T02 << 1463154958.97051191 SCF-cycle (85552.35829s) stopped
T02 >> 1463154963.31333899 Force calculation (11118.92637s) started
T02 >> 1463154963.31337500 LCAO forces (8959.17216s) started
T02 >> 1463154963.31371188 Initial (0.00291s) started
T02 << 1463154963.31372309 Initial (0.00292s) stopped
T02 >> 1463154963.32102299 Get density matrix (4777.60224s) started
T02 << 1463154972.52021790 Get density matrix (4786.80143s) stopped
T02 >> 1463154972.52027607 Potential (1244.23579s) started
T02 << 1463154982.15907192 Potential (1253.87459s) stopped
T02 >> 1463154982.15912795 Get density matrix (4786.80148s) started
T02 << 1463155010.15515399 Get density matrix (4814.79751s) stopped
T02 >> 1463155010.15522194 Prepare TCI loop (356.69040s) started
T02 >> 1463155010.15583706 Get neighbors (279.68044s) started
T02 << 1463155012.26884294 Get neighbors (281.79345s) stopped
T02 >> 1463155012.26975298 broadcast dH (76.85942s) started
T02 << 1463155013.27713895 broadcast dH (77.86681s) stopped
T02 << 1463155013.27718210 Prepare TCI loop (359.81236s) stopped
T02 >> 1463155013.27720094 Not so complicated loop (827.98118s) started
T02 << 1463155019.57873607 Not so complicated loop (834.28272s) stopped
T02 >> 1463155019.70611596 Complicated loop (1732.73958s) started
T02 << 1463155033.06397295 Complicated loop (1746.09743s) stopped
T02 >> 1463155033.07979989 Wait for sum (0.01404s) started
T02 << 1463155033.07990503 Wait for sum (0.01415s) stopped
T02 << 1463155033.07992291 LCAO forces (9028.93871s) stopped
T02 << 1463155051.99195290 Force calculation (11207.60498s) stopped
T02 >> 1463155052.01099706 Initialization (18930.02889s) started
T02 << 1463155052.01118302 Initialization (18930.02908s) stopped
T02 >> 1463155052.01143694 Initialization (18930.02910s) started
T02 << 1463155052.01157594 Initialization (18930.02924s) stopped
T02 >> 1463155052.01171494 Initialization (18930.02925s) started
T02 << 1463155052.01185107 Initialization (18930.02939s) stopped
T02 >> 1463155072.29087806 Initialization (18930.02941s) started
T02 >> 1463155072.44421911 Basic WFS set positions (18.96104s) started
T02 >> 1463155072.44424391 Redistribute (0.05248s) started
T02 << 1463155072.44438291 Redistribute (0.05262s) stopped
T02 << 1463155072.62204909 Basic WFS set positions (19.13887s) stopped
T02 >> 1463155072.62209511 Basis functions set positions (294.96428s) started
T02 << 1463155075.01940703 Basis functions set positions (297.36160s) stopped
T02 >> 1463155075.02403498 TCI: Calculate S, T, P (2782.06931s) started
T02 << 1463155099.44070911 TCI: Calculate S, T, P (2806.48598s) stopped
T02 >> 1463155099.44080210 blocked summation (5471.26461s) started
T02 << 1463155150.97446299 blocked summation (5522.79827s) stopped
T02 >> 1463155150.98362303 Scalapack redistribute (678.88930s) started
T02 << 1463155156.78226709 Scalapack redistribute (684.68795s) stopped
T02 >> 1463155156.78328204 blocked summation (5522.79831s) started
T02 << 1463155157.74949288 blocked summation (5523.76452s) stopped
T02 >> 1463155157.75898290 Scalapack redistribute (684.68800s) started
T02 << 1463155158.07994890 Scalapack redistribute (685.00897s) stopped
T02 >> 1463155158.08197188 Redistribute (0.19279s) started
T02 << 1463155158.08275294 Redistribute (0.19357s) stopped
T02 >> 1463155160.01831388 Redistribute (0.19359s) started
T02 << 1463155160.01898098 Redistribute (0.19426s) stopped
T02 >> 1463155160.03555393 LCAO WFS Initialize (9423.64027s) started
T02 >> 1463155160.03559494 Density initialize from wavefunctions (1859.30957s) started
T02 >> 1463155160.04043388 Calculate density matrix (1275.71370s) started
T02 << 1463155169.89337492 Calculate density matrix (1285.56665s) stopped
T02 >> 1463155169.89344501 Construct density (171.03969s) started
T02 << 1463155171.21770096 Construct density (172.36395s) stopped
T02 >> 1463155171.23230410 Symmetrize density (0.01046s) started
T02 << 1463155171.23237395 Symmetrize density (0.01053s) stopped
T02 << 1463155174.57334208 Density initialize from wavefunctions (1873.84731s) stopped
T02 >> 1463155174.57366395 Hamiltonian (7563.31014s) started
T02 >> 1463155174.57368302 vbar (3.14323s) started
T02 << 1463155174.59159493 vbar (3.16114s) stopped
T02 >> 1463155174.59170794 XC 3D grid (3582.35184s) started
T02 >> 1463155175.08183098 van der Waals (3465.94093s) started
T02 >> 1463155175.18964410 semilocal (703.67049s) started
T02 << 1463155180.64944196 semilocal (709.13029s) stopped
T02 >> 1463155180.71781397 redistribute (344.17787s) started
T02 << 1463155181.60820889 redistribute (345.06827s) stopped
T02 >> 1463155181.60825992 libvdwxc nonlocal (2395.29258s) started
T02 << 1463155200.47403502 libvdwxc nonlocal (2414.15835s) stopped
T02 >> 1463155200.47410989 redistribute (345.06831s) started
T02 << 1463155202.12897897 redistribute (346.72318s) stopped
T02 << 1463155202.13058901 van der Waals (3492.98969s) stopped
T02 << 1463155202.54456496 XC 3D grid (3610.30470s) stopped
T02 >> 1463155202.54462290 Poisson (1299.42687s) started
T02 << 1463155212.03714895 Poisson (1308.91940s) stopped
T02 >> 1463155212.03728604 Hartree integrate/restrict (49.54137s) started
T02 << 1463155212.07901192 Hartree integrate/restrict (49.58310s) stopped
T02 >> 1463155212.07908797 Hartree integrate/restrict (49.58315s) started
T02 << 1463155212.40619612 Hartree integrate/restrict (49.91025s) stopped
T02 >> 1463155212.40630102 Atomic (1453.08220s) started
T02 >> 1463155212.41070008 XC Correction (0.00508s) started
T02 << 1463155212.41072011 XC Correction (0.00510s) stopped
T02 << 1463155225.36070299 Atomic (1466.03660s) stopped
T02 >> 1463155225.36096096 Communicate (1175.69241s) started
T02 << 1463155238.79878807 Communicate (1189.13023s) stopped
T02 << 1463155238.79881692 Hamiltonian (7627.53529s) stopped
T02 << 1463155238.79883099 LCAO WFS Initialize (9502.40355s) stopped
T02 << 1463155238.81137800 Initialization (19096.54991s) stopped
T02 >> 1463155238.84164906 SCF-cycle (85552.35831s) started
T02 >> 1463155238.84171891 LCAO eigensolver (46018.23447s) started
T02 >> 1463155238.84173393 Potential matrix (960.29914s) started
T02 << 1463155240.25842810 Potential matrix (961.71583s) stopped
T02 >> 1463155240.25851607 DistributedAtomicCorrection (535.22517s) started
T02 << 1463155241.06281996 DistributedAtomicCorrection (536.02947s) stopped
T02 >> 1463155241.06294799 Distribute overlap matrix (4833.68188s) started
T02 >> 1463155241.06297398 blocked summation (3849.92303s) started
T02 << 1463155247.99861407 blocked summation (3856.85867s) stopped
T02 >> 1463155248.00795102 Scalapack redistribute (977.32274s) started
T02 << 1463155248.65241599 Scalapack redistribute (977.96720s) stopped
T02 << 1463155248.65250397 Distribute overlap matrix (4841.27144s) stopped
T02 >> 1463155248.65721798 Blacs Orbital Layouts (37808.94602s) started
T02 >> 1463155248.66589904 General diagonalize (37595.24599s) started
T02 << 1463155306.54146194 General diagonalize (37653.12155s) stopped
T02 >> 1463155306.54151607 Redistribute coefs (3.29415s) started
T02 << 1463155306.54728103 Redistribute coefs (3.29991s) stopped
T02 >> 1463155306.54733801 Send coefs to domains (204.65452s) started
T02 << 1463155306.64066100 Send coefs to domains (204.74785s) stopped
T02 << 1463155306.64108706 Blacs Orbital Layouts (37866.92989s) stopped
T02 >> 1463155306.64111996 Calculate projections (1876.84322s) started
T02 << 1463155309.46820903 Calculate projections (1879.67031s) stopped
T02 << 1463155309.46857190 LCAO eigensolver (46088.86133s) stopped
T02 >> 1463155310.59241605 Density (10224.99070s) started
T02 >> 1463155310.59243202 Pseudo density (8445.95622s) started
T02 >> 1463155310.59528089 Calculate density matrix (7713.72497s) started
T02 << 1463155324.89164996 Calculate density matrix (7728.02134s) stopped
T02 >> 1463155324.89172196 Construct density (721.35210s) started
T02 << 1463155326.21712494 Construct density (722.67750s) stopped
T02 >> 1463155326.23179603 Symmetrize density (0.04452s) started
T02 << 1463155326.23186398 Symmetrize density (0.04459s) stopped
T02 << 1463155326.23372293 Pseudo density (8461.59752s) stopped
T02 >> 1463155326.23379302 Atomic density matrices (1557.90236s) started
T02 << 1463155329.20983696 Atomic density matrices (1560.87840s) stopped
T02 >> 1463155329.20989108 Multipole moments (7.34259s) started
T02 << 1463155329.22706699 Multipole moments (7.35977s) stopped
T02 >> 1463155329.22709203 Normalize (3.42729s) started
T02 << 1463155329.23282194 Normalize (3.43302s) stopped
T02 >> 1463155329.23291397 Mix (210.31661s) started
T02 << 1463155329.63444710 Mix (210.71815s) stopped
T02 << 1463155329.63451004 Density (10244.03279s) stopped
T02 >> 1463155329.63454103 Hamiltonian (28487.59608s) started
T02 >> 1463155329.63455701 vbar (12.98925s) started
T02 << 1463155329.65836096 vbar (13.01306s) stopped
T02 >> 1463155329.65847301 XC 3D grid (14981.46255s) started
T02 >> 1463155330.07546997 van der Waals (14494.85583s) started
T02 >> 1463155330.18168902 semilocal (2914.82241s) started
T02 << 1463155335.60687399 semilocal (2920.24759s) stopped
T02 >> 1463155335.67254400 redistribute (1478.99279s) started
T02 << 1463155336.64450502 redistribute (1479.96475s) stopped
T02 >> 1463155336.64462996 libvdwxc nonlocal (10005.61913s) started
T02 << 1463155354.97363710 libvdwxc nonlocal (10023.94814s) stopped
T02 >> 1463155354.97372794 redistribute (1479.96478s) started
T02 << 1463155356.78057408 redistribute (1481.77163s) stopped
T02 << 1463155356.78292894 van der Waals (14521.56329s) stopped
T02 << 1463155357.19643688 XC 3D grid (15009.00051s) stopped
T02 >> 1463155357.19648290 Poisson (2682.40660s) started
T02 << 1463155361.57743311 Poisson (2686.78755s) stopped
T02 >> 1463155361.57750511 Hartree integrate/restrict (206.10757s) started
T02 << 1463155361.61814094 Hartree integrate/restrict (206.14820s) stopped
T02 >> 1463155361.61820889 Hartree integrate/restrict (206.14825s) started
T02 << 1463155362.01965690 Hartree integrate/restrict (206.54970s) stopped
T02 >> 1463155362.01975298 Atomic (5792.09277s) started
T02 >> 1463155362.02352905 XC Correction (0.02008s) started
T02 << 1463155362.02356291 XC Correction (0.02011s) stopped
T02 << 1463155374.96046400 Atomic (5805.03348s) stopped
T02 >> 1463155374.96063495 Communicate (4812.37692s) started
T02 << 1463155388.78256297 Communicate (4826.19885s) stopped
T02 << 1463155388.78260708 Hamiltonian (28546.74415s) stopped
T02 >> 1463155388.78263593 LCAO eigensolver (46088.86135s) started
T02 >> 1463155388.78264999 Potential matrix (961.71588s) started
T02 << 1463155390.21202111 Potential matrix (963.14525s) stopped
T02 >> 1463155390.21210790 DistributedAtomicCorrection (536.02951s) started
T02 << 1463155391.01008892 DistributedAtomicCorrection (536.82749s) stopped
T02 >> 1463155391.01022100 Distribute overlap matrix (4841.27145s) started
T02 >> 1463155391.01024699 blocked summation (3856.85871s) started
T02 << 1463155397.93505502 blocked summation (3863.78352s) stopped
T02 >> 1463155397.94496894 Scalapack redistribute (977.96727s) started
T02 << 1463155398.47964001 Scalapack redistribute (978.50194s) stopped
T02 << 1463155398.47972393 Distribute overlap matrix (4848.74096s) stopped
T02 >> 1463155398.48457503 Blacs Orbital Layouts (37866.92991s) started
T02 >> 1463155398.49316406 General diagonalize (37653.12159s) started
T02 << 1463155454.82406092 General diagonalize (37709.45249s) stopped
T02 >> 1463155454.82410693 Redistribute coefs (3.29995s) started
T02 << 1463155454.82946897 Redistribute coefs (3.30531s) stopped
T02 >> 1463155454.82950807 Send coefs to domains (204.74789s) started
T02 << 1463155455.34784698 Send coefs to domains (205.26623s) stopped
T02 << 1463155455.34839702 Blacs Orbital Layouts (37923.79373s) stopped
T02 >> 1463155455.34843802 Calculate projections (1879.67037s) started
T02 << 1463155458.17482901 Calculate projections (1882.49676s) stopped
T02 << 1463155458.17525101 LCAO eigensolver (46158.25396s) stopped
T02 >> 1463155459.29710507 Density (10244.03281s) started
T02 >> 1463155459.29711890 Pseudo density (8461.59757s) started
T02 >> 1463155459.30112505 Calculate density matrix (7728.02139s) started
T02 << 1463155473.53907394 Calculate density matrix (7742.25934s) stopped
T02 >> 1463155473.53912807 Construct density (722.67756s) started
T02 << 1463155474.86255097 Construct density (724.00099s) stopped
T02 >> 1463155474.87931108 Symmetrize density (0.04461s) started
T02 << 1463155474.87936497 Symmetrize density (0.04466s) stopped
T02 << 1463155474.88169599 Pseudo density (8477.18215s) stopped
T02 >> 1463155474.88175201 Atomic density matrices (1560.87843s) started
T02 << 1463155477.85950899 Atomic density matrices (1563.85619s) stopped
T02 >> 1463155477.85955811 Multipole moments (7.35978s) started
T02 << 1463155477.87680292 Multipole moments (7.37703s) stopped
T02 >> 1463155477.87682700 Normalize (3.43309s) started
T02 << 1463155477.88403893 Normalize (3.44031s) stopped
T02 >> 1463155477.88409400 Mix (210.71821s) started
T02 << 1463155478.27149510 Mix (211.10561s) stopped
T02 << 1463155478.27154899 Density (10263.00725s) stopped
T02 >> 1463155478.27157688 Hamiltonian (28546.74416s) started
T02 >> 1463155478.27159190 vbar (13.01312s) started
T02 << 1463155478.30238295 vbar (13.04391s) stopped
T02 >> 1463155478.30260992 XC 3D grid (15009.00055s) started
T02 >> 1463155478.76962399 van der Waals (14521.56334s) started
T02 >> 1463155478.87539291 semilocal (2920.24765s) started
T02 << 1463155484.33273292 semilocal (2925.70499s) stopped
T02 >> 1463155484.40268302 redistribute (1481.77171s) started
T02 << 1463155485.30902696 redistribute (1482.67805s) stopped
T02 >> 1463155485.30920100 libvdwxc nonlocal (10023.94821s) started
T02 << 1463155504.64740896 libvdwxc nonlocal (10043.28642s) stopped
T02 >> 1463155504.64749694 redistribute (1482.67809s) started
T02 << 1463155506.22123599 redistribute (1484.25183s) stopped
T02 << 1463155506.22333193 van der Waals (14549.01705s) stopped
T02 << 1463155506.63615298 XC 3D grid (15037.33409s) stopped
T02 >> 1463155506.63620996 Poisson (2686.78760s) started
T02 << 1463155511.12754703 Poisson (2691.27894s) stopped
T02 >> 1463155511.12763596 Hartree integrate/restrict (206.54974s) started
T02 << 1463155511.16621709 Hartree integrate/restrict (206.58832s) stopped
T02 >> 1463155511.16631699 Hartree integrate/restrict (206.58839s) started
T02 << 1463155511.50155592 Hartree integrate/restrict (206.92363s) stopped
T02 >> 1463155511.50165105 Atomic (5805.03351s) started
T02 >> 1463155511.50453091 XC Correction (0.02013s) started
T02 << 1463155511.50455093 XC Correction (0.02015s) stopped
T02 << 1463155524.44623899 Atomic (5817.97810s) stopped
T02 >> 1463155524.44636512 Communicate (4826.19888s) started
T02 << 1463155537.96003890 Communicate (4839.71256s) stopped
T02 << 1463155537.96007299 Hamiltonian (28606.43266s) stopped
T02 >> 1463155537.96009803 LCAO eigensolver (46158.25398s) started
T02 >> 1463155537.96011090 Potential matrix (963.14530s) started
T02 << 1463155539.38887501 Potential matrix (964.57407s) stopped
T02 >> 1463155539.38894701 DistributedAtomicCorrection (536.82754s) started
T02 << 1463155540.17592597 DistributedAtomicCorrection (537.61452s) stopped
T02 >> 1463155540.17603397 Distribute overlap matrix (4848.74097s) started
T02 >> 1463155540.17605901 blocked summation (3863.78355s) started
T02 << 1463155547.16340208 blocked summation (3870.77090s) stopped
T02 >> 1463155547.17284608 Scalapack redistribute (978.50198s) started
T02 << 1463155547.79852891 Scalapack redistribute (979.12767s) stopped
T02 << 1463155547.79861999 Distribute overlap matrix (4856.36355s) stopped
T02 >> 1463155547.80394697 Blacs Orbital Layouts (37923.79375s) started
T02 >> 1463155547.81284499 General diagonalize (37709.45253s) started
T02 << 1463155604.53580093 General diagonalize (37766.17548s) stopped
T02 >> 1463155604.53584599 Redistribute coefs (3.30534s) started
T02 << 1463155604.54038501 Redistribute coefs (3.30988s) stopped
T02 >> 1463155604.54042602 Send coefs to domains (205.26627s) started
T02 << 1463155604.63427091 Send coefs to domains (205.36011s) stopped
T02 << 1463155604.63462496 Blacs Orbital Layouts (37980.62443s) stopped
T02 >> 1463155604.63466406 Calculate projections (1882.49682s) started
T02 << 1463155607.46377993 Calculate projections (1885.32593s) stopped
T02 << 1463155607.46412897 LCAO eigensolver (46227.75801s) stopped
T02 >> 1463155608.57323408 Density (10263.00726s) started
T02 >> 1463155608.57324910 Pseudo density (8477.18219s) started
T02 >> 1463155608.57704210 Calculate density matrix (7742.25938s) started
T02 << 1463155622.83841300 Calculate density matrix (7756.52075s) stopped
T02 >> 1463155622.83846807 Construct density (724.00104s) started
T02 << 1463155624.16317892 Construct density (725.32575s) stopped
T02 >> 1463155624.17984891 Symmetrize density (0.04468s) started
T02 << 1463155624.17990398 Symmetrize density (0.04474s) stopped
T02 << 1463155624.18217802 Pseudo density (8492.79112s) stopped
T02 >> 1463155624.18223405 Atomic density matrices (1563.85621s) started
T02 << 1463155627.14265895 Atomic density matrices (1566.81664s) stopped
T02 >> 1463155627.14270806 Multipole moments (7.37704s) started
T02 << 1463155627.15970302 Multipole moments (7.39404s) stopped
T02 >> 1463155627.15972590 Normalize (3.44035s) started
T02 << 1463155627.16703296 Normalize (3.44765s) stopped
T02 >> 1463155627.16707706 Mix (211.10566s) started
T02 << 1463155627.57968712 Mix (211.51827s) stopped
T02 << 1463155627.57975793 Density (10282.01379s) stopped
T02 >> 1463155627.57978392 Hamiltonian (28606.43267s) started
T02 >> 1463155627.57979798 vbar (13.04404s) started
T02 << 1463155627.60618401 vbar (13.07043s) stopped
T02 >> 1463155627.60632706 XC 3D grid (15037.33414s) started
T02 >> 1463155628.06741405 van der Waals (14549.01713s) started
T02 >> 1463155628.17698097 semilocal (2925.70508s) started
T02 << 1463155633.53047204 semilocal (2931.05857s) stopped
T02 >> 1463155633.59719300 redistribute (1484.25193s) started
T02 << 1463155634.61188698 redistribute (1485.26662s) stopped
T02 >> 1463155634.61200690 libvdwxc nonlocal (10043.28648s) started
T02 << 1463155653.18722510 libvdwxc nonlocal (10061.86170s) stopped
T02 >> 1463155653.18728304 redistribute (1485.26666s) started
T02 << 1463155654.99159288 redistribute (1487.07097s) stopped
T02 << 1463155654.99347401 van der Waals (14575.94319s) stopped
T02 << 1463155655.40775990 XC 3D grid (15065.13557s) stopped
T02 >> 1463155655.40780306 Poisson (2691.27901s) started
T02 << 1463155659.79918504 Poisson (2695.67039s) stopped
T02 >> 1463155659.79927611 Hartree integrate/restrict (206.92366s) started
T02 << 1463155659.83513188 Hartree integrate/restrict (206.95952s) stopped
T02 >> 1463155659.83518791 Hartree integrate/restrict (206.95956s) started
T02 << 1463155660.17028093 Hartree integrate/restrict (207.29465s) stopped
T02 >> 1463155660.17035389 Atomic (5817.97812s) started
T02 >> 1463155660.17316198 XC Correction (0.02016s) started
T02 << 1463155660.17318392 XC Correction (0.02018s) stopped
T02 << 1463155673.05580497 Atomic (5830.86357s) stopped
T02 >> 1463155673.05593109 Communicate (4839.71258s) started
T02 << 1463155686.61578298 Communicate (4853.27243s) stopped
T02 << 1463155686.61580801 Hamiltonian (28665.46870s) stopped
T02 >> 1463155686.61582899 LCAO eigensolver (46227.75803s) started
T02 >> 1463155686.61583996 Potential matrix (964.57411s) started
T02 << 1463155688.03083110 Potential matrix (965.98910s) stopped
T02 >> 1463155688.03090310 DistributedAtomicCorrection (537.61455s) started
T02 << 1463155688.81596708 DistributedAtomicCorrection (538.39962s) stopped
T02 >> 1463155688.81605792 Distribute overlap matrix (4856.36357s) started
T02 >> 1463155688.81608105 blocked summation (3870.77093s) started
T02 << 1463155695.81103492 blocked summation (3877.76588s) stopped
T02 >> 1463155695.82141709 Scalapack redistribute (979.12771s) started
T02 << 1463155696.45578098 Scalapack redistribute (979.76207s) stopped
T02 << 1463155696.45585394 Distribute overlap matrix (4864.00336s) stopped
T02 >> 1463155696.46027303 Blacs Orbital Layouts (37980.62444s) started
T02 >> 1463155696.46876311 General diagonalize (37766.17552s) started
T02 << 1463155750.95890808 General diagonalize (37820.66566s) stopped
T02 >> 1463155750.95895290 Redistribute coefs (3.30991s) started
T02 << 1463155750.96369100 Redistribute coefs (3.31465s) stopped
T02 >> 1463155750.96373105 Send coefs to domains (205.36015s) started
T02 << 1463155751.22005010 Send coefs to domains (205.61647s) stopped
T02 << 1463155751.22045493 Blacs Orbital Layouts (38035.38463s) stopped
T02 >> 1463155751.22049189 Calculate projections (1885.32598s) started
T02 << 1463155754.04954100 Calculate projections (1888.15503s) stopped
T02 << 1463155754.04987597 LCAO eigensolver (46295.19207s) stopped
T02 >> 1463155755.16440392 Density (10282.01380s) started
T02 >> 1463155755.16441798 Pseudo density (8492.79117s) started
T02 >> 1463155755.16745090 Calculate density matrix (7756.52078s) started
T02 << 1463155769.38047194 Calculate density matrix (7770.73380s) stopped
T02 >> 1463155769.38053489 Construct density (725.32580s) started
T02 << 1463155770.70459008 Construct density (726.64985s) stopped
T02 >> 1463155770.72140789 Symmetrize density (0.04475s) started
T02 << 1463155770.72146392 Symmetrize density (0.04481s) stopped
T02 << 1463155770.72376108 Pseudo density (8508.35051s) stopped
T02 >> 1463155770.72381592 Atomic density matrices (1566.81666s) started
T02 << 1463155773.67653608 Atomic density matrices (1569.76938s) stopped
T02 >> 1463155773.67658591 Multipole moments (7.39406s) started
T02 << 1463155773.69470096 Multipole moments (7.41217s) stopped
T02 >> 1463155773.69472408 Normalize (3.44769s) started
T02 << 1463155773.70335293 Normalize (3.45631s) stopped
T02 >> 1463155773.70339894 Mix (211.51834s) started
T02 << 1463155774.10942698 Mix (211.92437s) stopped
T02 << 1463155774.10949111 Density (10300.95889s) stopped
T02 >> 1463155774.10952401 Hamiltonian (28665.46871s) started
T02 >> 1463155774.10954094 vbar (13.07051s) started
T02 << 1463155774.13377309 vbar (13.09474s) stopped
T02 >> 1463155774.13390303 XC 3D grid (15065.13560s) started
T02 >> 1463155774.59027290 van der Waals (14575.94325s) started
T02 >> 1463155774.69835091 semilocal (2931.05866s) started
T02 << 1463155780.07638693 semilocal (2936.43670s) stopped
T02 >> 1463155780.14446712 redistribute (1487.07108s) started
T02 << 1463155781.13147998 redistribute (1488.05810s) stopped
T02 >> 1463155781.13159895 libvdwxc nonlocal (10061.86174s) started
T02 << 1463155799.20219493 libvdwxc nonlocal (10079.93233s) stopped
T02 >> 1463155799.20225310 redistribute (1488.05813s) started
T02 << 1463155801.06942105 redistribute (1489.92530s) stopped
T02 << 1463155801.07079506 van der Waals (14602.42377s) stopped
T02 << 1463155801.48197794 XC 3D grid (15092.48368s) stopped
T02 >> 1463155801.48201990 Poisson (2695.67046s) started
T02 << 1463155805.91556191 Poisson (2700.10400s) stopped
T02 >> 1463155805.91562700 Hartree integrate/restrict (207.29468s) started
T02 << 1463155805.95552492 Hartree integrate/restrict (207.33458s) stopped
T02 >> 1463155805.95562196 Hartree integrate/restrict (207.33463s) started
T02 << 1463155806.28910089 Hartree integrate/restrict (207.66811s) stopped
T02 >> 1463155806.28917193 Atomic (5830.86359s) started
T02 >> 1463155806.29197097 XC Correction (0.02019s) started
T02 << 1463155806.29199195 XC Correction (0.02021s) stopped
T02 << 1463155818.87011194 Atomic (5843.44453s) stopped
T02 >> 1463155818.87023592 Communicate (4853.27245s) started
T02 << 1463155832.41141796 Communicate (4866.81363s) stopped
T02 << 1463155832.41145492 Hamiltonian (28723.77064s) stopped
T02 >> 1463155832.41147900 LCAO eigensolver (46295.19209s) started
T02 >> 1463155832.41149211 Potential matrix (965.98914s) started
T02 << 1463155833.83087111 Potential matrix (967.40852s) stopped
T02 >> 1463155833.83094192 DistributedAtomicCorrection (538.39965s) started
T02 << 1463155834.61676311 DistributedAtomicCorrection (539.18548s) stopped
T02 >> 1463155834.61687398 Distribute overlap matrix (4864.00338s) started
T02 >> 1463155834.61689711 blocked summation (3877.76591s) started
T02 << 1463155841.57450199 blocked summation (3884.72352s) stopped
T02 >> 1463155841.58430195 Scalapack redistribute (979.76211s) started
T02 << 1463155842.21643591 Scalapack redistribute (980.39424s) stopped
T02 << 1463155842.21653295 Distribute overlap matrix (4871.60304s) stopped
T02 >> 1463155842.22059107 Blacs Orbital Layouts (38035.38465s) started
T02 >> 1463155842.22870588 General diagonalize (37820.66570s) started
T02 << 1463155900.35477805 General diagonalize (37878.79177s) stopped
T02 >> 1463155900.35482311 Redistribute coefs (3.31468s) started
T02 << 1463155900.35962105 Redistribute coefs (3.31948s) stopped
T02 >> 1463155900.35966110 Send coefs to domains (205.61651s) started
T02 << 1463155900.46836090 Send coefs to domains (205.72521s) stopped
T02 << 1463155900.46869993 Blacs Orbital Layouts (38093.63275s) stopped
T02 >> 1463155900.46874189 Calculate projections (1888.15508s) started
T02 << 1463155903.29974890 Calculate projections (1890.98609s) stopped
T02 << 1463155903.30006194 LCAO eigensolver (46366.08067s) stopped
T02 << 1463155904.40965700 SCF-cycle (86217.92632s) stopped
T02 >> 1463155908.96650100 Force calculation (11207.60500s) started
T02 >> 1463155908.96653295 LCAO forces (9028.93872s) started
T02 >> 1463155908.96687388 Initial (0.00293s) started
T02 << 1463155908.96688390 Initial (0.00294s) stopped
T02 >> 1463155908.97442698 Get density matrix (4814.79754s) started
T02 << 1463155918.14685512 Get density matrix (4823.96997s) stopped
T02 >> 1463155918.14693689 Potential (1253.87463s) started
T02 << 1463155927.75010300 Potential (1263.47780s) stopped
T02 >> 1463155927.75016189 Get density matrix (4823.97004s) started
T02 << 1463155955.92395210 Get density matrix (4852.14383s) stopped
T02 >> 1463155955.92406607 Prepare TCI loop (359.81237s) started
T02 >> 1463155955.92468095 Get neighbors (281.79349s) started
T02 << 1463155958.03833604 Get neighbors (283.90715s) stopped
T02 >> 1463155958.03932405 broadcast dH (77.86684s) started
T02 << 1463155959.25814390 broadcast dH (79.08566s) stopped
T02 << 1463155959.25818706 Prepare TCI loop (363.14650s) stopped
T02 >> 1463155959.25820589 Not so complicated loop (834.28275s) started
T02 << 1463155965.56841302 Not so complicated loop (840.59296s) stopped
T02 >> 1463155965.69479609 Complicated loop (1746.09748s) started
T02 << 1463155979.09444904 Complicated loop (1759.49713s) stopped
T02 >> 1463155979.10527492 Wait for sum (0.01416s) started
T02 << 1463155979.10536599 Wait for sum (0.01426s) stopped
T02 << 1463155979.10538101 LCAO forces (9099.07757s) stopped
T02 << 1463155996.38954902 Force calculation (11295.02805s) stopped
T02 >> 1463155996.40830302 Initialization (19096.54993s) started
T02 << 1463155996.40849209 Initialization (19096.55012s) stopped
T02 >> 1463155996.40880489 Initialization (19096.55013s) started
T02 << 1463155996.40894699 Initialization (19096.55027s) stopped
T02 >> 1463155996.40908504 Initialization (19096.55029s) started
T02 << 1463155996.40922594 Initialization (19096.55043s) stopped
T02 >> 1463156016.79200602 Initialization (19096.55045s) started
T02 >> 1463156016.81181097 Basic WFS set positions (19.13889s) started
T02 >> 1463156016.81183290 Redistribute (0.05264s) started
T02 << 1463156016.81196189 Redistribute (0.05277s) stopped
T02 << 1463156016.98837399 Basic WFS set positions (19.31546s) stopped
T02 >> 1463156016.98842311 Basis functions set positions (297.36162s) started
T02 << 1463156019.50752091 Basis functions set positions (299.88072s) stopped
T02 >> 1463156019.51158595 TCI: Calculate S, T, P (2806.48601s) started
T02 << 1463156043.55517912 TCI: Calculate S, T, P (2830.52961s) stopped
T02 >> 1463156043.55529308 blocked summation (5523.76455s) started
T02 << 1463156098.54318810 blocked summation (5578.75245s) stopped
T02 >> 1463156098.55211210 Scalapack redistribute (685.00901s) started
T02 << 1463156102.02779102 Scalapack redistribute (688.48469s) stopped
T02 >> 1463156102.02870798 blocked summation (5578.75248s) started
T02 << 1463156102.97030902 blocked summation (5579.69408s) stopped
T02 >> 1463156102.97901297 Scalapack redistribute (688.48475s) started
T02 << 1463156103.28464699 Scalapack redistribute (688.79039s) stopped
T02 >> 1463156103.28659797 Redistribute (0.19427s) started
T02 << 1463156103.28739190 Redistribute (0.19507s) stopped
T02 >> 1463156105.25126791 Redistribute (0.19509s) started
T02 << 1463156105.25191903 Redistribute (0.19574s) stopped
T02 >> 1463156105.26588607 LCAO WFS Initialize (9502.40356s) started
T02 >> 1463156105.26594210 Density initialize from wavefunctions (1873.84737s) started
T02 >> 1463156105.27139401 Calculate density matrix (1285.56670s) started
T02 << 1463156115.12931395 Calculate density matrix (1295.42462s) stopped
T02 >> 1463156115.12936592 Construct density (172.36401s) started
T02 << 1463156116.45310211 Construct density (173.68774s) stopped
T02 >> 1463156116.46760798 Symmetrize density (0.01055s) started
T02 << 1463156116.46766496 Symmetrize density (0.01061s) stopped
T02 << 1463156119.69175005 Density initialize from wavefunctions (1888.27318s) stopped
T02 >> 1463156119.69204307 Hamiltonian (7627.53530s) started
T02 >> 1463156119.69206190 vbar (3.16121s) started
T02 << 1463156119.70990705 vbar (3.17905s) stopped
T02 >> 1463156119.71002793 XC 3D grid (3610.30475s) started
T02 >> 1463156120.20818305 van der Waals (3492.98975s) started
T02 >> 1463156120.31240296 semilocal (709.13035s) started
T02 << 1463156125.77119589 semilocal (714.58915s) stopped
T02 >> 1463156125.83749104 redistribute (346.72327s) started
T02 << 1463156126.74394798 redistribute (347.62972s) stopped
T02 >> 1463156126.74405503 libvdwxc nonlocal (2414.15841s) started
T02 << 1463156145.02563500 libvdwxc nonlocal (2432.43999s) stopped
T02 >> 1463156145.02570605 redistribute (347.62976s) started
T02 << 1463156146.93800092 redistribute (349.54205s) stopped
T02 << 1463156146.93957901 van der Waals (3519.72115s) stopped
T02 << 1463156147.35225797 XC 3D grid (3637.94698s) stopped
T02 >> 1463156147.35229897 Poisson (1308.91951s) started
T02 << 1463156156.90003490 Poisson (1318.46724s) stopped
T02 >> 1463156156.90009809 Hartree integrate/restrict (49.91030s) started
T02 << 1463156156.93897104 Hartree integrate/restrict (49.94917s) stopped
T02 >> 1463156156.93902993 Hartree integrate/restrict (49.94921s) started
T02 << 1463156157.29485202 Hartree integrate/restrict (50.30503s) stopped
T02 >> 1463156157.29492688 Atomic (1466.03663s) started
T02 >> 1463156157.29840493 XC Correction (0.00511s) started
T02 << 1463156157.29842091 XC Correction (0.00513s) stopped
T02 << 1463156170.36769199 Atomic (1479.10939s) stopped
T02 >> 1463156170.36788607 Communicate (1189.13025s) started
T02 << 1463156183.26634097 Communicate (1202.02871s) stopped
T02 << 1463156183.26636696 Hamiltonian (7691.10963s) stopped
T02 << 1463156183.26638007 LCAO WFS Initialize (9580.40406s) stopped
T02 << 1463156183.27819800 Initialization (19263.03664s) stopped
T02 >> 1463156183.30609798 SCF-cycle (86217.92633s) started
T02 >> 1463156183.30615306 LCAO eigensolver (46366.08069s) started
T02 >> 1463156183.30616593 Potential matrix (967.40856s) started
T02 << 1463156184.73169804 Potential matrix (968.83409s) stopped
T02 >> 1463156184.73176908 DistributedAtomicCorrection (539.18551s) started
T02 << 1463156185.50836492 DistributedAtomicCorrection (539.96211s) stopped
T02 >> 1463156185.50846195 Distribute overlap matrix (4871.60305s) started
T02 >> 1463156185.50848389 blocked summation (3884.72355s) started
T02 << 1463156192.95008492 blocked summation (3892.16515s) stopped
T02 >> 1463156192.95993805 Scalapack redistribute (980.39430s) started
T02 << 1463156193.24893498 Scalapack redistribute (980.68330s) stopped
T02 << 1463156193.24902296 Distribute overlap matrix (4879.34361s) stopped
T02 >> 1463156193.25348091 Blacs Orbital Layouts (38093.63277s) started
T02 >> 1463156193.26196408 General diagonalize (37878.79181s) started
T02 << 1463156247.90826011 General diagonalize (37933.43811s) stopped
T02 >> 1463156247.90831208 Redistribute coefs (3.31951s) started
T02 << 1463156247.91408396 Redistribute coefs (3.32528s) stopped
T02 >> 1463156247.91413212 Send coefs to domains (205.72524s) started
T02 << 1463156248.01503491 Send coefs to domains (205.82615s) stopped
T02 << 1463156248.01552510 Blacs Orbital Layouts (38148.39482s) stopped
T02 >> 1463156248.01555610 Calculate projections (1890.98614s) started
T02 << 1463156250.84190798 Calculate projections (1893.81249s) stopped
T02 << 1463156250.84232306 LCAO eigensolver (46433.61686s) stopped
T02 >> 1463156251.94704509 Density (10300.95890s) started
T02 >> 1463156251.94706202 Pseudo density (8508.35055s) started
T02 >> 1463156251.95040202 Calculate density matrix (7770.73384s) started
T02 << 1463156266.22626591 Calculate density matrix (7785.00971s) stopped
T02 >> 1463156266.22633696 Construct density (726.64991s) started
T02 << 1463156267.56259489 Construct density (727.98616s) stopped
T02 >> 1463156267.57956409 Symmetrize density (0.04483s) started
T02 << 1463156267.57962608 Symmetrize density (0.04489s) stopped
T02 << 1463156267.58195901 Pseudo density (8523.98545s) stopped
T02 >> 1463156267.58201790 Atomic density matrices (1569.76940s) started
T02 << 1463156270.44824195 Atomic density matrices (1572.63563s) stopped
T02 >> 1463156270.44829702 Multipole moments (7.41219s) started
T02 << 1463156270.46480298 Multipole moments (7.42869s) stopped
T02 >> 1463156270.46482897 Normalize (3.45635s) started
T02 << 1463156270.47102308 Normalize (3.46254s) stopped
T02 >> 1463156270.47107291 Mix (211.92443s) started
T02 << 1463156270.85248494 Mix (212.30584s) stopped
T02 << 1463156270.85255289 Density (10319.86441s) stopped
T02 >> 1463156270.85262203 Hamiltonian (28723.77065s) started
T02 >> 1463156270.85263801 vbar (13.09481s) started
T02 << 1463156270.88137603 vbar (13.12355s) stopped
T02 >> 1463156270.88152695 XC 3D grid (15092.48371s) started
T02 >> 1463156271.37505388 van der Waals (14602.42385s) started
T02 >> 1463156271.48280311 semilocal (2936.43677s) started
T02 << 1463156276.79162598 semilocal (2941.74559s) stopped
T02 >> 1463156276.86180496 redistribute (1489.92537s) started
T02 << 1463156277.89923310 redistribute (1490.96280s) stopped
T02 >> 1463156277.89939404 libvdwxc nonlocal (10079.93237s) started
T02 << 1463156296.55611110 libvdwxc nonlocal (10098.58909s) stopped
T02 >> 1463156296.55618811 redistribute (1490.96284s) started
T02 << 1463156298.15017509 redistribute (1492.55682s) stopped
T02 << 1463156298.15164804 van der Waals (14629.20044s) stopped
T02 << 1463156298.56656408 XC 3D grid (15120.16875s) stopped
T02 >> 1463156298.56661606 Poisson (2700.10405s) started
T02 << 1463156302.97712803 Poisson (2704.51456s) stopped
T02 >> 1463156302.97723198 Hartree integrate/restrict (207.66814s) started
T02 << 1463156303.02014995 Hartree integrate/restrict (207.71106s) stopped
T02 >> 1463156303.02024698 Hartree integrate/restrict (207.71113s) started
T02 << 1463156303.35462904 Hartree integrate/restrict (208.04551s) stopped
T02 >> 1463156303.35472012 Atomic (5843.44456s) started
T02 >> 1463156303.35838199 XC Correction (0.02023s) started
T02 << 1463156303.35840297 XC Correction (0.02025s) stopped
T02 << 1463156316.45176697 Atomic (5856.54160s) stopped
T02 >> 1463156316.45194197 Communicate (4866.81366s) started
T02 << 1463156329.31933689 Communicate (4879.68105s) stopped
T02 << 1463156329.31937909 Hamiltonian (28782.23741s) stopped
T02 >> 1463156329.31940794 LCAO eigensolver (46433.61688s) started
T02 >> 1463156329.31942201 Potential matrix (968.83413s) started
T02 << 1463156330.74192691 Potential matrix (970.25664s) stopped
T02 >> 1463156330.74202800 DistributedAtomicCorrection (539.96214s) started
T02 << 1463156331.54830909 DistributedAtomicCorrection (540.76842s) stopped
T02 >> 1463156331.54845810 Distribute overlap matrix (4879.34362s) started
T02 >> 1463156331.54848289 blocked summation (3892.16518s) started
T02 << 1463156338.93153906 blocked summation (3899.54824s) stopped
T02 >> 1463156338.94201112 Scalapack redistribute (980.68335s) started
T02 << 1463156339.22681499 Scalapack redistribute (980.96816s) stopped
T02 << 1463156339.22692800 Distribute overlap matrix (4887.02209s) stopped
T02 >> 1463156339.23202395 Blacs Orbital Layouts (38148.39484s) started
T02 >> 1463156339.24021602 General diagonalize (37933.43815s) started
T02 << 1463156393.97071695 General diagonalize (37988.16865s) stopped
T02 >> 1463156393.97076297 Redistribute coefs (3.32532s) started
T02 << 1463156393.97599602 Redistribute coefs (3.33055s) stopped
T02 >> 1463156393.97603512 Send coefs to domains (205.82619s) started
T02 << 1463156394.07753491 Send coefs to domains (205.92769s) stopped
T02 << 1463156394.07805610 Blacs Orbital Layouts (38203.24087s) stopped
T02 >> 1463156394.07809496 Calculate projections (1893.81255s) started
T02 << 1463156396.90330100 Calculate projections (1896.63776s) stopped
T02 << 1463156396.90371394 LCAO eigensolver (46501.20119s) stopped
T02 >> 1463156398.00728393 Density (10319.86446s) started
T02 >> 1463156398.00729990 Pseudo density (8523.98550s) started
T02 >> 1463156398.01051688 Calculate density matrix (7785.00975s) started
T02 << 1463156413.40725994 Calculate density matrix (7800.40649s) stopped
T02 >> 1463156413.40733004 Construct density (727.98622s) started
T02 << 1463156414.73910499 Construct density (729.31799s) stopped
T02 >> 1463156414.75605011 Symmetrize density (0.04491s) started
T02 << 1463156414.75611997 Symmetrize density (0.04498s) stopped
T02 << 1463156414.75841498 Pseudo density (8540.73661s) stopped
T02 >> 1463156414.75848508 Atomic density matrices (1572.63566s) started
T02 << 1463156417.67180395 Atomic density matrices (1575.54898s) stopped
T02 >> 1463156417.67185998 Multipole moments (7.42871s) started
T02 << 1463156417.68837690 Multipole moments (7.44523s) stopped
T02 >> 1463156417.68840194 Normalize (3.46258s) started
T02 << 1463156417.69486308 Normalize (3.46904s) stopped
T02 >> 1463156417.69491100 Mix (212.30591s) started
T02 << 1463156418.08971000 Mix (212.70071s) stopped
T02 << 1463156418.08979607 Density (10339.94697s) stopped
T02 >> 1463156418.08983397 Hamiltonian (28782.23742s) started
T02 >> 1463156418.08985209 vbar (13.12364s) started
T02 << 1463156418.12128997 vbar (13.15508s) stopped
T02 >> 1463156418.12145209 XC 3D grid (15120.16879s) started
T02 >> 1463156418.54041195 van der Waals (14629.20051s) started
T02 >> 1463156418.65032601 semilocal (2941.74571s) started
T02 << 1463156424.10046196 semilocal (2947.19584s) stopped
T02 >> 1463156424.16868210 redistribute (1492.55688s) started
T02 << 1463156425.10852790 redistribute (1493.49673s) stopped
T02 >> 1463156425.10869193 libvdwxc nonlocal (10098.58914s) started
T02 << 1463156443.94290709 libvdwxc nonlocal (10117.42336s) stopped
T02 >> 1463156443.94296598 redistribute (1493.49677s) started
T02 << 1463156445.53380489 redistribute (1495.08761s) stopped
T02 << 1463156445.53516293 van der Waals (14656.19526s) stopped
T02 << 1463156445.95249510 XC 3D grid (15147.99983s) stopped
T02 >> 1463156445.95254588 Poisson (2704.51465s) started
T02 << 1463156450.37830997 Poisson (2708.94041s) stopped
T02 >> 1463156450.37838101 Hartree integrate/restrict (208.04555s) started
T02 << 1463156450.41598010 Hartree integrate/restrict (208.08315s) stopped
T02 >> 1463156450.41606688 Hartree integrate/restrict (208.08321s) started
T02 << 1463156450.75796294 Hartree integrate/restrict (208.42510s) stopped
T02 >> 1463156450.75804496 Atomic (5856.54163s) started
T02 >> 1463156450.76096892 XC Correction (0.02026s) started
T02 << 1463156450.76099110 XC Correction (0.02028s) stopped
T02 << 1463156463.86447191 Atomic (5869.64806s) stopped
T02 >> 1463156463.86459899 Communicate (4879.68108s) started
T02 << 1463156476.82550693 Communicate (4892.64199s) stopped
T02 << 1463156476.82553792 Hamiltonian (28840.97313s) stopped
T02 >> 1463156476.82556009 LCAO eigensolver (46501.20121s) started
T02 >> 1463156476.82557297 Potential matrix (970.25670s) started
T02 << 1463156478.25465107 Potential matrix (971.68577s) stopped
T02 >> 1463156478.25471997 DistributedAtomicCorrection (540.76846s) started
T02 << 1463156479.04529595 DistributedAtomicCorrection (541.55904s) stopped
T02 >> 1463156479.04541206 Distribute overlap matrix (4887.02210s) started
T02 >> 1463156479.04543591 blocked summation (3899.54828s) started
T02 << 1463156486.45122004 blocked summation (3906.95406s) stopped
T02 >> 1463156486.46024108 Scalapack redistribute (980.96822s) started
T02 << 1463156486.75460696 Scalapack redistribute (981.26259s) stopped
T02 << 1463156486.75470805 Distribute overlap matrix (4894.73140s) stopped
T02 >> 1463156486.75964189 Blacs Orbital Layouts (38203.24089s) started
T02 >> 1463156486.76799202 General diagonalize (37988.16868s) started
T02 << 1463156543.15872407 General diagonalize (38044.55942s) stopped
T02 >> 1463156543.15877509 Redistribute coefs (3.33058s) started
T02 << 1463156543.16398501 Redistribute coefs (3.33579s) stopped
T02 >> 1463156543.16403389 Send coefs to domains (205.92776s) started
T02 << 1463156543.27984691 Send coefs to domains (206.04358s) stopped
T02 << 1463156543.28044796 Blacs Orbital Layouts (38259.76169s) stopped
T02 >> 1463156543.28050089 Calculate projections (1896.63781s) started
T02 << 1463156546.10232806 Calculate projections (1899.45964s) stopped
T02 << 1463156546.10256910 LCAO eigensolver (46570.47822s) stopped
T02 >> 1463156547.19400406 Density (10339.94699s) started
T02 >> 1463156547.19402099 Pseudo density (8540.73667s) started
T02 >> 1463156547.19739103 Calculate density matrix (7800.40654s) started
T02 << 1463156561.54376292 Calculate density matrix (7814.75291s) stopped
T02 >> 1463156561.54387403 Construct density (729.31806s) started
T02 << 1463156562.86610103 Construct density (730.64029s) stopped
T02 >> 1463156562.88195205 Symmetrize density (0.04500s) started
T02 << 1463156562.88204789 Symmetrize density (0.04509s) stopped
T02 << 1463156562.88432002 Pseudo density (8556.42697s) stopped
T02 >> 1463156562.88438702 Atomic density matrices (1575.54901s) started
T02 << 1463156565.74421406 Atomic density matrices (1578.40883s) stopped
T02 >> 1463156565.74426889 Multipole moments (7.44525s) started
T02 << 1463156565.76076007 Multipole moments (7.46174s) stopped
T02 >> 1463156565.76078391 Normalize (3.46907s) started
T02 << 1463156565.76720190 Normalize (3.47549s) stopped
T02 >> 1463156565.76724696 Mix (212.70079s) started
T02 << 1463156566.15585399 Mix (213.08940s) stopped
T02 << 1463156566.15591192 Density (10358.90890s) stopped
T02 >> 1463156566.15594101 Hamiltonian (28840.97314s) started
T02 >> 1463156566.15595698 vbar (13.15518s) started
T02 << 1463156566.17622089 vbar (13.17544s) stopped
T02 >> 1463156566.17633390 XC 3D grid (15147.99987s) started
T02 >> 1463156566.65181804 van der Waals (14656.19533s) started
T02 >> 1463156566.76139808 semilocal (2947.19593s) started
T02 << 1463156572.24229002 semilocal (2952.67682s) stopped
T02 >> 1463156572.30913591 redistribute (1495.08769s) started
T02 << 1463156573.20132589 redistribute (1495.97988s) stopped
T02 >> 1463156573.20148802 libvdwxc nonlocal (10117.42339s) started
T02 << 1463156591.52380395 libvdwxc nonlocal (10135.74571s) stopped
T02 >> 1463156591.52389002 redistribute (1495.97992s) started
T02 << 1463156593.22379494 redistribute (1497.67983s) stopped
T02 << 1463156593.22493505 van der Waals (14682.76845s) stopped
T02 << 1463156593.64176989 XC 3D grid (15175.46530s) stopped
T02 >> 1463156593.64182305 Poisson (2708.94046s) started
T02 << 1463156598.08955693 Poisson (2713.38819s) stopped
T02 >> 1463156598.08962989 Hartree integrate/restrict (208.42514s) started
T02 << 1463156598.13103890 Hartree integrate/restrict (208.46655s) stopped
T02 >> 1463156598.13110590 Hartree integrate/restrict (208.46659s) started
T02 << 1463156598.45888996 Hartree integrate/restrict (208.79438s) stopped
T02 >> 1463156598.45897698 Atomic (5869.64809s) started
T02 >> 1463156598.46253610 XC Correction (0.02030s) started
T02 << 1463156598.46256900 XC Correction (0.02033s) stopped
T02 << 1463156611.50393796 Atomic (5882.69305s) stopped
T02 >> 1463156611.50409389 Communicate (4892.64201s) started
T02 << 1463156624.29884791 Communicate (4905.43676s) stopped
T02 << 1463156624.29888892 Hamiltonian (28899.11609s) stopped
T02 >> 1463156624.29891706 LCAO eigensolver (46570.47824s) started
T02 >> 1463156624.29892993 Potential matrix (971.68581s) started
T02 << 1463156625.71844411 Potential matrix (973.10533s) stopped
T02 >> 1463156625.71854711 DistributedAtomicCorrection (541.55907s) started
T02 << 1463156626.50446200 DistributedAtomicCorrection (542.34499s) stopped
T02 >> 1463156626.50460696 Distribute overlap matrix (4894.73141s) started
T02 >> 1463156626.50463295 blocked summation (3906.95409s) started
T02 << 1463156633.98945498 blocked summation (3914.43892s) stopped
T02 >> 1463156633.99842906 Scalapack redistribute (981.26265s) started
T02 << 1463156634.30245709 Scalapack redistribute (981.56668s) stopped
T02 << 1463156634.30256391 Distribute overlap matrix (4902.52937s) stopped
T02 >> 1463156634.30700302 Blacs Orbital Layouts (38259.76172s) started
T02 >> 1463156634.31513810 General diagonalize (38044.55946s) started
T02 << 1463156691.43069696 General diagonalize (38101.67502s) stopped
T02 >> 1463156691.43074989 Redistribute coefs (3.33583s) started
T02 << 1463156691.43638992 Redistribute coefs (3.34147s) stopped
T02 >> 1463156691.43644595 Send coefs to domains (206.04366s) started
T02 << 1463156691.62505603 Send coefs to domains (206.23227s) stopped
T02 << 1463156691.62540698 Blacs Orbital Layouts (38317.08012s) stopped
T02 >> 1463156691.62545300 Calculate projections (1899.45970s) started
T02 << 1463156694.45058107 Calculate projections (1902.28483s) stopped
T02 << 1463156694.45078206 LCAO eigensolver (46640.63010s) stopped
T02 >> 1463156695.55549312 Density (10358.90891s) started
T02 >> 1463156695.55550909 Pseudo density (8556.42702s) started
T02 >> 1463156695.55904889 Calculate density matrix (7814.75299s) started
T02 << 1463156710.15697002 Calculate density matrix (7829.35091s) stopped
T02 >> 1463156710.15704012 Construct density (730.64035s) started
T02 << 1463156711.48533893 Construct density (731.96865s) stopped
T02 >> 1463156711.50149703 Symmetrize density (0.04511s) started
T02 << 1463156711.50156689 Symmetrize density (0.04518s) stopped
T02 << 1463156711.50387001 Pseudo density (8572.37538s) stopped
T02 >> 1463156711.50393796 Atomic density matrices (1578.40886s) started
T02 << 1463156714.40925097 Atomic density matrices (1581.31418s) stopped
T02 >> 1463156714.40930605 Multipole moments (7.46175s) started
T02 << 1463156714.42663288 Multipole moments (7.47908s) stopped
T02 >> 1463156714.42666006 Normalize (3.47552s) started
T02 << 1463156714.43403292 Normalize (3.48289s) stopped
T02 >> 1463156714.43408799 Mix (213.08945s) started
T02 << 1463156714.84889507 Mix (213.50426s) stopped
T02 << 1463156714.84896398 Density (10378.20238s) stopped
T02 >> 1463156714.84899497 Hamiltonian (28899.11610s) started
T02 >> 1463156714.84901094 vbar (13.17550s) started
T02 << 1463156714.87221098 vbar (13.19870s) stopped
T02 >> 1463156714.87232590 XC 3D grid (15175.46534s) started
T02 >> 1463156715.35574293 van der Waals (14682.76849s) started
T02 >> 1463156715.46308589 semilocal (2952.67688s) started
T02 << 1463156720.95723796 semilocal (2958.17103s) stopped
T02 >> 1463156721.02567291 redistribute (1497.67989s) started
T02 << 1463156721.92358494 redistribute (1498.57780s) stopped
T02 >> 1463156721.92374897 libvdwxc nonlocal (10135.74577s) started
T02 << 1463156740.59354711 libvdwxc nonlocal (10154.41557s) stopped
T02 >> 1463156740.59363198 redistribute (1498.57784s) started
T02 << 1463156742.18144703 redistribute (1500.16565s) stopped
T02 << 1463156742.18270898 van der Waals (14709.59545s) stopped
T02 << 1463156742.60351205 XC 3D grid (15203.19653s) stopped
T02 >> 1463156742.60356998 Poisson (2713.38825s) started
T02 << 1463156747.05344200 Poisson (2717.83812s) stopped
T02 >> 1463156747.05351210 Hartree integrate/restrict (208.79442s) started
T02 << 1463156747.09911990 Hartree integrate/restrict (208.84002s) stopped
T02 >> 1463156747.09917212 Hartree integrate/restrict (208.84006s) started
T02 << 1463156747.43731809 Hartree integrate/restrict (209.17820s) stopped
T02 >> 1463156747.43740296 Atomic (5882.69308s) started
T02 >> 1463156747.44083595 XC Correction (0.02035s) started
T02 << 1463156747.44086504 XC Correction (0.02038s) stopped
T02 << 1463156760.16409993 Atomic (5895.41977s) stopped
T02 >> 1463156760.16425300 Communicate (4905.43679s) started
T02 << 1463156772.91225696 Communicate (4918.18479s) stopped
T02 << 1463156772.91230106 Hamiltonian (28957.17941s) stopped
T02 >> 1463156772.91232896 LCAO eigensolver (46640.63012s) started
T02 >> 1463156772.91234207 Potential matrix (973.10539s) started
T02 << 1463156774.33093309 Potential matrix (974.52398s) stopped
T02 >> 1463156774.33103395 DistributedAtomicCorrection (542.34503s) started
T02 << 1463156775.13685489 DistributedAtomicCorrection (543.15085s) stopped
T02 >> 1463156775.13700509 Distribute overlap matrix (4902.52938s) started
T02 >> 1463156775.13702989 blocked summation (3914.43895s) started
T02 << 1463156782.61885691 blocked summation (3921.92078s) stopped
T02 >> 1463156782.62910891 Scalapack redistribute (981.56673s) started
T02 << 1463156782.90387988 Scalapack redistribute (981.84150s) stopped
T02 << 1463156782.90395904 Distribute overlap matrix (4910.29634s) stopped
T02 >> 1463156782.90858197 Blacs Orbital Layouts (38317.08014s) started
T02 >> 1463156782.91684103 General diagonalize (38101.67506s) started
T02 << 1463156840.84398389 General diagonalize (38159.60220s) stopped
T02 >> 1463156840.84402800 Redistribute coefs (3.34151s) started
T02 << 1463156840.84908009 Redistribute coefs (3.34656s) stopped
T02 >> 1463156840.84911799 Send coefs to domains (206.23231s) started
T02 << 1463156841.12973404 Send coefs to domains (206.51293s) stopped
T02 << 1463156841.13017607 Blacs Orbital Layouts (38375.30173s) stopped
T02 >> 1463156841.13024902 Calculate projections (1902.28488s) started
T02 << 1463156843.95617509 Calculate projections (1905.11081s) stopped
T02 << 1463156843.95654607 LCAO eigensolver (46711.67434s) stopped
T02 << 1463156845.03470802 SCF-cycle (86879.65494s) stopped
T02 >> 1463156849.47673106 Force calculation (11295.02808s) started
T02 >> 1463156849.47676611 LCAO forces (9099.07758s) started
T02 >> 1463156849.47710109 Initial (0.00296s) started
T02 << 1463156849.47711301 Initial (0.00297s) stopped
T02 >> 1463156849.48473907 Get density matrix (4852.14387s) started
T02 << 1463156858.68189192 Get density matrix (4861.34102s) stopped
T02 >> 1463156858.68193603 Potential (1263.47784s) started
T02 << 1463156868.32036209 Potential (1273.11626s) stopped
T02 >> 1463156868.32042289 Get density matrix (4861.34106s) started
T02 << 1463156896.50117397 Get density matrix (4889.52181s) stopped
T02 >> 1463156896.50123096 Prepare TCI loop (363.14651s) started
T02 >> 1463156896.50181389 Get neighbors (283.90720s) started
T02 << 1463156898.59956098 Get neighbors (286.00495s) stopped
T02 >> 1463156898.60047889 broadcast dH (79.08568s) started
T02 << 1463156899.79779792 broadcast dH (80.28300s) stopped
T02 << 1463156899.79784203 Prepare TCI loop (366.44312s) stopped
T02 >> 1463156899.79786110 Not so complicated loop (840.59300s) started
T02 << 1463156906.09837198 Not so complicated loop (846.89351s) stopped
T02 >> 1463156906.22501302 Complicated loop (1759.49717s) started
T02 << 1463156919.58172488 Complicated loop (1772.85388s) stopped
T02 >> 1463156919.59106398 Wait for sum (0.01427s) started
T02 << 1463156919.59115696 Wait for sum (0.01436s) stopped
T02 << 1463156919.59117103 LCAO forces (9169.19198s) stopped
T02 << 1463156938.11585903 Force calculation (11383.66721s) stopped
T02 >> 1463156938.13451791 Initialization (19263.03666s) started
T02 << 1463156938.13470197 Initialization (19263.03684s) stopped
T02 >> 1463156938.13494802 Initialization (19263.03686s) started
T02 << 1463156938.13508511 Initialization (19263.03700s) stopped
T02 >> 1463156938.13521695 Initialization (19263.03701s) started
T02 << 1463156938.13534999 Initialization (19263.03714s) stopped
T02 >> 1463156958.47894812 Initialization (19263.03716s) started
T02 >> 1463156958.55089498 Basic WFS set positions (19.31548s) started
T02 >> 1463156958.55092096 Redistribute (0.05278s) started
T02 << 1463156958.55105805 Redistribute (0.05292s) stopped
T02 << 1463156958.72692108 Basic WFS set positions (19.49151s) stopped
T02 >> 1463156958.72696590 Basis functions set positions (299.88075s) started
T02 << 1463156961.18488908 Basis functions set positions (302.33867s) stopped
T02 >> 1463156961.18865895 TCI: Calculate S, T, P (2830.52964s) started
T02 << 1463156985.63484406 TCI: Calculate S, T, P (2854.97582s) stopped
T02 >> 1463156985.63495207 blocked summation (5579.69412s) started
T02 << 1463157038.56055188 blocked summation (5632.61972s) stopped
T02 >> 1463157038.56984496 Scalapack redistribute (688.79043s) started
T02 << 1463157042.33996892 Scalapack redistribute (692.56055s) stopped
T02 >> 1463157042.34101200 blocked summation (5632.61980s) started
T02 << 1463157043.28232789 blocked summation (5633.56112s) stopped
T02 >> 1463157043.29279399 Scalapack redistribute (692.56061s) started
T02 << 1463157043.72110701 Scalapack redistribute (692.98892s) stopped
T02 >> 1463157043.72325110 Redistribute (0.19575s) started
T02 << 1463157043.72403502 Redistribute (0.19654s) stopped
T02 >> 1463157045.70154595 Redistribute (0.19655s) started
T02 << 1463157045.70222402 Redistribute (0.19723s) stopped
T02 >> 1463157045.71752906 LCAO WFS Initialize (9580.40407s) started
T02 >> 1463157045.71759295 Density initialize from wavefunctions (1888.27323s) started
T02 >> 1463157045.72529697 Calculate density matrix (1295.42466s) started
T02 << 1463157055.62968111 Calculate density matrix (1305.32904s) stopped
T02 >> 1463157055.62973595 Construct density (173.68779s) started
T02 << 1463157056.95892811 Construct density (175.01699s) stopped
T02 >> 1463157056.97331810 Symmetrize density (0.01063s) started
T02 << 1463157056.97337389 Symmetrize density (0.01068s) stopped
T02 << 1463157060.20175099 Density initialize from wavefunctions (1902.75739s) stopped
T02 >> 1463157060.20202994 Hamiltonian (7691.10964s) started
T02 >> 1463157060.20204711 vbar (3.17912s) started
T02 << 1463157060.22680902 vbar (3.20388s) stopped
T02 >> 1463157060.22697306 XC 3D grid (3637.94701s) started
T02 >> 1463157060.68347192 van der Waals (3519.72120s) started
T02 >> 1463157060.78792405 semilocal (714.58921s) started
T02 << 1463157066.17329907 semilocal (719.97459s) stopped
T02 >> 1463157066.24786592 redistribute (349.54214s) started
T02 << 1463157067.26229095 redistribute (350.55656s) stopped
T02 >> 1463157067.26240611 libvdwxc nonlocal (2432.44004s) started
T02 << 1463157085.41736794 libvdwxc nonlocal (2450.59501s) stopped
T02 >> 1463157085.41742396 redistribute (350.55659s) started
T02 << 1463157087.17969298 redistribute (352.31886s) stopped
T02 << 1463157087.18083096 van der Waals (3546.21856s) stopped
T02 << 1463157087.60088897 XC 3D grid (3665.32092s) stopped
T02 >> 1463157087.60094810 Poisson (1318.46729s) started
T02 << 1463157097.09398198 Poisson (1327.96033s) stopped
T02 >> 1463157097.09407711 Hartree integrate/restrict (50.30506s) started
T02 << 1463157097.14648604 Hartree integrate/restrict (50.35747s) stopped
T02 >> 1463157097.14657903 Hartree integrate/restrict (50.35753s) started
T02 << 1463157097.46848798 Hartree integrate/restrict (50.67944s) stopped
T02 >> 1463157097.46859407 Atomic (1479.10942s) started
T02 >> 1463157097.47343707 XC Correction (0.00514s) started
T02 << 1463157097.47346807 XC Correction (0.00517s) stopped
T02 << 1463157110.43256307 Atomic (1492.07338s) stopped
T02 >> 1463157110.43283200 Communicate (1202.02872s) started
T02 << 1463157123.86804104 Communicate (1215.46393s) stopped
T02 << 1463157123.86808300 Hamiltonian (7754.77569s) stopped
T02 << 1463157123.86809707 LCAO WFS Initialize (9658.55464s) stopped
T02 << 1463157123.88123798 Initialization (19428.43945s) stopped
T02 >> 1463157123.91175294 SCF-cycle (86879.65496s) started
T02 >> 1463157123.91181707 LCAO eigensolver (46711.67436s) started
T02 >> 1463157123.91183090 Potential matrix (974.52404s) started
T02 << 1463157125.34143710 Potential matrix (975.95364s) stopped
T02 >> 1463157125.34152389 DistributedAtomicCorrection (543.15089s) started
T02 << 1463157126.14266896 DistributedAtomicCorrection (543.95204s) stopped
T02 >> 1463157126.14272404 Distribute overlap matrix (4910.29635s) started
T02 >> 1463157126.14282203 blocked summation (3921.92082s) started
T02 << 1463157133.42227507 blocked summation (3929.20028s) stopped
T02 >> 1463157133.43149304 Scalapack redistribute (981.84155s) started
T02 << 1463157133.76249290 Scalapack redistribute (982.17255s) stopped
T02 << 1463157133.76259995 Distribute overlap matrix (4917.91623s) stopped
T02 >> 1463157133.76720405 Blacs Orbital Layouts (38375.30179s) started
T02 >> 1463157133.77500105 General diagonalize (38159.60224s) started
T02 << 1463157190.60601401 General diagonalize (38216.43325s) stopped
T02 >> 1463157190.60606694 Redistribute coefs (3.34659s) started
T02 << 1463157190.61107302 Redistribute coefs (3.35160s) stopped
T02 >> 1463157190.61112189 Send coefs to domains (206.51296s) started
T02 << 1463157190.89075804 Send coefs to domains (206.79260s) stopped
T02 << 1463157190.89105392 Blacs Orbital Layouts (38432.42564s) stopped
T02 >> 1463157190.89108992 Calculate projections (1905.11086s) started
T02 << 1463157193.71038008 Calculate projections (1907.93015s) stopped
T02 << 1463157193.71058607 LCAO eigensolver (46781.47313s) stopped
T02 >> 1463157194.78316998 Density (10378.20240s) started
T02 >> 1463157194.78318691 Pseudo density (8572.37544s) started
T02 >> 1463157194.78560305 Calculate density matrix (7829.35096s) started
T02 << 1463157209.31280398 Calculate density matrix (7843.87816s) stopped
T02 >> 1463157209.31290507 Construct density (731.96871s) started
T02 << 1463157210.63721991 Construct density (733.29302s) stopped
T02 >> 1463157210.65299892 Symmetrize density (0.04520s) started
T02 << 1463157210.65309501 Symmetrize density (0.04530s) stopped
T02 << 1463157210.65538692 Pseudo density (8588.24764s) stopped
T02 >> 1463157210.65545392 Atomic density matrices (1581.31420s) started
T02 << 1463157213.63732100 Atomic density matrices (1584.29607s) stopped
T02 >> 1463157213.63737607 Multipole moments (7.47910s) started
T02 << 1463157213.65391588 Multipole moments (7.49564s) stopped
T02 >> 1463157213.65394092 Normalize (3.48293s) started
T02 << 1463157213.66010094 Normalize (3.48909s) stopped
T02 >> 1463157213.66014600 Mix (213.50433s) started
T02 << 1463157214.01123309 Mix (213.85542s) stopped
T02 << 1463157214.01127696 Density (10397.43050s) stopped
T02 >> 1463157214.01130199 Hamiltonian (28957.17942s) started
T02 >> 1463157214.01131701 vbar (13.19877s) started
T02 << 1463157214.03184509 vbar (13.21930s) stopped
T02 >> 1463157214.03191304 XC 3D grid (15203.19658s) started
T02 >> 1463157214.50834298 van der Waals (14709.59550s) started
T02 >> 1463157214.61080694 semilocal (2958.17112s) started
T02 << 1463157220.07185793 semilocal (2963.63217s) stopped
T02 >> 1463157220.14150000 redistribute (1500.16572s) started
T02 << 1463157221.04450893 redistribute (1501.06873s) stopped
T02 >> 1463157221.04463696 libvdwxc nonlocal (10154.41563s) started
T02 << 1463157239.34320593 libvdwxc nonlocal (10172.71419s) stopped
T02 >> 1463157239.34328103 redistribute (1501.06876s) started
T02 << 1463157241.21936893 redistribute (1502.94485s) stopped
T02 << 1463157241.22087193 van der Waals (14736.30803s) stopped
T02 << 1463157241.64779496 XC 3D grid (15230.81246s) stopped
T02 >> 1463157241.64783812 Poisson (2717.83817s) started
T02 << 1463157246.07469106 Poisson (2722.26503s) stopped
T02 >> 1463157246.07481408 Hartree integrate/restrict (209.17824s) started
T02 << 1463157246.11019707 Hartree integrate/restrict (209.21363s) stopped
T02 >> 1463157246.11029601 Hartree integrate/restrict (209.21369s) started
T02 << 1463157246.44347596 Hartree integrate/restrict (209.54687s) stopped
T02 >> 1463157246.44356990 Atomic (5895.41981s) started
T02 >> 1463157246.44680810 XC Correction (0.02039s) started
T02 << 1463157246.44682789 XC Correction (0.02041s) stopped
T02 << 1463157259.38836789 Atomic (5908.36460s) stopped
T02 >> 1463157259.38850594 Communicate (4918.18482s) started
T02 << 1463157272.76151490 Communicate (4931.55783s) stopped
T02 << 1463157272.76155305 Hamiltonian (29015.92967s) stopped
T02 >> 1463157272.76157808 LCAO eigensolver (46781.47315s) started
T02 >> 1463157272.76159096 Potential matrix (975.95369s) started
T02 << 1463157274.18601108 Potential matrix (977.37811s) stopped
T02 >> 1463157274.18607998 DistributedAtomicCorrection (543.95208s) started
T02 << 1463157274.97689009 DistributedAtomicCorrection (544.74289s) stopped
T02 >> 1463157274.97700405 Distribute overlap matrix (4917.91624s) started
T02 >> 1463157274.97702789 blocked summation (3929.20032s) started
T02 << 1463157282.15201211 blocked summation (3936.37530s) stopped
T02 >> 1463157282.16079497 Scalapack redistribute (982.17261s) started
T02 << 1463157282.66602993 Scalapack redistribute (982.67784s) stopped
T02 << 1463157282.66610003 Distribute overlap matrix (4925.60534s) stopped
T02 >> 1463157282.67048907 Blacs Orbital Layouts (38432.42566s) started
T02 >> 1463157282.67827010 General diagonalize (38216.43329s) started
T02 << 1463157339.00120091 General diagonalize (38272.75622s) stopped
T02 >> 1463157339.00125408 Redistribute coefs (3.35164s) started
T02 << 1463157339.00637102 Redistribute coefs (3.35676s) stopped
T02 >> 1463157339.00641894 Send coefs to domains (206.79268s) started
T02 << 1463157339.34540391 Send coefs to domains (207.13166s) stopped
T02 << 1463157339.34564590 Blacs Orbital Layouts (38489.10082s) stopped
T02 >> 1463157339.34569502 Calculate projections (1907.93021s) started
T02 << 1463157342.17108607 Calculate projections (1910.75560s) stopped
T02 << 1463157342.17132306 LCAO eigensolver (46850.88289s) stopped
T02 >> 1463157343.28009510 Density (10397.43051s) started
T02 >> 1463157343.28011107 Pseudo density (8588.24769s) started
T02 >> 1463157343.28253007 Calculate density matrix (7843.87823s) started
T02 << 1463157357.56281996 Calculate density matrix (7858.15852s) stopped
T02 >> 1463157357.56288505 Construct density (733.29309s) started
T02 << 1463157358.89701700 Construct density (734.62722s) stopped
T02 >> 1463157358.91375494 Symmetrize density (0.04532s) started
T02 << 1463157358.91382408 Symmetrize density (0.04538s) stopped
T02 << 1463157358.91613698 Pseudo density (8603.88372s) stopped
T02 >> 1463157358.91620398 Atomic density matrices (1584.29610s) started
T02 << 1463157361.81041098 Atomic density matrices (1587.19031s) stopped
T02 >> 1463157361.81046700 Multipole moments (7.49565s) started
T02 << 1463157361.82823491 Multipole moments (7.51342s) stopped
T02 >> 1463157361.82825994 Normalize (3.48913s) started
T02 << 1463157361.83469200 Normalize (3.49556s) stopped
T02 >> 1463157361.83473897 Mix (213.85546s) started
T02 << 1463157362.21352601 Mix (214.23424s) stopped
T02 << 1463157362.21357989 Density (10416.36400s) stopped
T02 >> 1463157362.21360707 Hamiltonian (29015.92968s) started
T02 >> 1463157362.21362305 vbar (13.21933s) started
T02 << 1463157362.23608708 vbar (13.24179s) stopped
T02 >> 1463157362.23622298 XC 3D grid (15230.81249s) started
T02 >> 1463157362.71140289 van der Waals (14736.30807s) started
T02 >> 1463157362.81760907 semilocal (2963.63227s) started
T02 << 1463157368.18420911 semilocal (2968.99887s) stopped
T02 >> 1463157368.25406289 redistribute (1502.94489s) started
T02 << 1463157369.26503491 redistribute (1503.95586s) stopped
T02 >> 1463157369.26521206 libvdwxc nonlocal (10172.71425s) started
T02 << 1463157387.92620492 libvdwxc nonlocal (10191.37524s) stopped
T02 >> 1463157387.92626095 redistribute (1503.95590s) started
T02 << 1463157389.47341299 redistribute (1505.50305s) stopped
T02 << 1463157389.47480202 van der Waals (14763.07147s) stopped
T02 << 1463157389.89363289 XC 3D grid (15258.46990s) stopped
T02 >> 1463157389.89368296 Poisson (2722.26513s) started
T02 << 1463157394.26897097 Poisson (2726.64041s) stopped
T02 >> 1463157394.26906300 Hartree integrate/restrict (209.54691s) started
T02 << 1463157394.31075001 Hartree integrate/restrict (209.58860s) stopped
T02 >> 1463157394.31079793 Hartree integrate/restrict (209.58863s) started
T02 << 1463157394.63344407 Hartree integrate/restrict (209.91127s) stopped
T02 >> 1463157394.63353300 Atomic (5908.36463s) started
T02 >> 1463157394.63701510 XC Correction (0.02042s) started
T02 << 1463157394.63704205 XC Correction (0.02045s) stopped
T02 << 1463157407.55520892 Atomic (5921.28630s) stopped
T02 >> 1463157407.55535698 Communicate (4931.55786s) started
T02 << 1463157421.33962893 Communicate (4945.34213s) stopped
T02 << 1463157421.33967090 Hamiltonian (29075.05575s) stopped
T02 >> 1463157421.33969808 LCAO eigensolver (46850.88291s) started
T02 >> 1463157421.33971310 Potential matrix (977.37815s) started
T02 << 1463157422.77229095 Potential matrix (978.81073s) stopped
T02 >> 1463157422.77237701 DistributedAtomicCorrection (544.74293s) started
T02 << 1463157423.58132696 DistributedAtomicCorrection (545.55188s) stopped
T02 >> 1463157423.58146906 Distribute overlap matrix (4925.60535s) started
T02 >> 1463157423.58149600 blocked summation (3936.37533s) started
T02 << 1463157430.76374793 blocked summation (3943.55758s) stopped
T02 >> 1463157430.77304196 Scalapack redistribute (982.67788s) started
T02 << 1463157431.13764501 Scalapack redistribute (983.04248s) stopped
T02 << 1463157431.13775611 Distribute overlap matrix (4933.16164s) stopped
T02 >> 1463157431.14230704 Blacs Orbital Layouts (38489.10084s) started
T02 >> 1463157431.15017200 General diagonalize (38272.75626s) started
T02 << 1463157489.08590102 General diagonalize (38330.69199s) stopped
T02 >> 1463157489.08594489 Redistribute coefs (3.35679s) started
T02 << 1463157489.09098196 Redistribute coefs (3.36183s) stopped
T02 >> 1463157489.09102011 Send coefs to domains (207.13170s) started
T02 << 1463157489.19398594 Send coefs to domains (207.23467s) stopped
T02 << 1463157489.19433403 Blacs Orbital Layouts (38547.15286s) stopped
T02 >> 1463157489.19437790 Calculate projections (1910.75566s) started
T02 << 1463157492.02084208 Calculate projections (1913.58213s) stopped
T02 << 1463157492.02125096 LCAO eigensolver (46921.56446s) stopped
T02 >> 1463157493.11274505 Density (10416.36401s) started
T02 >> 1463157493.11276102 Pseudo density (8603.88377s) started
T02 >> 1463157493.11479497 Calculate density matrix (7858.15856s) started
T02 << 1463157507.46148705 Calculate density matrix (7872.50525s) stopped
T02 >> 1463157507.46158004 Construct density (734.62728s) started
T02 << 1463157508.79446292 Construct density (735.96016s) stopped
T02 >> 1463157508.80863905 Symmetrize density (0.04540s) started
T02 << 1463157508.80869508 Symmetrize density (0.04546s) stopped
T02 << 1463157508.81065106 Pseudo density (8619.58166s) stopped
T02 >> 1463157508.81070495 Atomic density matrices (1587.19034s) started
T02 << 1463157511.70244408 Atomic density matrices (1590.08208s) stopped
T02 >> 1463157511.70249391 Multipole moments (7.51344s) started
T02 << 1463157511.71953702 Multipole moments (7.53048s) stopped
T02 >> 1463157511.71956110 Normalize (3.49559s) started
T02 << 1463157511.72542000 Normalize (3.50145s) stopped
T02 >> 1463157511.72546601 Mix (214.23430s) started
T02 << 1463157512.09804201 Mix (214.60687s) stopped
T02 << 1463157512.09809089 Density (10435.34936s) stopped
T02 >> 1463157512.09811711 Hamiltonian (29075.05576s) started
T02 >> 1463157512.09813190 vbar (13.24187s) started
T02 << 1463157512.11974907 vbar (13.26349s) stopped
T02 >> 1463157512.11983109 XC 3D grid (15258.46994s) started
T02 >> 1463157512.60171294 van der Waals (14763.07152s) started
T02 >> 1463157512.70461202 semilocal (2968.99900s) started
T02 << 1463157518.12818003 semilocal (2974.42257s) stopped
T02 >> 1463157518.19823599 redistribute (1505.50312s) started
T02 << 1463157519.15954995 redistribute (1506.46444s) stopped
T02 >> 1463157519.15967703 libvdwxc nonlocal (10191.37528s) started
T02 << 1463157537.44114494 libvdwxc nonlocal (10209.65674s) stopped
T02 >> 1463157537.44121289 redistribute (1506.46447s) started
T02 << 1463157539.20431900 redistribute (1508.22757s) stopped
T02 << 1463157539.20585895 van der Waals (14789.67567s) stopped
T02 << 1463157539.62025595 XC 3D grid (15285.97037s) stopped
T02 >> 1463157539.62029910 Poisson (2726.64048s) started
T02 << 1463157544.02515411 Poisson (2731.04534s) stopped
T02 >> 1463157544.02525806 Hartree integrate/restrict (209.91131s) started
T02 << 1463157544.06294703 Hartree integrate/restrict (209.94900s) stopped
T02 >> 1463157544.06307006 Hartree integrate/restrict (209.94909s) started
T02 << 1463157544.40264201 Hartree integrate/restrict (210.28866s) stopped
T02 >> 1463157544.40273309 Atomic (5921.28633s) started
T02 >> 1463157544.40574503 XC Correction (0.02046s) started
T02 << 1463157544.40576196 XC Correction (0.02048s) stopped
T02 << 1463157557.30589795 Atomic (5934.18949s) stopped
T02 >> 1463157557.30602193 Communicate (4945.34216s) started
T02 << 1463157571.04382992 Communicate (4959.07996s) stopped
T02 << 1463157571.04386592 Hamiltonian (29134.00151s) stopped
T02 >> 1463157571.04389095 LCAO eigensolver (46921.56448s) started
T02 >> 1463157571.04390311 Potential matrix (978.81078s) started
T02 << 1463157572.47063708 Potential matrix (980.23751s) stopped
T02 >> 1463157572.47070599 DistributedAtomicCorrection (545.55192s) started
T02 << 1463157573.26410198 DistributedAtomicCorrection (546.34532s) stopped
T02 >> 1463157573.26421404 Distribute overlap matrix (4933.16165s) started
T02 >> 1463157573.26423907 blocked summation (3943.55762s) started
T02 << 1463157580.72394991 blocked summation (3951.01733s) stopped
T02 >> 1463157580.73342109 Scalapack redistribute (983.04254s) started
T02 << 1463157581.01997995 Scalapack redistribute (983.32910s) stopped
T02 << 1463157581.02006793 Distribute overlap matrix (4940.91750s) stopped
T02 >> 1463157581.02450705 Blacs Orbital Layouts (38547.15288s) started
T02 >> 1463157581.03239489 General diagonalize (38330.69203s) started
T02 << 1463157638.35900092 General diagonalize (38388.01863s) stopped
T02 >> 1463157638.35904503 Redistribute coefs (3.36186s) started
T02 << 1463157638.36352611 Redistribute coefs (3.36634s) stopped
T02 >> 1463157638.36356592 Send coefs to domains (207.23473s) started
T02 << 1463157638.50547695 Send coefs to domains (207.37665s) stopped
T02 << 1463157638.50567007 Blacs Orbital Layouts (38604.63405s) stopped
T02 >> 1463157638.50571203 Calculate projections (1913.58218s) started
T02 << 1463157641.33070302 Calculate projections (1916.40717s) stopped
T02 << 1463157641.33105206 LCAO eigensolver (46991.85164s) stopped
T02 >> 1463157642.43323207 Density (10435.34937s) started
T02 >> 1463157642.43324709 Pseudo density (8619.58170s) started
T02 >> 1463157642.43510294 Calculate density matrix (7872.50532s) started
T02 << 1463157656.94271898 Calculate density matrix (7887.01294s) stopped
T02 >> 1463157656.94277596 Construct density (735.96021s) started
T02 << 1463157658.27190208 Construct density (737.28934s) stopped
T02 >> 1463157658.28617406 Symmetrize density (0.04548s) started
T02 << 1463157658.28622890 Symmetrize density (0.04553s) stopped
T02 << 1463157658.28818393 Pseudo density (8635.43664s) stopped
T02 >> 1463157658.28823996 Atomic density matrices (1590.08210s) started
T02 << 1463157661.19139099 Atomic density matrices (1592.98525s) stopped
T02 >> 1463157661.19144011 Multipole moments (7.53050s) started
T02 << 1463157661.20803404 Multipole moments (7.54709s) stopped
T02 >> 1463157661.20805812 Normalize (3.50148s) started
T02 << 1463157661.21396995 Normalize (3.50739s) stopped
T02 >> 1463157661.21402192 Mix (214.60692s) started
T02 << 1463157661.62044311 Mix (215.01334s) stopped
T02 << 1463157661.62054491 Density (10454.53668s) stopped
T02 >> 1463157661.62059498 Hamiltonian (29134.00152s) started
T02 >> 1463157661.62061501 vbar (13.26353s) started
T02 << 1463157661.65032601 vbar (13.29324s) stopped
T02 >> 1463157661.65043592 XC 3D grid (15285.97040s) started
T02 >> 1463157662.13704801 van der Waals (14789.67573s) started
T02 >> 1463157662.23974395 semilocal (2974.42261s) started
T02 << 1463157667.68658590 semilocal (2979.86945s) stopped
T02 >> 1463157667.75424099 redistribute (1508.22763s) started
T02 << 1463157668.67525792 redistribute (1509.14865s) stopped
T02 >> 1463157668.67537904 libvdwxc nonlocal (10209.65679s) started
T02 << 1463157687.00448990 libvdwxc nonlocal (10227.98590s) stopped
T02 >> 1463157687.00455809 redistribute (1509.14868s) started
T02 << 1463157688.78531003 redistribute (1510.92944s) stopped
T02 << 1463157688.78735089 van der Waals (14816.32603s) stopped
T02 << 1463157689.20170212 XC 3D grid (15313.52166s) stopped
T02 >> 1463157689.20174289 Poisson (2731.04542s) started
T02 << 1463157693.62938404 Poisson (2735.47306s) stopped
T02 >> 1463157693.62946510 Hartree integrate/restrict (210.28870s) started
T02 << 1463157693.66617799 Hartree integrate/restrict (210.32541s) stopped
T02 >> 1463157693.66632199 Hartree integrate/restrict (210.32551s) started
T02 << 1463157694.14856005 Hartree integrate/restrict (210.80775s) stopped
T02 >> 1463157694.14865589 Atomic (5934.18952s) started
T02 >> 1463157694.15149403 XC Correction (0.02049s) started
T02 << 1463157694.15151191 XC Correction (0.02051s) stopped
T02 << 1463157706.46666408 Atomic (5946.50752s) stopped
T02 >> 1463157706.46678591 Communicate (4959.07999s) started
T02 << 1463157720.56331301 Communicate (4973.17652s) stopped
T02 << 1463157720.56334591 Hamiltonian (29192.94427s) stopped
T02 >> 1463157720.56336904 LCAO eigensolver (46991.85166s) started
T02 >> 1463157720.56338096 Potential matrix (980.23755s) started
T02 << 1463157721.99304390 Potential matrix (981.66721s) stopped
T02 >> 1463157721.99311304 DistributedAtomicCorrection (546.34536s) started
T02 << 1463157722.78521609 DistributedAtomicCorrection (547.13746s) stopped
T02 >> 1463157722.78532505 Distribute overlap matrix (4940.91751s) started
T02 >> 1463157722.78534794 blocked summation (3951.01737s) started
T02 << 1463157730.01808500 blocked summation (3958.25010s) stopped
T02 >> 1463157730.02770209 Scalapack redistribute (983.32915s) started
T02 << 1463157730.32710910 Scalapack redistribute (983.62856s) stopped
T02 << 1463157730.32720304 Distribute overlap matrix (4948.45939s) stopped
T02 >> 1463157730.33196902 Blacs Orbital Layouts (38604.63406s) started
T02 >> 1463157730.33993793 General diagonalize (38388.01867s) started
T02 << 1463157788.45684290 General diagonalize (38446.13558s) stopped
T02 >> 1463157788.45689392 Redistribute coefs (3.36637s) started
T02 << 1463157788.46238804 Redistribute coefs (3.37187s) stopped
T02 >> 1463157788.46243596 Send coefs to domains (207.37668s) started
T02 << 1463157788.83018208 Send coefs to domains (207.74443s) stopped
T02 << 1463157788.83055210 Blacs Orbital Layouts (38663.13265s) stopped
T02 >> 1463157788.83061004 Calculate projections (1916.40722s) started
T02 << 1463157791.65308404 Calculate projections (1919.22970s) stopped
T02 << 1463157791.65350389 LCAO eigensolver (47062.94180s) stopped
T02 << 1463157792.73095202 SCF-cycle (87548.47416s) stopped
T02 >> 1463157797.17160511 Force calculation (11383.66723s) started
T02 >> 1463157797.17164207 LCAO forces (9169.19200s) started
T02 >> 1463157797.17199993 Initial (0.00298s) started
T02 << 1463157797.17201209 Initial (0.00299s) stopped
T02 >> 1463157797.17956305 Get density matrix (4889.52184s) started
T02 << 1463157806.38870096 Get density matrix (4898.73098s) stopped
T02 >> 1463157806.38877892 Potential (1273.11631s) started
T02 << 1463157816.03202510 Potential (1282.75955s) stopped
T02 >> 1463157816.03209805 Get density matrix (4898.73104s) started
T02 << 1463157844.16307712 Get density matrix (4926.86202s) stopped
T02 >> 1463157844.16315889 Prepare TCI loop (366.44313s) started
T02 >> 1463157844.16379905 Get neighbors (286.00500s) started
T02 << 1463157846.56372499 Get neighbors (288.40493s) stopped
T02 >> 1463157846.56400800 broadcast dH (80.28303s) started
T02 << 1463157847.47553110 broadcast dH (81.19455s) stopped
T02 << 1463157847.47558093 Prepare TCI loop (369.75555s) stopped
T02 >> 1463157847.47560191 Not so complicated loop (846.89354s) started
T02 << 1463157854.19000101 Not so complicated loop (853.60794s) stopped
T02 >> 1463157854.34368992 Complicated loop (1772.85391s) started
T02 << 1463157868.25113297 Complicated loop (1786.76136s) stopped
T02 >> 1463157868.26351500 Wait for sum (0.01438s) started
T02 << 1463157868.26360011 Wait for sum (0.01446s) stopped
T02 << 1463157868.26361489 LCAO forces (9240.28397s) stopped
T02 << 1463157885.85349488 Force calculation (11472.34912s) stopped
T02 >> 1463157885.87406611 Initialization (19428.43948s) started
T02 << 1463157885.87426305 Initialization (19428.43967s) stopped
T02 >> 1463157885.87453008 Initialization (19428.43969s) started
T02 << 1463157885.87467098 Initialization (19428.43983s) stopped
T02 >> 1463157885.87480807 Initialization (19428.43985s) started
T02 << 1463157885.87494302 Initialization (19428.43998s) stopped
T02 >> 1463157906.20702291 Initialization (19428.44000s) started
T02 >> 1463157906.31025410 Basic WFS set positions (19.49153s) started
T02 >> 1463157906.31028295 Redistribute (0.05293s) started
T02 << 1463157906.31042790 Redistribute (0.05308s) stopped
T02 << 1463157906.49181008 Basic WFS set positions (19.67309s) stopped
T02 >> 1463157906.49188089 Basis functions set positions (302.33870s) started
T02 << 1463157908.95945311 Basis functions set positions (304.80627s) stopped
T02 >> 1463157908.96555209 TCI: Calculate S, T, P (2854.97586s) started
T02 << 1463157932.43064404 TCI: Calculate S, T, P (2878.44095s) stopped
T02 >> 1463157932.43075609 blocked summation (5633.56116s) started
T02 << 1463157986.13352609 blocked summation (5687.26393s) stopped
T02 >> 1463157986.14323997 Scalapack redistribute (692.98897s) started
T02 << 1463157990.56998396 Scalapack redistribute (697.41572s) stopped
T02 >> 1463157990.57097006 blocked summation (5687.26397s) started
T02 << 1463157991.51579905 blocked summation (5688.20879s) stopped
T02 >> 1463157991.52560496 Scalapack redistribute (697.41579s) started
T02 << 1463157991.81448007 Scalapack redistribute (697.70466s) stopped
T02 >> 1463157991.81696510 Redistribute (0.19725s) started
T02 << 1463157991.81780410 Redistribute (0.19809s) stopped
T02 >> 1463157993.70753288 Redistribute (0.19811s) started
T02 << 1463157993.70823693 Redistribute (0.19881s) stopped
T02 >> 1463157993.72701406 LCAO WFS Initialize (9658.55466s) started
T02 >> 1463157993.72710490 Density initialize from wavefunctions (1902.75745s) started
T02 >> 1463157993.73208690 Calculate density matrix (1305.32908s) started
T02 << 1463158003.60138607 Calculate density matrix (1315.19838s) stopped
T02 >> 1463158003.60146999 Construct density (175.01704s) started
T02 << 1463158004.93058896 Construct density (176.34616s) stopped
T02 >> 1463158004.94475293 Symmetrize density (0.01070s) started
T02 << 1463158004.94481993 Symmetrize density (0.01077s) stopped
T02 << 1463158008.16094398 Density initialize from wavefunctions (1917.19129s) stopped
T02 >> 1463158008.16137910 Hamiltonian (7754.77571s) started
T02 >> 1463158008.16140699 vbar (3.20398s) started
T02 << 1463158008.18749499 vbar (3.23006s) stopped
T02 >> 1463158008.18761706 XC 3D grid (3665.32097s) started
T02 >> 1463158008.74093509 van der Waals (3546.21860s) started
T02 >> 1463158008.85016704 semilocal (719.97467s) started
T02 << 1463158014.28286505 semilocal (725.40737s) stopped
T02 >> 1463158014.35037899 redistribute (352.31890s) started
T02 << 1463158015.26506495 redistribute (353.23359s) stopped
T02 >> 1463158015.26511502 libvdwxc nonlocal (2450.59505s) started
T02 << 1463158033.90513897 libvdwxc nonlocal (2469.23507s) stopped
T02 >> 1463158033.90521097 redistribute (353.23362s) started
T02 << 1463158035.60174799 redistribute (354.93016s) stopped
T02 << 1463158035.60338807 van der Waals (3573.08105s) stopped
T02 << 1463158036.01538110 XC 3D grid (3693.14874s) stopped
T02 >> 1463158036.01542997 Poisson (1327.96040s) started
T02 << 1463158045.55128002 Poisson (1337.49625s) stopped
T02 >> 1463158045.55144000 Hartree integrate/restrict (50.67948s) started
T02 << 1463158045.59594798 Hartree integrate/restrict (50.72399s) stopped
T02 >> 1463158045.59600997 Hartree integrate/restrict (50.72403s) started
T02 << 1463158045.96755695 Hartree integrate/restrict (51.09558s) stopped
T02 >> 1463158045.96767402 Atomic (1492.07341s) started
T02 >> 1463158045.97234893 XC Correction (0.00519s) started
T02 << 1463158045.97237110 XC Correction (0.00521s) stopped
T02 << 1463158058.87074494 Atomic (1504.97648s) stopped
T02 >> 1463158058.87100697 Communicate (1215.46396s) started
T02 << 1463158072.37082696 Communicate (1228.96378s) stopped
T02 << 1463158072.37086105 Hamiltonian (7818.98519s) stopped
T02 << 1463158072.37087488 LCAO WFS Initialize (9737.19852s) stopped
T02 << 1463158072.38397098 Initialization (19594.61695s) stopped
T02 >> 1463158072.41427493 SCF-cycle (87548.47419s) started
T02 >> 1463158072.41434002 LCAO eigensolver (47062.94182s) started
T02 >> 1463158072.41435409 Potential matrix (981.66725s) started
T02 << 1463158073.85080600 Potential matrix (983.10371s) stopped
T02 >> 1463158073.85089302 DistributedAtomicCorrection (547.13749s) started
T02 << 1463158074.66825294 DistributedAtomicCorrection (547.95485s) stopped
T02 >> 1463158074.66835594 Distribute overlap matrix (4948.45941s) started
T02 >> 1463158074.66838193 blocked summation (3958.25013s) started
T02 << 1463158082.10322309 blocked summation (3965.68497s) stopped
T02 >> 1463158082.11275601 Scalapack redistribute (983.62862s) started
T02 << 1463158082.40557289 Scalapack redistribute (983.92144s) stopped
T02 << 1463158082.40566897 Distribute overlap matrix (4956.19672s) stopped
T02 >> 1463158082.41001105 Blacs Orbital Layouts (38663.13267s) started
T02 >> 1463158082.41788602 General diagonalize (38446.13562s) started
T02 << 1463158137.87617707 General diagonalize (38501.59391s) stopped
T02 >> 1463158137.87622905 Redistribute coefs (3.37190s) started
T02 << 1463158137.88138795 Redistribute coefs (3.37706s) stopped
T02 >> 1463158137.88143492 Send coefs to domains (207.74448s) started
T02 << 1463158138.18257594 Send coefs to domains (208.04562s) stopped
T02 << 1463158138.18293905 Blacs Orbital Layouts (38718.90560s) stopped
T02 >> 1463158138.18297696 Calculate projections (1919.22975s) started
T02 << 1463158140.99534512 Calculate projections (1922.04212s) stopped
T02 << 1463158140.99571609 LCAO eigensolver (47131.52319s) stopped
T02 >> 1463158142.07919693 Density (10454.53670s) started
T02 >> 1463158142.07921410 Pseudo density (8635.43668s) started
T02 >> 1463158142.08131409 Calculate density matrix (7887.01298s) started
T02 << 1463158156.93797112 Calculate density matrix (7901.86964s) stopped
T02 >> 1463158156.93807411 Construct density (737.28939s) started
T02 << 1463158158.26027203 Construct density (738.61159s) stopped
T02 >> 1463158158.27445006 Symmetrize density (0.04555s) started
T02 << 1463158158.27451992 Symmetrize density (0.04562s) stopped
T02 << 1463158158.27642202 Pseudo density (8651.63389s) stopped
T02 >> 1463158158.27648997 Atomic density matrices (1592.98528s) started
T02 << 1463158161.19699788 Atomic density matrices (1595.90579s) stopped
T02 >> 1463158161.19705296 Multipole moments (7.54711s) started
T02 << 1463158161.21443510 Multipole moments (7.56449s) stopped
T02 >> 1463158161.21445990 Normalize (3.50743s) started
T02 << 1463158161.22020102 Normalize (3.51317s) stopped
T02 >> 1463158161.22027397 Mix (215.01344s) started
T02 << 1463158161.64526796 Mix (215.43843s) stopped
T02 << 1463158161.64533305 Density (10474.10284s) stopped
T02 >> 1463158161.64536309 Hamiltonian (29192.94429s) started
T02 >> 1463158161.64537811 vbar (13.29331s) started
T02 << 1463158161.66709304 vbar (13.31502s) stopped
T02 >> 1463158161.66719604 XC 3D grid (15313.52170s) started
T02 >> 1463158162.09841204 van der Waals (14816.32607s) started
T02 >> 1463158162.20649099 semilocal (2979.86953s) started
T02 << 1463158167.56034589 semilocal (2985.22338s) stopped
T02 >> 1463158167.62819600 redistribute (1510.92954s) started
T02 << 1463158168.65936708 redistribute (1511.96071s) stopped
T02 >> 1463158168.65948105 libvdwxc nonlocal (10227.98595s) started
T02 << 1463158186.99798012 libvdwxc nonlocal (10246.32444s) stopped
T02 >> 1463158186.99804902 redistribute (1511.96074s) started
T02 << 1463158188.87655711 redistribute (1513.83925s) stopped
T02 << 1463158188.87832808 van der Waals (14843.10599s) stopped
T02 << 1463158189.28559494 XC 3D grid (15341.14009s) stopped
T02 >> 1463158189.28564191 Poisson (2735.47312s) started
T02 << 1463158193.69578099 Poisson (2739.88326s) stopped
T02 >> 1463158193.69583106 Hartree integrate/restrict (210.80779s) started
T02 << 1463158193.73148608 Hartree integrate/restrict (210.84344s) stopped
T02 >> 1463158193.73154497 Hartree integrate/restrict (210.84348s) started
T02 << 1463158194.07032299 Hartree integrate/restrict (211.18226s) stopped
T02 >> 1463158194.07046604 Atomic (5946.50755s) started
T02 >> 1463158194.07396102 XC Correction (0.02052s) started
T02 << 1463158194.07397890 XC Correction (0.02054s) stopped
T02 << 1463158206.96567512 Atomic (5959.40276s) stopped
T02 >> 1463158206.96581411 Communicate (4973.17654s) started
T02 << 1463158220.39174104 Communicate (4986.60247s) stopped
T02 << 1463158220.39177704 Hamiltonian (29251.69070s) stopped
T02 >> 1463158220.39180112 LCAO eigensolver (47131.52321s) started
T02 >> 1463158220.39181399 Potential matrix (983.10376s) started
T02 << 1463158221.83402991 Potential matrix (984.54597s) stopped
T02 >> 1463158221.83410192 DistributedAtomicCorrection (547.95490s) started
T02 << 1463158222.63144302 DistributedAtomicCorrection (548.75224s) stopped
T02 >> 1463158222.63153005 Distribute overlap matrix (4956.19673s) started
T02 >> 1463158222.63155389 blocked summation (3965.68501s) started
T02 << 1463158230.07984400 blocked summation (3973.13330s) stopped
T02 >> 1463158230.08890009 Scalapack redistribute (983.92151s) started
T02 << 1463158230.38295102 Scalapack redistribute (984.21556s) stopped
T02 << 1463158230.38304210 Distribute overlap matrix (4963.94824s) stopped
T02 >> 1463158230.38748407 Blacs Orbital Layouts (38718.90562s) started
T02 >> 1463158230.39526606 General diagonalize (38501.59395s) started
T02 << 1463158286.96058607 General diagonalize (38558.15927s) stopped
T02 >> 1463158286.96063304 Redistribute coefs (3.37710s) started
T02 << 1463158286.96529007 Redistribute coefs (3.38176s) stopped
T02 >> 1463158286.96532893 Send coefs to domains (208.04571s) started
T02 << 1463158287.11795092 Send coefs to domains (208.19833s) stopped
T02 << 1463158287.11816907 Blacs Orbital Layouts (38775.63630s) stopped
T02 >> 1463158287.11820507 Calculate projections (1922.04218s) started
T02 << 1463158289.94805002 Calculate projections (1924.87203s) stopped
T02 << 1463158289.94837689 LCAO eigensolver (47201.07979s) stopped
T02 >> 1463158291.04783010 Density (10474.10285s) started
T02 >> 1463158291.04784608 Pseudo density (8651.63395s) started
T02 >> 1463158291.05104899 Calculate density matrix (7901.86971s) started
T02 << 1463158305.48803496 Calculate density matrix (7916.30669s) stopped
T02 >> 1463158305.48809695 Construct density (738.61165s) started
T02 << 1463158306.81782794 Construct density (739.94138s) stopped
T02 >> 1463158306.83419108 Symmetrize density (0.04564s) started
T02 << 1463158306.83424711 Symmetrize density (0.04569s) stopped
T02 << 1463158306.83651590 Pseudo density (8667.42262s) stopped
T02 >> 1463158306.83657098 Atomic density matrices (1595.90582s) started
T02 << 1463158309.72479200 Atomic density matrices (1598.79404s) stopped
T02 >> 1463158309.72484207 Multipole moments (7.56451s) started
T02 << 1463158309.74265289 Multipole moments (7.58232s) stopped
T02 >> 1463158309.74267602 Normalize (3.51323s) started
T02 << 1463158309.75141001 Normalize (3.52196s) stopped
T02 >> 1463158309.75145507 Mix (215.43850s) started
T02 << 1463158310.11676002 Mix (215.80380s) stopped
T02 << 1463158310.11679411 Density (10493.17182s) stopped
T02 >> 1463158310.11681890 Hamiltonian (29251.69071s) started
T02 >> 1463158310.11683512 vbar (13.31508s) started
T02 << 1463158310.13483191 vbar (13.33308s) stopped
T02 >> 1463158310.13494492 XC 3D grid (15341.14013s) started
T02 >> 1463158310.66296411 van der Waals (14843.10603s) started
T02 >> 1463158310.76960707 semilocal (2985.22348s) started
T02 << 1463158316.22647190 semilocal (2990.68034s) stopped
T02 >> 1463158316.29261899 redistribute (1513.83933s) started
T02 << 1463158317.20641708 redistribute (1514.75313s) stopped
T02 >> 1463158317.20653296 libvdwxc nonlocal (10246.32449s) started
T02 << 1463158335.41401410 libvdwxc nonlocal (10264.53197s) stopped
T02 >> 1463158335.41408205 redistribute (1514.75316s) started
T02 << 1463158337.17707205 redistribute (1516.51615s) stopped
T02 << 1463158337.17876792 van der Waals (14869.62184s) stopped
T02 << 1463158337.58972597 XC 3D grid (15368.59491s) stopped
T02 >> 1463158337.58976793 Poisson (2739.88329s) started
T02 << 1463158341.99039006 Poisson (2744.28392s) stopped
T02 >> 1463158341.99043989 Hartree integrate/restrict (211.18233s) started
T02 << 1463158342.02614093 Hartree integrate/restrict (211.21803s) stopped
T02 >> 1463158342.02619505 Hartree integrate/restrict (211.21807s) started
T02 << 1463158342.35892105 Hartree integrate/restrict (211.55079s) stopped
T02 >> 1463158342.35902095 Atomic (5959.40278s) started
T02 >> 1463158342.36188889 XC Correction (0.02055s) started
T02 << 1463158342.36191010 XC Correction (0.02057s) stopped
T02 << 1463158355.23400688 Atomic (5972.27777s) stopped
T02 >> 1463158355.23413801 Communicate (4986.60249s) started
T02 << 1463158368.96439600 Communicate (5000.33275s) stopped
T02 << 1463158368.96443701 Hamiltonian (29310.53833s) stopped
T02 >> 1463158368.96446204 LCAO eigensolver (47201.07981s) started
T02 >> 1463158368.96447492 Potential matrix (984.54601s) started
T02 << 1463158370.40280008 Potential matrix (985.98434s) stopped
T02 >> 1463158370.40286899 DistributedAtomicCorrection (548.75227s) started
T02 << 1463158371.20418906 DistributedAtomicCorrection (549.55359s) stopped
T02 >> 1463158371.20427608 Distribute overlap matrix (4963.94826s) started
T02 >> 1463158371.20429993 blocked summation (3973.13333s) started
T02 << 1463158378.67758298 blocked summation (3980.60662s) stopped
T02 >> 1463158378.68691301 Scalapack redistribute (984.21561s) started
T02 << 1463158378.97719693 Scalapack redistribute (984.50590s) stopped
T02 << 1463158378.97731709 Distribute overlap matrix (4971.72130s) stopped
T02 >> 1463158378.98240209 Blacs Orbital Layouts (38775.63632s) started
T02 >> 1463158378.99012208 General diagonalize (38558.15930s) started
T02 << 1463158434.83430696 General diagonalize (38614.00349s) stopped
T02 >> 1463158434.83435297 Redistribute coefs (3.38179s) started
T02 << 1463158434.83911109 Redistribute coefs (3.38655s) stopped
T02 >> 1463158434.83914995 Send coefs to domains (208.19836s) started
T02 << 1463158434.98624206 Send coefs to domains (208.34546s) stopped
T02 << 1463158434.98651004 Blacs Orbital Layouts (38831.64043s) stopped
T02 >> 1463158434.98655605 Calculate projections (1924.87207s) started
T02 << 1463158437.82385397 Calculate projections (1927.70937s) stopped
T02 << 1463158437.82421303 LCAO eigensolver (47269.93956s) stopped
T02 >> 1463158438.91151810 Density (10493.17183s) started
T02 >> 1463158438.91153407 Pseudo density (8667.42266s) started
T02 >> 1463158438.91417503 Calculate density matrix (7916.30674s) started
T02 << 1463158453.27046394 Calculate density matrix (7930.66302s) stopped
T02 >> 1463158453.27055812 Construct density (739.94143s) started
T02 << 1463158454.60476494 Construct density (741.27564s) stopped
T02 >> 1463158454.62112689 Symmetrize density (0.04571s) started
T02 << 1463158454.62118506 Symmetrize density (0.04577s) stopped
T02 << 1463158454.62346911 Pseudo density (8683.13460s) stopped
T02 >> 1463158454.62352490 Atomic density matrices (1598.79406s) started
T02 << 1463158457.45200205 Atomic density matrices (1601.62254s) stopped
T02 >> 1463158457.45205212 Multipole moments (7.58234s) started
T02 << 1463158457.47003508 Multipole moments (7.60032s) stopped
T02 >> 1463158457.47005892 Normalize (3.52199s) started
T02 << 1463158457.47744608 Normalize (3.52938s) stopped
T02 >> 1463158457.47748804 Mix (215.80383s) started
T02 << 1463158457.88335800 Mix (216.20970s) stopped
T02 << 1463158457.88339210 Density (10512.14370s) stopped
T02 >> 1463158457.88341904 Hamiltonian (29310.53834s) started
T02 >> 1463158457.88343596 vbar (13.33314s) started
T02 << 1463158457.90811110 vbar (13.35781s) stopped
T02 >> 1463158457.90821695 XC 3D grid (15368.59494s) started
T02 >> 1463158458.34866595 van der Waals (14869.62188s) started
T02 >> 1463158458.45777392 semilocal (2990.68041s) started
T02 << 1463158463.92100811 semilocal (2996.14365s) stopped
T02 >> 1463158463.99014902 redistribute (1516.51619s) started
T02 << 1463158464.91314697 redistribute (1517.43919s) stopped
T02 >> 1463158464.91325808 libvdwxc nonlocal (10264.53202s) started
T02 << 1463158483.30666709 libvdwxc nonlocal (10282.92543s) stopped
T02 >> 1463158483.30674195 redistribute (1517.43922s) started
T02 << 1463158485.11098790 redistribute (1519.24347s) stopped
T02 << 1463158485.11297011 van der Waals (14896.38618s) stopped
T02 << 1463158485.51995802 XC 3D grid (15396.20669s) stopped
T02 >> 1463158485.52000308 Poisson (2744.28395s) started
T02 << 1463158489.90581298 Poisson (2748.66976s) stopped
T02 >> 1463158489.90586710 Hartree integrate/restrict (211.55085s) started
T02 << 1463158489.94226003 Hartree integrate/restrict (211.58724s) stopped
T02 >> 1463158489.94231391 Hartree integrate/restrict (211.58727s) started
T02 << 1463158490.27152205 Hartree integrate/restrict (211.91648s) stopped
T02 >> 1463158490.27159500 Atomic (5972.27780s) started
T02 >> 1463158490.27446389 XC Correction (0.02059s) started
T02 << 1463158490.27448797 XC Correction (0.02061s) stopped
T02 << 1463158503.10152602 Atomic (5985.10773s) stopped
T02 >> 1463158503.10166001 Communicate (5000.33277s) started
T02 << 1463158516.51520109 Communicate (5013.74631s) stopped
T02 << 1463158516.51523995 Hamiltonian (29369.17016s) stopped
T02 >> 1463158516.51526403 LCAO eigensolver (47269.93958s) started
T02 >> 1463158516.51527691 Potential matrix (985.98438s) started
T02 << 1463158517.94057202 Potential matrix (987.40967s) stopped
T02 >> 1463158517.94064307 DistributedAtomicCorrection (549.55363s) started
T02 << 1463158518.74233699 DistributedAtomicCorrection (550.35532s) stopped
T02 >> 1463158518.74242401 Distribute overlap matrix (4971.72131s) started
T02 >> 1463158518.74244690 blocked summation (3980.60665s) started
T02 << 1463158526.25297403 blocked summation (3988.11718s) stopped
T02 >> 1463158526.26296496 Scalapack redistribute (984.50598s) started
T02 << 1463158526.55609894 Scalapack redistribute (984.79911s) stopped
T02 << 1463158526.55619502 Distribute overlap matrix (4979.53508s) stopped
T02 >> 1463158526.56073689 Blacs Orbital Layouts (38831.64045s) started
T02 >> 1463158526.56838393 General diagonalize (38614.00352s) started
T02 << 1463158583.03966188 General diagonalize (38670.47480s) stopped
T02 >> 1463158583.03970408 Redistribute coefs (3.38658s) started
T02 << 1463158583.04442501 Redistribute coefs (3.39130s) stopped
T02 >> 1463158583.04446411 Send coefs to domains (208.34553s) started
T02 << 1463158583.36650491 Send coefs to domains (208.66757s) stopped
T02 << 1463158583.36678600 Blacs Orbital Layouts (38888.44650s) stopped
T02 >> 1463158583.36683106 Calculate projections (1927.70942s) started
T02 << 1463158586.20233488 Calculate projections (1930.54493s) stopped
T02 << 1463158586.20267296 LCAO eigensolver (47339.62698s) stopped
T02 >> 1463158587.30133295 Density (10512.14372s) started
T02 >> 1463158587.30134797 Pseudo density (8683.13464s) started
T02 >> 1463158587.30417109 Calculate density matrix (7930.66309s) started
T02 << 1463158601.52645993 Calculate density matrix (7944.88538s) stopped
T02 >> 1463158601.52655697 Construct density (741.27569s) started
T02 << 1463158602.84756994 Construct density (742.59670s) stopped
T02 >> 1463158602.86287904 Symmetrize density (0.04578s) started
T02 << 1463158602.86293411 Symmetrize density (0.04584s) stopped
T02 << 1463158602.86518788 Pseudo density (8698.69848s) stopped
T02 >> 1463158602.86524296 Atomic density matrices (1601.62256s) started
T02 << 1463158605.78137589 Atomic density matrices (1604.53870s) stopped
T02 >> 1463158605.78142500 Multipole moments (7.60034s) started
T02 << 1463158605.79900002 Multipole moments (7.61791s) stopped
T02 >> 1463158605.79902411 Normalize (3.52941s) started
T02 << 1463158605.80519295 Normalize (3.53558s) stopped
T02 >> 1463158605.80523109 Mix (216.20974s) started
T02 << 1463158606.22717404 Mix (216.63168s) stopped
T02 << 1463158606.22723198 Density (10531.06962s) stopped
T02 >> 1463158606.22725892 Hamiltonian (29369.17017s) started
T02 >> 1463158606.22727489 vbar (13.35787s) started
T02 << 1463158606.24775100 vbar (13.37835s) stopped
T02 >> 1463158606.24782395 XC 3D grid (15396.20672s) started
T02 >> 1463158606.71005201 van der Waals (14896.38624s) started
T02 >> 1463158606.81785202 semilocal (2996.14373s) started
T02 << 1463158612.27661109 semilocal (3001.60249s) stopped
T02 >> 1463158612.34300089 redistribute (1519.24353s) started
T02 << 1463158613.27749491 redistribute (1520.17802s) stopped
T02 >> 1463158613.27761102 libvdwxc nonlocal (10282.92548s) started
T02 << 1463158631.77582002 libvdwxc nonlocal (10301.42369s) stopped
T02 >> 1463158631.77586794 redistribute (1520.17805s) started
T02 << 1463158633.62173390 redistribute (1522.02392s) stopped
T02 << 1463158633.62323904 van der Waals (14923.29942s) stopped
T02 << 1463158634.03821802 XC 3D grid (15423.99711s) stopped
T02 >> 1463158634.03827596 Poisson (2748.66980s) started
T02 << 1463158638.43661404 Poisson (2753.06814s) stopped
T02 >> 1463158638.43667507 Hartree integrate/restrict (211.91651s) started
T02 << 1463158638.47431302 Hartree integrate/restrict (211.95415s) stopped
T02 >> 1463158638.47437501 Hartree integrate/restrict (211.95419s) started
T02 << 1463158638.81505895 Hartree integrate/restrict (212.29487s) stopped
T02 >> 1463158638.81513309 Atomic (5985.10776s) started
T02 >> 1463158638.81788611 XC Correction (0.02062s) started
T02 << 1463158638.81790709 XC Correction (0.02064s) stopped
T02 << 1463158651.24102497 Atomic (5997.53365s) stopped
T02 >> 1463158651.24114704 Communicate (5013.74634s) started
T02 << 1463158665.06195903 Communicate (5027.56715s) stopped
T02 << 1463158665.06199408 Hamiltonian (29428.00491s) stopped
T02 >> 1463158665.06201696 LCAO eigensolver (47339.62700s) started
T02 >> 1463158665.06204891 Potential matrix (987.40972s) started
T02 << 1463158666.48605108 Potential matrix (988.83372s) stopped
T02 >> 1463158666.48611903 DistributedAtomicCorrection (550.35536s) started
T02 << 1463158667.26992297 DistributedAtomicCorrection (551.13917s) stopped
T02 >> 1463158667.27000690 Distribute overlap matrix (4979.53509s) started
T02 >> 1463158667.27003002 blocked summation (3988.11721s) started
T02 << 1463158674.75006104 blocked summation (3995.59724s) stopped
T02 >> 1463158674.76025391 Scalapack redistribute (984.79917s) started
T02 << 1463158675.04455805 Scalapack redistribute (985.08347s) stopped
T02 << 1463158675.04464698 Distribute overlap matrix (4987.30973s) stopped
T02 >> 1463158675.04925704 Blacs Orbital Layouts (38888.44652s) started
T02 >> 1463158675.05702305 General diagonalize (38670.47484s) started
T02 << 1463158729.42435908 General diagonalize (38724.84217s) stopped
T02 >> 1463158729.42440200 Redistribute coefs (3.39133s) started
T02 << 1463158729.42903590 Redistribute coefs (3.39596s) stopped
T02 >> 1463158729.42907500 Send coefs to domains (208.66764s) started
T02 << 1463158729.81376696 Send coefs to domains (209.05233s) stopped
T02 << 1463158729.81397009 Blacs Orbital Layouts (38943.21123s) stopped
T02 >> 1463158729.81400990 Calculate projections (1930.54498s) started
T02 << 1463158732.65048790 Calculate projections (1933.38145s) stopped
T02 << 1463158732.65083289 LCAO eigensolver (47407.21582s) stopped
T02 << 1463158733.71701002 SCF-cycle (88209.77692s) stopped
T02 >> 1463158738.21032906 Force calculation (11472.34915s) started
T02 >> 1463158738.21036601 LCAO forces (9240.28398s) started
T02 >> 1463158738.21070600 Initial (0.00300s) started
T02 << 1463158738.21071696 Initial (0.00301s) stopped
T02 >> 1463158738.21832800 Get density matrix (4926.86207s) started
T02 << 1463158747.38178802 Get density matrix (4936.02553s) stopped
T02 >> 1463158747.38182998 Potential (1282.75960s) started
T02 << 1463158757.08091092 Potential (1292.45869s) stopped
T02 >> 1463158757.08097005 Get density matrix (4936.02556s) started
T02 << 1463158785.11135006 Get density matrix (4964.05594s) stopped
T02 >> 1463158785.11141205 Prepare TCI loop (369.75556s) started
T02 >> 1463158785.11200094 Get neighbors (288.40497s) started
T02 << 1463158787.19981003 Get neighbors (290.49278s) stopped
T02 >> 1463158787.20088911 broadcast dH (81.19458s) started
T02 << 1463158788.45374203 broadcast dH (82.44743s) stopped
T02 << 1463158788.45378494 Prepare TCI loop (373.09794s) stopped
T02 >> 1463158788.45380402 Not so complicated loop (853.60798s) started
T02 << 1463158794.77046490 Not so complicated loop (859.92464s) stopped
T02 >> 1463158794.89738703 Complicated loop (1786.76140s) started
T02 << 1463158808.32179999 Complicated loop (1800.18581s) stopped
T02 >> 1463158808.33312511 Wait for sum (0.01448s) started
T02 << 1463158808.33321309 Wait for sum (0.01457s) stopped
T02 << 1463158808.33322906 LCAO forces (9310.40684s) stopped
T02 << 1463158826.91543293 Force calculation (11561.05425s) stopped
T02 >> 1463158826.93410611 Initialization (19594.61697s) started
T02 << 1463158826.93428898 Initialization (19594.61715s) stopped
T02 >> 1463158826.93453503 Initialization (19594.61717s) started
T02 << 1463158826.93467999 Initialization (19594.61732s) stopped
T02 >> 1463158826.93481302 Initialization (19594.61733s) started
T02 << 1463158826.93494797 Initialization (19594.61747s) stopped
T02 >> 1463158847.28720307 Initialization (19594.61748s) started
T02 >> 1463158847.43556094 Basic WFS set positions (19.67311s) started
T02 >> 1463158847.43558192 Redistribute (0.05309s) started
T02 << 1463158847.43571591 Redistribute (0.05322s) stopped
T02 << 1463158847.61221194 Basic WFS set positions (19.84976s) stopped
T02 >> 1463158847.61227012 Basis functions set positions (304.80630s) started
T02 << 1463158850.09445691 Basis functions set positions (307.28849s) stopped
T02 >> 1463158850.09884405 TCI: Calculate S, T, P (2878.44099s) started
T02 << 1463158873.64372110 TCI: Calculate S, T, P (2901.98587s) stopped
T02 >> 1463158873.64381504 blocked summation (5688.20883s) started
T02 << 1463158927.27476501 blocked summation (5741.83978s) stopped
T02 >> 1463158927.28349590 Scalapack redistribute (697.70472s) started
T02 << 1463158930.29311109 Scalapack redistribute (700.71434s) stopped
T02 >> 1463158930.29420209 blocked summation (5741.83984s) started
T02 << 1463158931.30752993 blocked summation (5742.85317s) stopped
T02 >> 1463158931.31699395 Scalapack redistribute (700.71439s) started
T02 << 1463158931.59262490 Scalapack redistribute (700.99002s) stopped
T02 >> 1463158931.59481096 Redistribute (0.19883s) started
T02 << 1463158931.59559608 Redistribute (0.19961s) stopped
T02 >> 1463158933.60631895 Redistribute (0.19963s) started
T02 << 1463158933.60693693 Redistribute (0.20025s) stopped
T02 >> 1463158933.61973691 LCAO WFS Initialize (9737.19853s) started
T02 >> 1463158933.61980200 Density initialize from wavefunctions (1917.19138s) started
T02 >> 1463158933.62619495 Calculate density matrix (1315.19844s) started
T02 << 1463158943.53171301 Calculate density matrix (1325.10396s) stopped
T02 >> 1463158943.53176904 Construct density (176.34622s) started
T02 << 1463158944.85556889 Construct density (177.67002s) stopped
T02 >> 1463158944.86973310 Symmetrize density (0.01079s) started
T02 << 1463158944.86979294 Symmetrize density (0.01085s) stopped
T02 << 1463158948.08344007 Density initialize from wavefunctions (1931.65501s) stopped
T02 >> 1463158948.08374500 Hamiltonian (7818.98520s) started
T02 >> 1463158948.08376503 vbar (3.23013s) started
T02 << 1463158948.10752296 vbar (3.25389s) stopped
T02 >> 1463158948.10767293 XC 3D grid (3693.14877s) started
T02 >> 1463158948.53663492 van der Waals (3573.08110s) started
T02 >> 1463158948.64294910 semilocal (725.40744s) started
T02 << 1463158954.11933708 semilocal (730.88383s) stopped
T02 >> 1463158954.18888688 redistribute (354.93022s) started
T02 << 1463158955.09056497 redistribute (355.83190s) stopped
T02 >> 1463158955.09061003 libvdwxc nonlocal (2469.23513s) started
T02 << 1463158973.49255300 libvdwxc nonlocal (2487.63707s) stopped
T02 >> 1463158973.49264002 redistribute (355.83193s) started
T02 << 1463158975.30503511 redistribute (357.64432s) stopped
T02 << 1463158975.30661798 van der Waals (3599.85108s) stopped
T02 << 1463158975.74713206 XC 3D grid (3720.78823s) stopped
T02 >> 1463158975.74717808 Poisson (1337.49638s) started
T02 << 1463158985.87309504 Poisson (1347.62230s) stopped
T02 >> 1463158985.87318301 Hartree integrate/restrict (51.09563s) started
T02 << 1463158985.91651607 Hartree integrate/restrict (51.13896s) stopped
T02 >> 1463158985.91656804 Hartree integrate/restrict (51.13900s) started
T02 << 1463158986.26858592 Hartree integrate/restrict (51.49102s) stopped
T02 >> 1463158986.26868200 Atomic (1504.97651s) started
T02 >> 1463158986.27374601 XC Correction (0.00522s) started
T02 << 1463158986.27377295 XC Correction (0.00525s) stopped
T02 << 1463158998.93212700 Atomic (1517.63996s) stopped
T02 >> 1463158998.93239307 Communicate (1228.96380s) started
T02 << 1463159012.95415211 Communicate (1242.98556s) stopped
T02 << 1463159012.95419598 Hamiltonian (7883.85565s) stopped
T02 << 1463159012.95421004 LCAO WFS Initialize (9816.53301s) stopped
T02 << 1463159012.96739197 Initialization (19760.29767s) stopped
T02 >> 1463159012.99796605 SCF-cycle (88209.77694s) started
T02 >> 1463159012.99803305 LCAO eigensolver (47407.21584s) started
T02 >> 1463159012.99804592 Potential matrix (988.83376s) started
T02 << 1463159014.42231011 Potential matrix (990.25802s) stopped
T02 >> 1463159014.42240000 DistributedAtomicCorrection (551.13920s) started
T02 << 1463159015.24690199 DistributedAtomicCorrection (551.96370s) stopped
T02 >> 1463159015.24704909 Distribute overlap matrix (4987.30975s) started
T02 >> 1463159015.24707508 blocked summation (3995.59727s) started
T02 << 1463159022.35081601 blocked summation (4002.70102s) stopped
T02 >> 1463159022.35983706 Scalapack redistribute (985.08353s) started
T02 << 1463159022.80761099 Scalapack redistribute (985.53130s) stopped
T02 << 1463159022.80770111 Distribute overlap matrix (4994.87040s) stopped
T02 >> 1463159022.81248212 Blacs Orbital Layouts (38943.21125s) started
T02 >> 1463159022.82111311 General diagonalize (38724.84221s) started
T02 << 1463159081.30842090 General diagonalize (38783.32952s) stopped
T02 >> 1463159081.30847406 Redistribute coefs (3.39599s) started
T02 << 1463159081.31375909 Redistribute coefs (3.40128s) stopped
T02 >> 1463159081.31382799 Send coefs to domains (209.05237s) started
T02 << 1463159081.58446789 Send coefs to domains (209.32301s) stopped
T02 << 1463159081.58487105 Blacs Orbital Layouts (39001.98364s) stopped
T02 >> 1463159081.58490205 Calculate projections (1933.38150s) started
T02 << 1463159084.41024804 Calculate projections (1936.20685s) stopped
T02 << 1463159084.41062903 LCAO eigensolver (47478.62844s) stopped
T02 >> 1463159085.55231404 Density (10531.06963s) started
T02 >> 1463159085.55232906 Pseudo density (8698.69852s) started
T02 >> 1463159085.55512810 Calculate density matrix (7944.88545s) started
T02 << 1463159099.84179592 Calculate density matrix (7959.17212s) stopped
T02 >> 1463159099.84186411 Construct density (742.59676s) started
T02 << 1463159101.17132592 Construct density (743.92622s) stopped
T02 >> 1463159101.18791103 Symmetrize density (0.04586s) started
T02 << 1463159101.18798304 Symmetrize density (0.04593s) stopped
T02 << 1463159101.19029999 Pseudo density (8714.33649s) stopped
T02 >> 1463159101.19037104 Atomic density matrices (1604.53872s) started
T02 << 1463159104.15000796 Atomic density matrices (1607.49836s) stopped
T02 >> 1463159104.15006304 Multipole moments (7.61793s) started
T02 << 1463159104.16693711 Multipole moments (7.63480s) stopped
T02 >> 1463159104.16696405 Normalize (3.53561s) started
T02 << 1463159104.17310596 Normalize (3.54175s) stopped
T02 >> 1463159104.17315292 Mix (216.63174s) started
T02 << 1463159104.58762288 Mix (217.04621s) stopped
T02 << 1463159104.58768892 Density (10550.10500s) stopped
T02 >> 1463159104.58771896 Hamiltonian (29428.00492s) started
T02 >> 1463159104.58773494 vbar (13.37838s) started
T02 << 1463159104.60711002 vbar (13.39776s) stopped
T02 >> 1463159104.60719395 XC 3D grid (15423.99716s) started
T02 >> 1463159105.05386400 van der Waals (14923.29952s) started
T02 >> 1463159105.16088104 semilocal (3001.60255s) started
T02 << 1463159110.47034097 semilocal (3006.91201s) stopped
T02 >> 1463159110.54388189 redistribute (1522.02400s) started
T02 << 1463159111.62920594 redistribute (1523.10932s) stopped
T02 >> 1463159111.62937593 libvdwxc nonlocal (10301.42372s) started
T02 << 1463159130.31940889 libvdwxc nonlocal (10320.11375s) stopped
T02 >> 1463159130.31948400 redistribute (1523.10936s) started
T02 << 1463159131.89437795 redistribute (1524.68425s) stopped
T02 << 1463159131.89680600 van der Waals (14950.14247s) stopped
T02 << 1463159132.31055403 XC 3D grid (15451.70052s) stopped
T02 >> 1463159132.31060600 Poisson (2753.06818s) started
T02 << 1463159136.70351005 Poisson (2757.46109s) stopped
T02 >> 1463159136.70358801 Hartree integrate/restrict (212.29490s) started
T02 << 1463159136.74510789 Hartree integrate/restrict (212.33642s) stopped
T02 >> 1463159136.74516797 Hartree integrate/restrict (212.33646s) started
T02 << 1463159137.08662510 Hartree integrate/restrict (212.67792s) stopped
T02 >> 1463159137.08671594 Atomic (5997.53367s) started
T02 >> 1463159137.09057593 XC Correction (0.02066s) started
T02 << 1463159137.09060693 XC Correction (0.02069s) stopped
T02 << 1463159149.75676489 Atomic (6010.20372s) stopped
T02 >> 1463159149.75694108 Communicate (5027.56718s) started
T02 << 1463159163.53017998 Communicate (5041.34042s) stopped
T02 << 1463159163.53021908 Hamiltonian (29486.94742s) stopped
T02 >> 1463159163.53024602 LCAO eigensolver (47478.62846s) started
T02 >> 1463159163.53026009 Potential matrix (990.25807s) started
T02 << 1463159164.95601106 Potential matrix (991.68383s) stopped
T02 >> 1463159164.95611501 DistributedAtomicCorrection (551.96375s) started
T02 << 1463159165.77308297 DistributedAtomicCorrection (552.78072s) stopped
T02 >> 1463159165.77323008 Distribute overlap matrix (4994.87045s) started
T02 >> 1463159165.77325606 blocked summation (4002.70106s) started
T02 << 1463159172.86552310 blocked summation (4009.79332s) stopped
T02 >> 1463159172.87502003 Scalapack redistribute (985.53137s) started
T02 << 1463159173.34502506 Scalapack redistribute (986.00137s) stopped
T02 << 1463159173.34514594 Distribute overlap matrix (5002.44236s) stopped
T02 >> 1463159173.34972191 Blacs Orbital Layouts (39001.98366s) started
T02 >> 1463159173.35830498 General diagonalize (38783.32956s) started
T02 << 1463159231.69494295 General diagonalize (38841.66620s) stopped
T02 >> 1463159231.69499803 Redistribute coefs (3.40133s) started
T02 << 1463159231.70053005 Redistribute coefs (3.40686s) stopped
T02 >> 1463159231.70058703 Send coefs to domains (209.32306s) started
T02 << 1463159231.81998110 Send coefs to domains (209.44245s) stopped
T02 << 1463159231.82033801 Blacs Orbital Layouts (39060.45428s) stopped
T02 >> 1463159231.82038307 Calculate projections (1936.20691s) started
T02 << 1463159234.64461803 Calculate projections (1939.03115s) stopped
T02 << 1463159234.64498210 LCAO eigensolver (47549.74319s) stopped
T02 >> 1463159235.78783894 Density (10550.10502s) started
T02 >> 1463159235.78785610 Pseudo density (8714.33655s) started
T02 >> 1463159235.79059505 Calculate density matrix (7959.17216s) started
T02 << 1463159250.32685900 Calculate density matrix (7973.70843s) stopped
T02 >> 1463159250.32692504 Construct density (743.92628s) started
T02 << 1463159251.65212488 Construct density (745.25148s) stopped
T02 >> 1463159251.66861510 Symmetrize density (0.04595s) started
T02 << 1463159251.66868711 Symmetrize density (0.04602s) stopped
T02 << 1463159251.67099595 Pseudo density (8730.21969s) stopped
T02 >> 1463159251.67106390 Atomic density matrices (1607.49839s) started
T02 << 1463159254.58779001 Atomic density matrices (1610.41511s) stopped
T02 >> 1463159254.58784604 Multipole moments (7.63482s) started
T02 << 1463159254.60424995 Multipole moments (7.65123s) stopped
T02 >> 1463159254.60427499 Normalize (3.54178s) started
T02 << 1463159254.61038208 Normalize (3.54789s) stopped
T02 >> 1463159254.61042809 Mix (217.04627s) started
T02 << 1463159254.98127508 Mix (217.41712s) stopped
T02 << 1463159254.98134089 Density (10569.29852s) stopped
T02 >> 1463159254.98136997 Hamiltonian (29486.94743s) started
T02 >> 1463159254.98138595 vbar (13.39779s) started
T02 << 1463159255.00649190 vbar (13.42290s) stopped
T02 >> 1463159255.00665998 XC 3D grid (15451.70056s) started
T02 >> 1463159255.45527697 van der Waals (14950.14254s) started
T02 >> 1463159255.56164789 semilocal (3006.91212s) started
T02 << 1463159261.01985312 semilocal (3012.37032s) stopped
T02 >> 1463159261.08656907 redistribute (1524.68439s) started
T02 << 1463159262.05219007 redistribute (1525.65001s) stopped
T02 >> 1463159262.05231190 libvdwxc nonlocal (10320.11381s) started
T02 << 1463159280.33881807 libvdwxc nonlocal (10338.40031s) stopped
T02 >> 1463159280.33889008 redistribute (1525.65004s) started
T02 << 1463159282.18556595 redistribute (1527.49672s) stopped
T02 << 1463159282.18751001 van der Waals (14976.87477s) stopped
T02 << 1463159282.59949589 XC 3D grid (15479.29339s) stopped
T02 >> 1463159282.59953690 Poisson (2757.46114s) started
T02 << 1463159286.96345496 Poisson (2761.82506s) stopped
T02 >> 1463159286.96350503 Hartree integrate/restrict (212.67796s) started
T02 << 1463159287.00126696 Hartree integrate/restrict (212.71572s) stopped
T02 >> 1463159287.00131989 Hartree integrate/restrict (212.71575s) started
T02 << 1463159287.33077002 Hartree integrate/restrict (213.04520s) stopped
T02 >> 1463159287.33088398 Atomic (6010.20375s) started
T02 >> 1463159287.33391809 XC Correction (0.02070s) started
T02 << 1463159287.33393908 XC Correction (0.02072s) stopped
T02 << 1463159299.99249101 Atomic (6022.86536s) stopped
T02 >> 1463159299.99262309 Communicate (5041.34044s) started
T02 << 1463159313.79216003 Communicate (5055.13998s) stopped
T02 << 1463159313.79219007 Hamiltonian (29545.75825s) stopped
T02 >> 1463159313.79221106 LCAO eigensolver (47549.74321s) started
T02 >> 1463159313.79224205 Potential matrix (991.68389s) started
T02 << 1463159315.22298598 Potential matrix (993.11463s) stopped
T02 >> 1463159315.22305489 DistributedAtomicCorrection (552.78076s) started
T02 << 1463159316.01958489 DistributedAtomicCorrection (553.57729s) stopped
T02 >> 1463159316.01967502 Distribute overlap matrix (5002.44237s) started
T02 >> 1463159316.01969790 blocked summation (4009.79336s) started
T02 << 1463159323.23731208 blocked summation (4017.01098s) stopped
T02 >> 1463159323.24711299 Scalapack redistribute (986.00144s) started
T02 << 1463159323.54649401 Scalapack redistribute (986.30082s) stopped
T02 << 1463159323.54658198 Distribute overlap matrix (5009.96928s) stopped
T02 >> 1463159323.55058289 Blacs Orbital Layouts (39060.45430s) started
T02 >> 1463159323.55881190 General diagonalize (38841.66624s) started
T02 << 1463159377.72231388 General diagonalize (38895.82974s) stopped
T02 >> 1463159377.72236991 Redistribute coefs (3.40691s) started
T02 << 1463159377.72791600 Redistribute coefs (3.41246s) stopped
T02 >> 1463159377.72796512 Send coefs to domains (209.44250s) started
T02 << 1463159377.85555792 Send coefs to domains (209.57009s) stopped
T02 << 1463159377.85601902 Blacs Orbital Layouts (39114.75973s) stopped
T02 >> 1463159377.85606098 Calculate projections (1939.03121s) started
T02 << 1463159380.68018508 Calculate projections (1941.85534s) stopped
T02 << 1463159380.68060088 LCAO eigensolver (47616.63160s) stopped
T02 >> 1463159381.82393408 Density (10569.29854s) started
T02 >> 1463159381.82395101 Pseudo density (8730.21975s) started
T02 >> 1463159381.82674193 Calculate density matrix (7973.70847s) started
T02 << 1463159396.23770905 Calculate density matrix (7988.11944s) stopped
T02 >> 1463159396.23777509 Construct density (745.25154s) started
T02 << 1463159397.56573200 Construct density (746.57950s) stopped
T02 >> 1463159397.58252501 Symmetrize density (0.04604s) started
T02 << 1463159397.58259392 Symmetrize density (0.04611s) stopped
T02 << 1463159397.58489299 Pseudo density (8745.98069s) stopped
T02 >> 1463159397.58496189 Atomic density matrices (1610.41514s) started
T02 << 1463159400.51139212 Atomic density matrices (1613.34157s) stopped
T02 >> 1463159400.51145005 Multipole moments (7.65124s) started
T02 << 1463159400.52784395 Multipole moments (7.66764s) stopped
T02 >> 1463159400.52786899 Normalize (3.54792s) started
T02 << 1463159400.53428006 Normalize (3.55433s) stopped
T02 >> 1463159400.53432989 Mix (217.41718s) started
T02 << 1463159400.90112090 Mix (217.78397s) stopped
T02 << 1463159400.90119696 Density (10588.37580s) stopped
T02 >> 1463159400.90123105 Hamiltonian (29545.75827s) started
T02 >> 1463159400.90124798 vbar (13.42300s) started
T02 << 1463159400.92739105 vbar (13.44914s) stopped
T02 >> 1463159400.92758393 XC 3D grid (15479.29343s) started
T02 >> 1463159401.38835096 van der Waals (14976.87487s) started
T02 >> 1463159401.49720907 semilocal (3012.37038s) started
T02 << 1463159406.87293410 semilocal (3017.74610s) stopped
T02 >> 1463159406.94120789 redistribute (1527.49681s) started
T02 << 1463159407.95005798 redistribute (1528.50566s) stopped
T02 >> 1463159407.95022893 libvdwxc nonlocal (10338.40036s) started
T02 << 1463159426.62037992 libvdwxc nonlocal (10357.07051s) stopped
T02 >> 1463159426.62043905 redistribute (1528.50570s) started
T02 << 1463159428.22548509 redistribute (1530.11074s) stopped
T02 << 1463159428.22694612 van der Waals (15003.71346s) stopped
T02 << 1463159428.63248706 XC 3D grid (15506.99833s) stopped
T02 >> 1463159428.63254499 Poisson (2761.82510s) started
T02 << 1463159433.01165509 Poisson (2766.20421s) stopped
T02 >> 1463159433.01173091 Hartree integrate/restrict (213.04526s) started
T02 << 1463159433.05213809 Hartree integrate/restrict (213.08567s) stopped
T02 >> 1463159433.05218601 Hartree integrate/restrict (213.08570s) started
T02 << 1463159433.38696909 Hartree integrate/restrict (213.42048s) stopped
T02 >> 1463159433.38705802 Atomic (6022.86539s) started
T02 >> 1463159433.39045191 XC Correction (0.02074s) started
T02 << 1463159433.39047909 XC Correction (0.02076s) stopped
T02 << 1463159446.01715302 Atomic (6035.49548s) stopped
T02 >> 1463159446.01730609 Communicate (5055.14000s) started
T02 << 1463159459.98613310 Communicate (5069.10883s) stopped
T02 << 1463159459.98617601 Hamiltonian (29604.84321s) stopped
T02 >> 1463159459.98620510 LCAO eigensolver (47616.63162s) started
T02 >> 1463159459.98621798 Potential matrix (993.11467s) started
T02 << 1463159461.40880203 Potential matrix (994.53725s) stopped
T02 >> 1463159461.40889001 DistributedAtomicCorrection (553.57733s) started
T02 << 1463159462.22526407 DistributedAtomicCorrection (554.39370s) stopped
T02 >> 1463159462.22540903 Distribute overlap matrix (5009.96929s) started
T02 >> 1463159462.22543406 blocked summation (4017.01101s) started
T02 << 1463159469.42285895 blocked summation (4024.20843s) stopped
T02 >> 1463159469.43374300 Scalapack redistribute (986.30088s) started
T02 << 1463159469.72554111 Scalapack redistribute (986.59267s) stopped
T02 << 1463159469.72564697 Distribute overlap matrix (5017.46953s) stopped
T02 >> 1463159469.72987604 Blacs Orbital Layouts (39114.75976s) started
T02 >> 1463159469.73825908 General diagonalize (38895.82979s) started
T02 << 1463159527.68699694 General diagonalize (38953.77853s) stopped
T02 >> 1463159527.68704891 Redistribute coefs (3.41249s) started
T02 << 1463159527.69248199 Redistribute coefs (3.41793s) stopped
T02 >> 1463159527.69253111 Send coefs to domains (209.57014s) started
T02 << 1463159528.11302304 Send coefs to domains (209.99063s) stopped
T02 << 1463159528.11341906 Blacs Orbital Layouts (39173.14330s) stopped
T02 >> 1463159528.11346412 Calculate projections (1941.85540s) started
T02 << 1463159530.93702793 Calculate projections (1944.67896s) stopped
T02 << 1463159530.93740201 LCAO eigensolver (47687.58282s) stopped
T02 >> 1463159532.07722497 Density (10588.37581s) started
T02 >> 1463159532.07724094 Pseudo density (8745.98074s) started
T02 >> 1463159532.08063006 Calculate density matrix (7988.11948s) started
T02 << 1463159546.38336897 Calculate density matrix (8002.42222s) stopped
T02 >> 1463159546.38345003 Construct density (746.57956s) started
T02 << 1463159547.71371293 Construct density (747.90982s) stopped
T02 >> 1463159547.73093009 Symmetrize density (0.04613s) started
T02 << 1463159547.73099995 Symmetrize density (0.04620s) stopped
T02 << 1463159547.73328900 Pseudo density (8761.63679s) stopped
T02 >> 1463159547.73335910 Atomic density matrices (1613.34160s) started
T02 << 1463159550.64823198 Atomic density matrices (1616.25648s) stopped
T02 >> 1463159550.64828897 Multipole moments (7.66765s) started
T02 << 1463159550.66442490 Multipole moments (7.68379s) stopped
T02 >> 1463159550.66444993 Normalize (3.55437s) started
T02 << 1463159550.67179489 Normalize (3.56171s) stopped
T02 >> 1463159550.67184997 Mix (217.78405s) started
T02 << 1463159551.07666898 Mix (218.18886s) stopped
T02 << 1463159551.07674599 Density (10607.37533s) stopped
T02 >> 1463159551.07678103 Hamiltonian (29604.84323s) started
T02 >> 1463159551.07679892 vbar (13.44925s) started
T02 << 1463159551.10859203 vbar (13.48104s) stopped
T02 >> 1463159551.10880899 XC 3D grid (15506.99838s) started
T02 >> 1463159551.69379807 van der Waals (15003.71356s) started
T02 >> 1463159551.79987097 semilocal (3017.74620s) started
T02 << 1463159557.13451910 semilocal (3023.08085s) stopped
T02 >> 1463159557.20333910 redistribute (1530.11082s) started
T02 << 1463159558.22491193 redistribute (1531.13240s) stopped
T02 >> 1463159558.22508311 libvdwxc nonlocal (10357.07055s) started
T02 << 1463159577.30771995 libvdwxc nonlocal (10376.15319s) stopped
T02 >> 1463159577.30779696 redistribute (1531.13244s) started
T02 << 1463159578.88485789 redistribute (1532.70950s) stopped
T02 << 1463159578.88685703 van der Waals (15030.90662s) stopped
T02 << 1463159579.29528809 XC 3D grid (15535.18486s) stopped
T02 >> 1463159579.29534101 Poisson (2766.20427s) started
T02 << 1463159583.72896194 Poisson (2770.63789s) stopped
T02 >> 1463159583.72907209 Hartree integrate/restrict (213.42052s) started
T02 << 1463159583.77722096 Hartree integrate/restrict (213.46867s) stopped
T02 >> 1463159583.77735901 Hartree integrate/restrict (213.46878s) started
T02 << 1463159584.11633706 Hartree integrate/restrict (213.80776s) stopped
T02 >> 1463159584.11642289 Atomic (6035.49551s) started
T02 >> 1463159584.11979294 XC Correction (0.02078s) started
T02 << 1463159584.11982203 XC Correction (0.02081s) stopped
T02 << 1463159596.41989589 Atomic (6047.79898s) stopped
T02 >> 1463159596.42004490 Communicate (5069.10886s) started
T02 << 1463159609.91863489 Communicate (5082.60745s) stopped
T02 << 1463159609.91866899 Hamiltonian (29663.68511s) stopped
T02 >> 1463159609.91869497 LCAO eigensolver (47687.58284s) started
T02 >> 1463159609.91870809 Potential matrix (994.53730s) started
T02 << 1463159611.32991409 Potential matrix (995.94851s) stopped
T02 >> 1463159611.33000112 DistributedAtomicCorrection (554.39375s) started
T02 << 1463159612.14955711 DistributedAtomicCorrection (555.21331s) stopped
T02 >> 1463159612.14969492 Distribute overlap matrix (5017.46955s) started
T02 >> 1463159612.14972210 blocked summation (4024.20847s) started
T02 << 1463159619.26482797 blocked summation (4031.32358s) stopped
T02 >> 1463159619.27424908 Scalapack redistribute (986.59273s) started
T02 << 1463159619.69501400 Scalapack redistribute (987.01350s) stopped
T02 << 1463159619.69510603 Distribute overlap matrix (5025.01496s) stopped
T02 >> 1463159619.69934702 Blacs Orbital Layouts (39173.14332s) started
T02 >> 1463159619.70771503 General diagonalize (38953.77857s) started
T02 << 1463159678.27493095 General diagonalize (39012.34579s) stopped
T02 >> 1463159678.27498507 Redistribute coefs (3.41796s) started
T02 << 1463159678.28072095 Redistribute coefs (3.42370s) stopped
T02 >> 1463159678.28077507 Send coefs to domains (209.99068s) started
T02 << 1463159678.41073108 Send coefs to domains (210.12064s) stopped
T02 << 1463159678.41111398 Blacs Orbital Layouts (39231.85509s) stopped
T02 >> 1463159678.41116405 Calculate projections (1944.67903s) started
T02 << 1463159681.23529792 Calculate projections (1947.50316s) stopped
T02 << 1463159681.23566294 LCAO eigensolver (47758.89981s) stopped
T02 << 1463159682.37824011 SCF-cycle (88879.15722s) stopped
T02 >> 1463159687.23362803 Force calculation (11561.05428s) started
T02 >> 1463159687.23366809 LCAO forces (9310.40685s) started
T02 >> 1463159687.23401809 Initial (0.00302s) started
T02 << 1463159687.23402905 Initial (0.00303s) stopped
T02 >> 1463159687.24139690 Get density matrix (4964.05598s) started
T02 << 1463159697.46223903 Get density matrix (4974.27682s) stopped
T02 >> 1463159697.46230412 Potential (1292.45873s) started
T02 << 1463159707.12592292 Potential (1302.12235s) stopped
T02 >> 1463159707.12598109 Get density matrix (4974.27687s) started
T02 << 1463159735.18889809 Get density matrix (5002.33979s) stopped
T02 >> 1463159735.18898511 Prepare TCI loop (373.09795s) started
T02 >> 1463159735.18958497 Get neighbors (290.49284s) started
T02 << 1463159737.27207303 Get neighbors (292.57533s) stopped
T02 >> 1463159737.27300501 broadcast dH (82.44746s) started
T02 << 1463159738.27576995 broadcast dH (83.45023s) stopped
T02 << 1463159738.27581501 Prepare TCI loop (376.18478s) stopped
T02 >> 1463159738.27583408 Not so complicated loop (859.92468s) started
T02 << 1463159744.67258096 Not so complicated loop (866.32143s) stopped
T02 >> 1463159744.79937100 Complicated loop (1800.18585s) started
T02 << 1463159758.15997696 Complicated loop (1813.54645s) stopped
T02 >> 1463159758.17685294 Wait for sum (0.01459s) started
T02 << 1463159758.17695308 Wait for sum (0.01469s) stopped
T02 << 1463159758.17697001 LCAO forces (9381.35015s) stopped
T02 << 1463159775.69624710 Force calculation (11649.51690s) stopped
T02 >> 1463159775.71484303 Initialization (19760.29769s) started
T02 << 1463159775.71502304 Initialization (19760.29787s) stopped
T02 >> 1463159775.71526408 Initialization (19760.29789s) started
T02 << 1463159775.71539998 Initialization (19760.29802s) stopped
T02 >> 1463159775.71553206 Initialization (19760.29804s) started
T02 << 1463159775.71566892 Initialization (19760.29818s) stopped
T02 >> 1463159796.06834102 Initialization (19760.29819s) started
T02 >> 1463159796.09744811 Basic WFS set positions (19.84980s) started
T02 >> 1463159796.09747195 Redistribute (0.05324s) started
T02 << 1463159796.09760404 Redistribute (0.05337s) stopped
T02 << 1463159796.28060102 Basic WFS set positions (20.03295s) stopped
T02 >> 1463159796.28067398 Basis functions set positions (307.28852s) started
T02 << 1463159798.70476007 Basis functions set positions (309.71260s) stopped
T02 >> 1463159798.70880103 TCI: Calculate S, T, P (2901.98590s) started
T02 << 1463159822.00674295 TCI: Calculate S, T, P (2925.28384s) stopped
T02 >> 1463159822.00685811 blocked summation (5742.85320s) started
T02 << 1463159874.44075894 blocked summation (5795.28710s) stopped
T02 >> 1463159874.45033789 Scalapack redistribute (700.99007s) started
T02 << 1463159883.48960400 Scalapack redistribute (710.02933s) stopped
T02 >> 1463159883.49050498 blocked summation (5795.28713s) started
T02 << 1463159884.55169511 blocked summation (5796.34832s) stopped
T02 >> 1463159884.56030202 Scalapack redistribute (710.02940s) started
T02 << 1463159884.83927703 Scalapack redistribute (710.30837s) stopped
T02 >> 1463159884.84132004 Redistribute (0.20027s) started
T02 << 1463159884.84210205 Redistribute (0.20105s) stopped
T02 >> 1463159886.79306698 Redistribute (0.20107s) started
T02 << 1463159886.79383993 Redistribute (0.20184s) stopped
T02 >> 1463159886.80728507 LCAO WFS Initialize (9816.53302s) started
T02 >> 1463159886.80734992 Density initialize from wavefunctions (1931.65507s) started
T02 >> 1463159886.81223607 Calculate density matrix (1325.10400s) started
T02 << 1463159896.78361392 Calculate density matrix (1335.07537s) stopped
T02 >> 1463159896.78370905 Construct density (177.67007s) started
T02 << 1463159898.10541105 Construct density (178.99178s) stopped
T02 >> 1463159898.11966801 Symmetrize density (0.01087s) started
T02 << 1463159898.11972594 Symmetrize density (0.01093s) stopped
T02 << 1463159901.27918506 Density initialize from wavefunctions (1946.12690s) stopped
T02 >> 1463159901.27944803 Hamiltonian (7883.85567s) started
T02 >> 1463159901.27946591 vbar (3.25399s) started
T02 << 1463159901.29843211 vbar (3.27295s) stopped
T02 >> 1463159901.29851699 XC 3D grid (3720.78827s) started
T02 >> 1463159901.78870606 van der Waals (3599.85115s) started
T02 >> 1463159901.89334702 semilocal (730.88389s) started
T02 << 1463159907.33385611 semilocal (736.32440s) stopped
T02 >> 1463159907.40054989 redistribute (357.64440s) started
T02 << 1463159908.34526110 redistribute (358.58911s) stopped
T02 >> 1463159908.34530807 libvdwxc nonlocal (2487.63714s) started
T02 << 1463159926.84628510 libvdwxc nonlocal (2506.13812s) stopped
T02 >> 1463159926.84633708 redistribute (358.58914s) started
T02 << 1463159928.75848007 redistribute (360.50129s) stopped
T02 << 1463159928.76020193 van der Waals (3626.82264s) stopped
T02 << 1463159929.17126393 XC 3D grid (3748.66102s) stopped
T02 >> 1463159929.17130399 Poisson (1347.62236s) started
T02 << 1463159938.68769503 Poisson (1357.13875s) stopped
T02 >> 1463159938.68774891 Hartree integrate/restrict (51.49106s) started
T02 << 1463159938.72552490 Hartree integrate/restrict (51.52883s) stopped
T02 >> 1463159938.72560096 Hartree integrate/restrict (51.52888s) started
T02 << 1463159939.10524392 Hartree integrate/restrict (51.90852s) stopped
T02 >> 1463159939.10532188 Atomic (1517.63999s) started
T02 >> 1463159939.10910010 XC Correction (0.00527s) started
T02 << 1463159939.10912609 XC Correction (0.00529s) stopped
T02 << 1463159951.87640500 Atomic (1530.41107s) stopped
T02 >> 1463159951.87659693 Communicate (1242.98559s) started
T02 << 1463159966.25176001 Communicate (1257.36075s) stopped
T02 << 1463159966.25179005 Hamiltonian (7948.82801s) stopped
T02 << 1463159966.25180292 LCAO WFS Initialize (9895.97754s) stopped
T02 << 1463159966.26400304 Initialization (19930.49386s) stopped
T02 >> 1463159966.29195809 SCF-cycle (88879.15724s) started
T02 >> 1463159966.29201603 LCAO eigensolver (47758.89983s) started
T02 >> 1463159966.29202890 Potential matrix (995.94856s) started
T02 << 1463159967.71124601 Potential matrix (997.36777s) stopped
T02 >> 1463159967.71131706 DistributedAtomicCorrection (555.21335s) started
T02 << 1463159968.48463798 DistributedAtomicCorrection (555.98667s) stopped
T02 >> 1463159968.48474503 Distribute overlap matrix (5025.01497s) started
T02 >> 1463159968.48476791 blocked summation (4031.32362s) started
T02 << 1463159976.14734912 blocked summation (4038.98620s) stopped
T02 >> 1463159976.15685296 Scalapack redistribute (987.01355s) started
T02 << 1463159976.44733095 Scalapack redistribute (987.30403s) stopped
T02 << 1463159976.44740891 Distribute overlap matrix (5032.97763s) stopped
T02 >> 1463159976.45159197 Blacs Orbital Layouts (39231.85511s) started
T02 >> 1463159976.45984101 General diagonalize (39012.34583s) started
T02 << 1463160034.25546789 General diagonalize (39070.14146s) stopped
T02 >> 1463160034.25552106 Redistribute coefs (3.42374s) started
T02 << 1463160034.26103806 Redistribute coefs (3.42926s) stopped
T02 >> 1463160034.26108289 Send coefs to domains (210.12069s) started
T02 << 1463160034.49650502 Send coefs to domains (210.35611s) stopped
T02 << 1463160034.49699903 Blacs Orbital Layouts (39289.90051s) stopped
T02 >> 1463160034.49703503 Calculate projections (1947.50322s) started
T02 << 1463160037.32236004 Calculate projections (1950.32855s) stopped
T02 << 1463160037.32282591 LCAO eigensolver (47829.93064s) stopped
T02 >> 1463160038.44006109 Density (10607.37535s) started
T02 >> 1463160038.44007707 Pseudo density (8761.63685s) started
T02 >> 1463160038.44344807 Calculate density matrix (8002.42227s) started
T02 << 1463160053.23892093 Calculate density matrix (8017.21775s) stopped
T02 >> 1463160053.23899198 Construct density (747.90988s) started
T02 << 1463160054.56857491 Construct density (749.23946s) stopped
T02 >> 1463160054.58523703 Symmetrize density (0.04622s) started
T02 << 1463160054.58530498 Symmetrize density (0.04628s) stopped
T02 << 1463160054.58769011 Pseudo density (8777.78446s) stopped
T02 >> 1463160054.58775806 Atomic density matrices (1616.25651s) started
T02 << 1463160057.46007991 Atomic density matrices (1619.12883s) stopped
T02 >> 1463160057.46013594 Multipole moments (7.68381s) started
T02 << 1463160057.47818804 Multipole moments (7.70186s) stopped
T02 >> 1463160057.47821307 Normalize (3.56175s) started
T02 << 1463160057.48459911 Normalize (3.56814s) stopped
T02 >> 1463160057.48464894 Mix (218.18894s) started
T02 << 1463160057.85786510 Mix (218.56216s) stopped
T02 << 1463160057.85791993 Density (10626.79321s) stopped
T02 >> 1463160057.85795093 Hamiltonian (29663.68513s) started
T02 >> 1463160057.85796809 vbar (13.48117s) started
T02 << 1463160057.89755297 vbar (13.52076s) stopped
T02 >> 1463160057.89771509 XC 3D grid (15535.18490s) started
T02 >> 1463160058.33044791 van der Waals (15030.90668s) started
T02 >> 1463160058.43910909 semilocal (3023.08097s) started
T02 << 1463160063.88279605 semilocal (3028.52466s) stopped
T02 >> 1463160063.95101190 redistribute (1532.70956s) started
T02 << 1463160064.90229106 redistribute (1533.66083s) stopped
T02 >> 1463160064.90245795 libvdwxc nonlocal (10376.15324s) started
T02 << 1463160083.64559793 libvdwxc nonlocal (10394.89638s) stopped
T02 >> 1463160083.64570689 redistribute (1533.66087s) started
T02 << 1463160085.30154395 redistribute (1535.31671s) stopped
T02 << 1463160085.30368590 van der Waals (15057.87992s) stopped
T02 << 1463160085.71871591 XC 3D grid (15563.00590s) stopped
T02 >> 1463160085.71876597 Poisson (2770.63797s) started
T02 << 1463160090.15595007 Poisson (2775.07516s) stopped
T02 >> 1463160090.15601993 Hartree integrate/restrict (213.80780s) started
T02 << 1463160090.20188904 Hartree integrate/restrict (213.85367s) stopped
T02 >> 1463160090.20194697 Hartree integrate/restrict (213.85370s) started
T02 << 1463160090.54345703 Hartree integrate/restrict (214.19521s) stopped
T02 >> 1463160090.54355001 Atomic (6047.79901s) started
T02 >> 1463160090.54716802 XC Correction (0.02082s) started
T02 << 1463160090.54719210 XC Correction (0.02084s) stopped
T02 << 1463160103.28590703 Atomic (6060.54136s) stopped
T02 >> 1463160103.28608394 Communicate (5082.60747s) started
T02 << 1463160117.61709404 Communicate (5096.93848s) stopped
T02 << 1463160117.61713696 Hamiltonian (29723.44431s) stopped
T02 >> 1463160117.61716509 LCAO eigensolver (47829.93066s) started
T02 >> 1463160117.61717796 Potential matrix (997.36782s) started
T02 << 1463160119.03457189 Potential matrix (998.78521s) stopped
T02 >> 1463160119.03466392 DistributedAtomicCorrection (555.98671s) started
T02 << 1463160119.81608105 DistributedAtomicCorrection (556.76812s) stopped
T02 >> 1463160119.81622410 Distribute overlap matrix (5032.97765s) started
T02 >> 1463160119.81625009 blocked summation (4038.98623s) started
T02 << 1463160127.45492911 blocked summation (4046.62491s) stopped
T02 >> 1463160127.46530199 Scalapack redistribute (987.30408s) started
T02 << 1463160127.76130605 Scalapack redistribute (987.60009s) stopped
T02 << 1463160127.76141310 Distribute overlap matrix (5040.92283s) stopped
T02 >> 1463160127.76620412 Blacs Orbital Layouts (39289.90053s) started
T02 >> 1463160127.77441692 General diagonalize (39070.14150s) started
T02 << 1463160183.89509797 General diagonalize (39126.26218s) stopped
T02 >> 1463160183.89514995 Redistribute coefs (3.42930s) started
T02 << 1463160183.90032506 Redistribute coefs (3.43447s) stopped
T02 >> 1463160183.90037394 Send coefs to domains (210.35616s) started
T02 << 1463160184.23778105 Send coefs to domains (210.69356s) stopped
T02 << 1463160184.23822594 Blacs Orbital Layouts (39346.37256s) stopped
T02 >> 1463160184.23826599 Calculate projections (1950.32861s) started
T02 << 1463160187.06243896 Calculate projections (1953.15278s) stopped
T02 << 1463160187.06285906 LCAO eigensolver (47899.37635s) stopped
T02 >> 1463160188.18492508 Density (10626.79323s) started
T02 >> 1463160188.18494105 Pseudo density (8777.78452s) started
T02 >> 1463160188.18759799 Calculate density matrix (8017.21779s) started
T02 << 1463160202.45552206 Calculate density matrix (8031.48571s) stopped
T02 >> 1463160202.45558190 Construct density (749.23952s) started
T02 << 1463160203.77899408 Construct density (750.56294s) stopped
T02 >> 1463160203.79372501 Symmetrize density (0.04630s) started
T02 << 1463160203.79378009 Symmetrize density (0.04636s) stopped
T02 << 1463160203.79576397 Pseudo density (8793.39534s) stopped
T02 >> 1463160203.79581904 Atomic density matrices (1619.12886s) started
T02 << 1463160206.71831393 Atomic density matrices (1622.05135s) stopped
T02 >> 1463160206.71836495 Multipole moments (7.70188s) started
T02 << 1463160206.73574305 Multipole moments (7.71925s) stopped
T02 >> 1463160206.73576689 Normalize (3.56817s) started
T02 << 1463160206.74156499 Normalize (3.57397s) stopped
T02 >> 1463160206.74164605 Mix (218.56221s) started
T02 << 1463160207.06708407 Mix (218.88765s) stopped
T02 << 1463160207.06715202 Density (10645.67545s) stopped
T02 >> 1463160207.06717992 Hamiltonian (29723.44433s) started
T02 >> 1463160207.06719494 vbar (13.52086s) started
T02 << 1463160207.09452295 vbar (13.54818s) stopped
T02 >> 1463160207.09463000 XC 3D grid (15563.00594s) started
T02 >> 1463160207.59325910 van der Waals (15057.88002s) started
T02 >> 1463160207.69482398 semilocal (3028.52474s) started
T02 << 1463160213.08246207 semilocal (3033.91238s) stopped
T02 >> 1463160213.15794897 redistribute (1535.31680s) started
T02 << 1463160214.17858291 redistribute (1536.33743s) stopped
T02 >> 1463160214.17870498 libvdwxc nonlocal (10394.89647s) started
T02 << 1463160232.61756802 libvdwxc nonlocal (10413.33533s) stopped
T02 >> 1463160232.61764693 redistribute (1536.33747s) started
T02 << 1463160234.48368311 redistribute (1538.20350s) stopped
T02 << 1463160234.48482895 van der Waals (15084.77159s) stopped
T02 << 1463160234.90341592 XC 3D grid (15590.81472s) stopped
T02 >> 1463160234.90345907 Poisson (2775.07521s) started
T02 << 1463160239.29049206 Poisson (2779.46224s) stopped
T02 >> 1463160239.29056692 Hartree integrate/restrict (214.19526s) started
T02 << 1463160239.32562089 Hartree integrate/restrict (214.23031s) stopped
T02 >> 1463160239.32584906 Hartree integrate/restrict (214.23049s) started
T02 << 1463160239.65923810 Hartree integrate/restrict (214.56388s) stopped
T02 >> 1463160239.65935206 Atomic (6060.54139s) started
T02 >> 1463160239.66223001 XC Correction (0.02086s) started
T02 << 1463160239.66224694 XC Correction (0.02087s) stopped
T02 << 1463160252.40865588 Atomic (6073.29070s) stopped
T02 >> 1463160252.40878701 Communicate (5096.93851s) started
T02 << 1463160266.91335011 Communicate (5111.44307s) stopped
T02 << 1463160266.91338706 Hamiltonian (29783.29053s) stopped
T02 >> 1463160266.91341090 LCAO eigensolver (47899.37637s) started
T02 >> 1463160266.91342402 Potential matrix (998.78526s) started
T02 << 1463160268.33147311 Potential matrix (1000.20331s) stopped
T02 >> 1463160268.33154202 DistributedAtomicCorrection (556.76817s) started
T02 << 1463160269.11990404 DistributedAtomicCorrection (557.55653s) stopped
T02 >> 1463160269.12001896 Distribute overlap matrix (5040.92285s) started
T02 >> 1463160269.12004209 blocked summation (4046.62495s) started
T02 << 1463160276.61949396 blocked summation (4054.12440s) stopped
T02 >> 1463160276.62866092 Scalapack redistribute (987.60015s) started
T02 << 1463160276.92522907 Scalapack redistribute (987.89672s) stopped
T02 << 1463160276.92530298 Distribute overlap matrix (5048.72813s) stopped
T02 >> 1463160276.93050003 Blacs Orbital Layouts (39346.37257s) started
T02 >> 1463160276.93893409 General diagonalize (39126.26222s) started
T02 << 1463160331.14405298 General diagonalize (39180.46734s) stopped
T02 >> 1463160331.14410496 Redistribute coefs (3.43451s) started
T02 << 1463160331.14952993 Redistribute coefs (3.43993s) stopped
T02 >> 1463160331.14958096 Send coefs to domains (210.69361s) started
T02 << 1463160331.37571812 Send coefs to domains (210.91975s) stopped
T02 << 1463160331.37625599 Blacs Orbital Layouts (39400.81833s) stopped
T02 >> 1463160331.37630391 Calculate projections (1953.15283s) started
T02 << 1463160334.20075107 Calculate projections (1955.97727s) stopped
T02 << 1463160334.20099211 LCAO eigensolver (47966.66395s) stopped
T02 >> 1463160335.31719398 Density (10645.67547s) started
T02 >> 1463160335.31721210 Pseudo density (8793.39538s) started
T02 >> 1463160335.32029390 Calculate density matrix (8031.48575s) started
T02 << 1463160349.62043905 Calculate density matrix (8045.78590s) stopped
T02 >> 1463160349.62054491 Construct density (750.56298s) started
T02 << 1463160350.95265603 Construct density (751.89510s) stopped
T02 >> 1463160350.96921611 Symmetrize density (0.04638s) started
T02 << 1463160350.96928406 Symmetrize density (0.04645s) stopped
T02 << 1463160350.97161007 Pseudo density (8809.04978s) stopped
T02 >> 1463160350.97168112 Atomic density matrices (1622.05138s) started
T02 << 1463160353.84000301 Atomic density matrices (1624.91970s) stopped
T02 >> 1463160353.84006000 Multipole moments (7.71927s) started
T02 << 1463160353.85728312 Multipole moments (7.73649s) stopped
T02 >> 1463160353.85730791 Normalize (3.57403s) started
T02 << 1463160353.86477804 Normalize (3.58150s) stopped
T02 >> 1463160353.86482906 Mix (218.88771s) started
T02 << 1463160354.24588609 Mix (219.26877s) stopped
T02 << 1463160354.24592996 Density (10664.60420s) stopped
T02 >> 1463160354.24596190 Hamiltonian (29783.29054s) started
T02 >> 1463160354.24598002 vbar (13.54825s) started
T02 << 1463160354.26691389 vbar (13.56918s) stopped
T02 >> 1463160354.26697707 XC 3D grid (15590.81475s) started
T02 >> 1463160354.77923012 van der Waals (15084.77163s) started
T02 >> 1463160354.88589811 semilocal (3033.91252s) started
T02 << 1463160360.34849000 semilocal (3039.37511s) stopped
T02 >> 1463160360.41840911 redistribute (1538.20356s) started
T02 << 1463160361.33780098 redistribute (1539.12295s) stopped
T02 >> 1463160361.33796501 libvdwxc nonlocal (10413.33537s) started
T02 << 1463160379.88423204 libvdwxc nonlocal (10431.88164s) stopped
T02 >> 1463160379.88430190 redistribute (1539.12299s) started
T02 << 1463160381.44176197 redistribute (1540.68045s) stopped
T02 << 1463160381.44290209 van der Waals (15111.43530s) stopped
T02 << 1463160381.88199306 XC 3D grid (15618.42977s) stopped
T02 >> 1463160381.88204598 Poisson (2779.46230s) started
T02 << 1463160386.24477506 Poisson (2783.82502s) stopped
T02 >> 1463160386.24486303 Hartree integrate/restrict (214.56393s) started
T02 << 1463160386.28601694 Hartree integrate/restrict (214.60509s) stopped
T02 >> 1463160386.28606510 Hartree integrate/restrict (214.60512s) started
T02 << 1463160386.63277411 Hartree integrate/restrict (214.95183s) stopped
T02 >> 1463160386.63285899 Atomic (6073.29072s) started
T02 >> 1463160386.63646412 XC Correction (0.02089s) started
T02 << 1463160386.63649702 XC Correction (0.02092s) stopped
T02 << 1463160399.32152009 Atomic (6085.97938s) stopped
T02 >> 1463160399.32168198 Communicate (5111.44309s) started
T02 << 1463160413.77552700 Communicate (5125.89694s) stopped
T02 << 1463160413.77556992 Hamiltonian (29842.82015s) stopped
T02 >> 1463160413.77559805 LCAO eigensolver (47966.66397s) started
T02 >> 1463160413.77561092 Potential matrix (1000.20335s) started
T02 << 1463160415.19540000 Potential matrix (1001.62314s) stopped
T02 >> 1463160415.19549894 DistributedAtomicCorrection (557.55657s) started
T02 << 1463160416.00222492 DistributedAtomicCorrection (558.36329s) stopped
T02 >> 1463160416.00237203 Distribute overlap matrix (5048.72815s) started
T02 >> 1463160416.00239801 blocked summation (4054.12443s) started
T02 << 1463160423.73228192 blocked summation (4061.85431s) stopped
T02 >> 1463160423.74129105 Scalapack redistribute (987.89675s) started
T02 << 1463160424.02942491 Scalapack redistribute (988.18489s) stopped
T02 << 1463160424.02950907 Distribute overlap matrix (5056.75528s) stopped
T02 >> 1463160424.03403711 Blacs Orbital Layouts (39400.81835s) started
T02 >> 1463160424.04226494 General diagonalize (39180.46738s) started
T02 << 1463160482.19962311 General diagonalize (39238.62474s) stopped
T02 >> 1463160482.19967794 Redistribute coefs (3.43997s) started
T02 << 1463160482.20479894 Redistribute coefs (3.44509s) stopped
T02 >> 1463160482.20485210 Send coefs to domains (210.91984s) started
T02 << 1463160482.44401598 Send coefs to domains (211.15901s) stopped
T02 << 1463160482.44452810 Blacs Orbital Layouts (39459.22884s) stopped
T02 >> 1463160482.44458699 Calculate projections (1955.97734s) started
T02 << 1463160485.26698995 Calculate projections (1958.79974s) stopped
T02 << 1463160485.26718903 LCAO eigensolver (48038.15556s) stopped
T02 >> 1463160486.38988805 Density (10664.60421s) started
T02 >> 1463160486.38990498 Pseudo density (8809.04984s) started
T02 >> 1463160486.39326906 Calculate density matrix (8045.78597s) started
T02 << 1463160500.82231402 Calculate density matrix (8060.21501s) stopped
T02 >> 1463160500.82241988 Construct density (751.89516s) started
T02 << 1463160502.14707303 Construct density (753.21981s) stopped
T02 >> 1463160502.16351199 Symmetrize density (0.04646s) started
T02 << 1463160502.16357994 Symmetrize density (0.04653s) stopped
T02 << 1463160502.16589689 Pseudo density (8824.82583s) stopped
T02 >> 1463160502.16596198 Atomic density matrices (1624.91973s) started
T02 << 1463160505.10872293 Atomic density matrices (1627.86249s) stopped
T02 >> 1463160505.10877895 Multipole moments (7.73651s) started
T02 << 1463160505.12555099 Multipole moments (7.75328s) stopped
T02 >> 1463160505.12557507 Normalize (3.58154s) started
T02 << 1463160505.13297606 Normalize (3.58894s) stopped
T02 >> 1463160505.13302803 Mix (219.26881s) started
T02 << 1463160505.57240295 Mix (219.70819s) stopped
T02 << 1463160505.57246494 Density (10683.78679s) stopped
T02 >> 1463160505.57249498 Hamiltonian (29842.82017s) started
T02 >> 1463160505.57251000 vbar (13.56922s) started
T02 << 1463160505.59330702 vbar (13.59001s) stopped
T02 >> 1463160505.59342098 XC 3D grid (15618.42981s) started
T02 >> 1463160506.11579990 van der Waals (15111.43533s) started
T02 >> 1463160506.22241497 semilocal (3039.37519s) started
T02 << 1463160511.67517591 semilocal (3044.82795s) stopped
T02 >> 1463160511.74440908 redistribute (1540.68049s) started
T02 << 1463160512.66188312 redistribute (1541.59796s) stopped
T02 >> 1463160512.66206908 libvdwxc nonlocal (10431.88169s) started
T02 << 1463160531.60348010 libvdwxc nonlocal (10450.82310s) stopped
T02 >> 1463160531.60355592 redistribute (1541.59803s) started
T02 << 1463160533.15767694 redistribute (1543.15215s) stopped
T02 << 1463160533.15901589 van der Waals (15138.47855s) stopped
T02 << 1463160533.57695508 XC 3D grid (15646.41334s) stopped
T02 >> 1463160533.57700109 Poisson (2783.82509s) started
T02 << 1463160537.94798112 Poisson (2788.19607s) stopped
T02 >> 1463160537.94805789 Hartree integrate/restrict (214.95186s) started
T02 << 1463160537.98937297 Hartree integrate/restrict (214.99318s) stopped
T02 >> 1463160537.98944712 Hartree integrate/restrict (214.99323s) started
T02 << 1463160538.32937908 Hartree integrate/restrict (215.33316s) stopped
T02 >> 1463160538.32946491 Atomic (6085.97941s) started
T02 >> 1463160538.33297491 XC Correction (0.02094s) started
T02 << 1463160538.33300209 XC Correction (0.02096s) stopped
T02 << 1463160550.76023698 Atomic (6098.41019s) stopped
T02 >> 1463160550.76038790 Communicate (5125.89697s) started
T02 << 1463160564.75550508 Communicate (5139.89209s) stopped
T02 << 1463160564.75554800 Hamiltonian (29902.00322s) stopped
T02 >> 1463160564.75557399 LCAO eigensolver (48038.15558s) started
T02 >> 1463160564.75558805 Potential matrix (1001.62319s) started
T02 << 1463160566.17922997 Potential matrix (1003.04683s) stopped
T02 >> 1463160566.17933297 DistributedAtomicCorrection (558.36333s) started
T02 << 1463160566.95763111 DistributedAtomicCorrection (559.14163s) stopped
T02 >> 1463160566.95777798 Distribute overlap matrix (5056.75530s) started
T02 >> 1463160566.95780396 blocked summation (4061.85435s) started
T02 << 1463160574.70072389 blocked summation (4069.59727s) stopped
T02 >> 1463160574.71087599 Scalapack redistribute (988.18493s) started
T02 << 1463160574.98519492 Scalapack redistribute (988.45925s) stopped
T02 << 1463160574.98532891 Distribute overlap matrix (5064.78285s) stopped
T02 >> 1463160574.98998690 Blacs Orbital Layouts (39459.22886s) started
T02 >> 1463160574.99823308 General diagonalize (39238.62479s) started
T02 << 1463160632.78068089 General diagonalize (39296.40723s) stopped
T02 >> 1463160632.78072500 Redistribute coefs (3.44514s) started
T02 << 1463160632.78576207 Redistribute coefs (3.45017s) stopped
T02 >> 1463160632.78579998 Send coefs to domains (211.15909s) started
T02 << 1463160633.27002406 Send coefs to domains (211.64331s) stopped
T02 << 1463160633.27044702 Blacs Orbital Layouts (39517.50932s) stopped
T02 >> 1463160633.27049088 Calculate projections (1958.79980s) started
T02 << 1463160636.09486389 Calculate projections (1961.62417s) stopped
T02 << 1463160636.09524107 LCAO eigensolver (48109.49525s) stopped
T02 << 1463160637.21221304 SCF-cycle (89550.07749s) stopped
T02 >> 1463160641.63005996 Force calculation (11649.51693s) started
T02 >> 1463160641.63009691 LCAO forces (9381.35016s) started
T02 >> 1463160641.63042998 Initial (0.00304s) started
T02 << 1463160641.63044095 Initial (0.00306s) stopped
T02 >> 1463160641.63806605 Get density matrix (5002.33984s) started
T02 << 1463160650.90671492 Get density matrix (5011.60849s) stopped
T02 >> 1463160650.90675807 Potential (1302.12239s) started
T02 << 1463160660.48705697 Potential (1311.70269s) stopped
T02 >> 1463160660.48711395 Get density matrix (5011.60852s) started
T02 << 1463160689.30735707 Get density matrix (5040.42877s) stopped
T02 >> 1463160689.30741501 Prepare TCI loop (376.18479s) started
T02 >> 1463160689.30799198 Get neighbors (292.57537s) started
T02 << 1463160691.35160708 Get neighbors (294.61898s) stopped
T02 >> 1463160691.35245109 broadcast dH (83.45025s) started
T02 << 1463160692.70395803 broadcast dH (84.80176s) stopped
T02 << 1463160692.70400095 Prepare TCI loop (379.58138s) stopped
T02 >> 1463160692.70402002 Not so complicated loop (866.32146s) started
T02 << 1463160699.07729101 Not so complicated loop (872.69473s) stopped
T02 >> 1463160699.20370197 Complicated loop (1813.54649s) started
T02 << 1463160712.59144497 Complicated loop (1826.93423s) stopped
T02 >> 1463160712.60335207 Wait for sum (0.01470s) started
T02 << 1463160712.60344911 Wait for sum (0.01480s) stopped
T02 << 1463160712.60346293 LCAO forces (9452.32353s) stopped
T02 << 1463160729.81981707 Force calculation (11737.70668s) stopped
T02 >> 1463160729.83848906 Initialization (19930.49387s) started
T02 << 1463160729.83867693 Initialization (19930.49406s) stopped
T02 >> 1463160729.83895802 Initialization (19930.49408s) started
T02 << 1463160729.83909512 Initialization (19930.49422s) stopped
T02 >> 1463160729.83923006 Initialization (19930.49423s) started
T02 << 1463160729.83936501 Initialization (19930.49437s) stopped
T02 >> 1463160750.11967993 Initialization (19930.49439s) started
T02 >> 1463160750.28674293 Basic WFS set positions (20.03299s) started
T02 >> 1463160750.28676701 Redistribute (0.05339s) started
T02 << 1463160750.28690290 Redistribute (0.05352s) stopped
T02 << 1463160750.46627808 Basic WFS set positions (20.21253s) stopped
T02 >> 1463160750.46633697 Basis functions set positions (309.71263s) started
T02 << 1463160752.96507692 Basis functions set positions (312.21137s) stopped
T02 >> 1463160752.96904612 TCI: Calculate S, T, P (2925.28388s) started
T02 << 1463160776.87704301 TCI: Calculate S, T, P (2949.19188s) stopped
T02 >> 1463160776.87715411 blocked summation (5796.34836s) started
T02 << 1463160831.07139802 blocked summation (5850.54260s) stopped
T02 >> 1463160831.08068705 Scalapack redistribute (710.30842s) started
T02 << 1463160835.79658198 Scalapack redistribute (715.02431s) stopped
T02 >> 1463160835.79766512 blocked summation (5850.54264s) started
T02 << 1463160836.76021004 blocked summation (5851.50518s) stopped
T02 >> 1463160836.76950407 Scalapack redistribute (715.02438s) started
T02 << 1463160837.11625290 Scalapack redistribute (715.37113s) stopped
T02 >> 1463160837.11825609 Redistribute (0.20186s) started
T02 << 1463160837.11906290 Redistribute (0.20266s) stopped
T02 >> 1463160839.06723905 Redistribute (0.20268s) started
T02 << 1463160839.06783390 Redistribute (0.20328s) stopped
T02 >> 1463160839.08097792 LCAO WFS Initialize (9895.97756s) started
T02 >> 1463160839.08104110 Density initialize from wavefunctions (1946.12695s) started
T02 >> 1463160839.08745408 Calculate density matrix (1335.07545s) started
T02 << 1463160849.01274800 Calculate density matrix (1345.00074s) stopped
T02 >> 1463160849.01281810 Construct density (178.99183s) started
T02 << 1463160850.33047390 Construct density (180.30948s) stopped
T02 >> 1463160850.34503698 Symmetrize density (0.01094s) started
T02 << 1463160850.34509397 Symmetrize density (0.01100s) stopped
T02 << 1463160853.59136391 Density initialize from wavefunctions (1960.63728s) stopped
T02 >> 1463160853.59163499 Hamiltonian (7948.82802s) started
T02 >> 1463160853.59165311 vbar (3.27300s) started
T02 << 1463160853.61168504 vbar (3.29303s) stopped
T02 >> 1463160853.61179209 XC 3D grid (3748.66105s) started
T02 >> 1463160854.09142208 van der Waals (3626.82271s) started
T02 >> 1463160854.19585395 semilocal (736.32446s) started
T02 << 1463160859.65251708 semilocal (741.78112s) stopped
T02 >> 1463160859.72173190 redistribute (360.50133s) started
T02 << 1463160860.65338492 redistribute (361.43298s) stopped
T02 >> 1463160860.65342593 libvdwxc nonlocal (2506.13815s) started
T02 << 1463160878.97144198 libvdwxc nonlocal (2524.45617s) stopped
T02 >> 1463160878.97150993 redistribute (361.43301s) started
T02 << 1463160880.88821006 redistribute (363.34971s) stopped
T02 << 1463160880.88951898 van der Waals (3653.62080s) stopped
T02 << 1463160881.30061603 XC 3D grid (3776.34987s) stopped
T02 >> 1463160881.30065393 Poisson (1357.13879s) started
T02 << 1463160890.87095690 Poisson (1366.70910s) stopped
T02 >> 1463160890.87101007 Hartree integrate/restrict (51.90855s) started
T02 << 1463160890.90809989 Hartree integrate/restrict (51.94564s) stopped
T02 >> 1463160890.90815592 Hartree integrate/restrict (51.94568s) started
T02 << 1463160891.26583791 Hartree integrate/restrict (52.30336s) stopped
T02 >> 1463160891.26592112 Atomic (1530.41109s) started
T02 >> 1463160891.26949811 XC Correction (0.00530s) started
T02 << 1463160891.26951504 XC Correction (0.00532s) stopped
T02 << 1463160904.46968007 Atomic (1543.61485s) stopped
T02 >> 1463160904.46987200 Communicate (1257.36077s) started
T02 << 1463160918.75610900 Communicate (1271.64701s) stopped
T02 << 1463160918.75614190 Hamiltonian (8013.99253s) stopped
T02 << 1463160918.75615597 LCAO WFS Initialize (9975.65274s) stopped
T02 << 1463160918.76838303 Initialization (20099.14309s) stopped
T02 >> 1463160918.79634595 SCF-cycle (89550.07751s) started
T02 >> 1463160918.79640603 LCAO eigensolver (48109.49526s) started
T02 >> 1463160918.79642010 Potential matrix (1003.04689s) started
T02 << 1463160920.22076702 Potential matrix (1004.47124s) stopped
T02 >> 1463160920.22083592 DistributedAtomicCorrection (559.14168s) started
T02 << 1463160921.00786996 DistributedAtomicCorrection (559.92871s) stopped
T02 >> 1463160921.00797796 Distribute overlap matrix (5064.78286s) started
T02 >> 1463160921.00800109 blocked summation (4069.59731s) started
T02 << 1463160927.98279405 blocked summation (4076.57211s) stopped
T02 >> 1463160927.99233198 Scalapack redistribute (988.45933s) started
T02 << 1463160928.49181199 Scalapack redistribute (988.95881s) stopped
T02 << 1463160928.49189591 Distribute overlap matrix (5072.26678s) stopped
T02 >> 1463160928.49667001 Blacs Orbital Layouts (39517.50934s) started
T02 >> 1463160928.50527096 General diagonalize (39296.40727s) started
T02 << 1463160983.69174695 General diagonalize (39351.59375s) stopped
T02 >> 1463160983.69179106 Redistribute coefs (3.45020s) started
T02 << 1463160983.69626594 Redistribute coefs (3.45468s) stopped
T02 >> 1463160983.69630694 Send coefs to domains (211.64335s) started
T02 << 1463160983.96100211 Send coefs to domains (211.90804s) stopped
T02 << 1463160983.96136594 Blacs Orbital Layouts (39572.97404s) stopped
T02 >> 1463160983.96139312 Calculate projections (1961.62422s) started
T02 << 1463160986.78627896 Calculate projections (1964.44911s) stopped
T02 << 1463160986.78664303 LCAO eigensolver (48177.48550s) stopped
T02 >> 1463160987.84922409 Density (10683.78681s) started
T02 >> 1463160987.84923792 Pseudo density (8824.82588s) started
T02 >> 1463160987.85206008 Calculate density matrix (8060.21509s) started
T02 << 1463161002.14226103 Calculate density matrix (8074.50529s) stopped
T02 >> 1463161002.14231396 Construct density (753.21987s) started
T02 << 1463161003.46855688 Construct density (754.54611s) stopped
T02 >> 1463161003.48306203 Symmetrize density (0.04655s) started
T02 << 1463161003.48311806 Symmetrize density (0.04661s) stopped
T02 << 1463161003.48499203 Pseudo density (8840.46164s) stopped
T02 >> 1463161003.48505092 Atomic density matrices (1627.86252s) started
T02 << 1463161006.44928408 Atomic density matrices (1630.82675s) stopped
T02 >> 1463161006.44933295 Multipole moments (7.75330s) started
T02 << 1463161006.46720910 Multipole moments (7.77117s) stopped
T02 >> 1463161006.46723199 Normalize (3.58897s) started
T02 << 1463161006.47307611 Normalize (3.59482s) stopped
T02 >> 1463161006.47311807 Mix (219.70825s) started
T02 << 1463161006.83897400 Mix (220.07410s) stopped
T02 << 1463161006.83904910 Density (10702.77663s) stopped
T02 >> 1463161006.83908510 Hamiltonian (29902.00323s) started
T02 >> 1463161006.83910108 vbar (13.59008s) started
T02 << 1463161006.86515093 vbar (13.61613s) stopped
T02 >> 1463161006.86526895 XC 3D grid (15646.41338s) started
T02 >> 1463161007.34724212 van der Waals (15138.47861s) started
T02 >> 1463161007.45177889 semilocal (3044.82804s) started
T02 << 1463161012.85003304 semilocal (3050.22630s) stopped
T02 >> 1463161012.91766000 redistribute (1543.15221s) started
T02 << 1463161013.90975904 redistribute (1544.14431s) stopped
T02 >> 1463161013.90988398 libvdwxc nonlocal (10450.82315s) started
T02 << 1463161032.39263201 libvdwxc nonlocal (10469.30590s) stopped
T02 >> 1463161032.39270592 redistribute (1544.14434s) started
T02 << 1463161034.22723794 redistribute (1545.97887s) stopped
T02 << 1463161034.22919989 van der Waals (15165.36057s) stopped
T02 << 1463161034.64038992 XC 3D grid (15674.18850s) stopped
T02 >> 1463161034.64043689 Poisson (2788.19612s) started
T02 << 1463161039.07810497 Poisson (2792.63379s) stopped
T02 >> 1463161039.07822800 Hartree integrate/restrict (215.33320s) started
T02 << 1463161039.12120008 Hartree integrate/restrict (215.37617s) stopped
T02 >> 1463161039.12127304 Hartree integrate/restrict (215.37622s) started
T02 << 1463161039.44755006 Hartree integrate/restrict (215.70249s) stopped
T02 >> 1463161039.44763994 Atomic (6098.41021s) started
T02 >> 1463161039.45145297 XC Correction (0.02098s) started
T02 << 1463161039.45148492 XC Correction (0.02101s) stopped
T02 << 1463161052.66910100 Atomic (6111.63167s) stopped
T02 >> 1463161052.66927195 Communicate (5139.89211s) started
T02 << 1463161066.84162998 Communicate (5154.06447s) stopped
T02 << 1463161066.84167695 Hamiltonian (29962.00582s) stopped
T02 >> 1463161066.84170508 LCAO eigensolver (48177.48552s) started
T02 >> 1463161066.84171891 Potential matrix (1004.47128s) started
T02 << 1463161068.26012611 Potential matrix (1005.88969s) stopped
T02 >> 1463161068.26022792 DistributedAtomicCorrection (559.92875s) started
T02 << 1463161069.06310892 DistributedAtomicCorrection (560.73163s) stopped
T02 >> 1463161069.06325793 Distribute overlap matrix (5072.26679s) started
T02 >> 1463161069.06328392 blocked summation (4076.57214s) started
T02 << 1463161076.04271293 blocked summation (4083.55157s) stopped
T02 >> 1463161076.05194211 Scalapack redistribute (988.95887s) started
T02 << 1463161076.52591109 Scalapack redistribute (989.43284s) stopped
T02 << 1463161076.52601910 Distribute overlap matrix (5079.72955s) stopped
T02 >> 1463161076.53125691 Blacs Orbital Layouts (39572.97406s) started
T02 >> 1463161076.53950596 General diagonalize (39351.59378s) started
T02 << 1463161135.68255591 General diagonalize (39410.73683s) stopped
T02 >> 1463161135.68260908 Redistribute coefs (3.45471s) started
T02 << 1463161135.68786907 Redistribute coefs (3.45997s) stopped
T02 >> 1463161135.68793797 Send coefs to domains (211.90808s) started
T02 << 1463161135.92288303 Send coefs to domains (212.14302s) stopped
T02 << 1463161135.92330790 Blacs Orbital Layouts (39632.36611s) stopped
T02 >> 1463161135.92335391 Calculate projections (1964.44915s) started
T02 << 1463161138.75034094 Calculate projections (1967.27614s) stopped
T02 << 1463161138.75070500 LCAO eigensolver (48249.39452s) stopped
T02 >> 1463161139.81521106 Density (10702.77665s) started
T02 >> 1463161139.81522703 Pseudo density (8840.46168s) started
T02 >> 1463161139.81806302 Calculate density matrix (8074.50532s) started
T02 << 1463161154.17523694 Calculate density matrix (8088.86250s) stopped
T02 >> 1463161154.17529988 Construct density (754.54617s) started
T02 << 1463161155.49809289 Construct density (755.86896s) stopped
T02 >> 1463161155.51471591 Symmetrize density (0.04662s) started
T02 << 1463161155.51478291 Symmetrize density (0.04669s) stopped
T02 << 1463161155.51709294 Pseudo density (8856.16355s) stopped
T02 >> 1463161155.51715899 Atomic density matrices (1630.82678s) started
T02 << 1463161158.46510601 Atomic density matrices (1633.77472s) stopped
T02 >> 1463161158.46516109 Multipole moments (7.77119s) started
T02 << 1463161158.48192096 Multipole moments (7.78795s) stopped
T02 >> 1463161158.48194504 Normalize (3.59485s) started
T02 << 1463161158.48820496 Normalize (3.60111s) stopped
T02 >> 1463161158.48825693 Mix (220.07418s) started
T02 << 1463161158.88700700 Mix (220.47293s) stopped
T02 << 1463161158.88710403 Density (10721.84854s) stopped
T02 >> 1463161158.88714504 Hamiltonian (29962.00584s) started
T02 >> 1463161158.88716412 vbar (13.61620s) started
T02 << 1463161158.91208696 vbar (13.64112s) stopped
T02 >> 1463161158.91222191 XC 3D grid (15674.18854s) started
T02 >> 1463161159.38526702 van der Waals (15165.36068s) started
T02 >> 1463161159.49461794 semilocal (3050.22638s) started
T02 << 1463161164.95995593 semilocal (3055.69172s) stopped
T02 >> 1463161165.02610111 redistribute (1545.97894s) started
T02 << 1463161165.95743394 redistribute (1546.91028s) stopped
T02 >> 1463161165.95763803 libvdwxc nonlocal (10469.30595s) started
T02 << 1463161184.74356604 libvdwxc nonlocal (10488.09188s) stopped
T02 >> 1463161184.74363303 redistribute (1546.91034s) started
T02 << 1463161186.40074992 redistribute (1548.56746s) stopped
T02 << 1463161186.40278506 van der Waals (15192.37820s) stopped
T02 << 1463161186.81308508 XC 3D grid (15702.08940s) stopped
T02 >> 1463161186.81314611 Poisson (2792.63389s) started
T02 << 1463161191.24994993 Poisson (2797.07069s) stopped
T02 >> 1463161191.25002408 Hartree integrate/restrict (215.70253s) started
T02 << 1463161191.29635906 Hartree integrate/restrict (215.74887s) stopped
T02 >> 1463161191.29641008 Hartree integrate/restrict (215.74890s) started
T02 << 1463161191.61940789 Hartree integrate/restrict (216.07190s) stopped
T02 >> 1463161191.61949492 Atomic (6111.63170s) started
T02 >> 1463161191.62303996 XC Correction (0.02103s) started
T02 << 1463161191.62307096 XC Correction (0.02106s) stopped
T02 << 1463161204.87540507 Atomic (6124.88761s) stopped
T02 >> 1463161204.87555695 Communicate (5154.06451s) started
T02 << 1463161219.25358701 Communicate (5168.44254s) stopped
T02 << 1463161219.25362897 Hamiltonian (30022.37232s) stopped
T02 >> 1463161219.25366092 LCAO eigensolver (48249.39454s) started
T02 >> 1463161219.25367594 Potential matrix (1005.88975s) started
T02 << 1463161220.67932105 Potential matrix (1007.31539s) stopped
T02 >> 1463161220.67940807 DistributedAtomicCorrection (560.73167s) started
T02 << 1463161221.48185897 DistributedAtomicCorrection (561.53412s) stopped
T02 >> 1463161221.48200297 Distribute overlap matrix (5079.72957s) started
T02 >> 1463161221.48202801 blocked summation (4083.55160s) started
T02 << 1463161228.42669606 blocked summation (4090.49627s) stopped
T02 >> 1463161228.43614006 Scalapack redistribute (989.43289s) started
T02 << 1463161228.90627098 Scalapack redistribute (989.90303s) stopped
T02 << 1463161228.90637398 Distribute overlap matrix (5087.15394s) stopped
T02 >> 1463161228.91100001 Blacs Orbital Layouts (39632.36613s) started
T02 >> 1463161228.91946793 General diagonalize (39410.73688s) started
T02 << 1463161284.80766201 General diagonalize (39466.62507s) stopped
T02 >> 1463161284.80770707 Redistribute coefs (3.46002s) started
T02 << 1463161284.81294107 Redistribute coefs (3.46526s) stopped
T02 >> 1463161284.81297994 Send coefs to domains (212.14307s) started
T02 << 1463161284.99555802 Send coefs to domains (212.32565s) stopped
T02 << 1463161284.99602699 Blacs Orbital Layouts (39688.45115s) stopped
T02 >> 1463161284.99606395 Calculate projections (1967.27620s) started
T02 << 1463161287.82173204 Calculate projections (1970.10186s) stopped
T02 << 1463161287.82212996 LCAO eigensolver (48317.96301s) stopped
T02 >> 1463161288.88827395 Density (10721.84856s) started
T02 >> 1463161288.88828897 Pseudo density (8856.16360s) started
T02 >> 1463161288.89121509 Calculate density matrix (8088.86254s) started
T02 << 1463161303.47643995 Calculate density matrix (8103.44777s) stopped
T02 >> 1463161303.47650695 Construct density (755.86902s) started
T02 << 1463161304.80024791 Construct density (757.19276s) stopped
T02 >> 1463161304.81474090 Symmetrize density (0.04671s) started
T02 << 1463161304.81479692 Symmetrize density (0.04677s) stopped
T02 << 1463161304.81675911 Pseudo density (8872.09207s) stopped
T02 >> 1463161304.81681490 Atomic density matrices (1633.77475s) started
T02 << 1463161307.73676801 Atomic density matrices (1636.69471s) stopped
T02 >> 1463161307.73681903 Multipole moments (7.78797s) started
T02 << 1463161307.75460005 Multipole moments (7.80575s) stopped
T02 >> 1463161307.75462508 Normalize (3.60114s) started
T02 << 1463161307.76046395 Normalize (3.60698s) stopped
T02 >> 1463161307.76051307 Mix (220.47302s) started
T02 << 1463161308.13021398 Mix (220.84272s) stopped
T02 << 1463161308.13025093 Density (10741.09054s) stopped
T02 >> 1463161308.13027692 Hamiltonian (30022.37234s) started
T02 >> 1463161308.13029289 vbar (13.64120s) started
T02 << 1463161308.15216804 vbar (13.66307s) stopped
T02 >> 1463161308.15225291 XC 3D grid (15702.08945s) started
T02 >> 1463161308.63767099 van der Waals (15192.37826s) started
T02 >> 1463161308.74014807 semilocal (3055.69181s) started
T02 << 1463161314.13163805 semilocal (3061.08330s) stopped
T02 >> 1463161314.20378208 redistribute (1548.56754s) started
T02 << 1463161315.20913792 redistribute (1549.57289s) stopped
T02 >> 1463161315.20926499 libvdwxc nonlocal (10488.09193s) started
T02 << 1463161333.40989900 libvdwxc nonlocal (10506.29256s) stopped
T02 >> 1463161333.40996289 redistribute (1549.57292s) started
T02 << 1463161335.18669891 redistribute (1551.34966s) stopped
T02 << 1463161335.18790007 van der Waals (15218.92849s) stopped
T02 << 1463161335.60050988 XC 3D grid (15729.53770s) stopped
T02 >> 1463161335.60055494 Poisson (2797.07074s) started
T02 << 1463161340.07412004 Poisson (2801.54431s) stopped
T02 >> 1463161340.07422590 Hartree integrate/restrict (216.07193s) started
T02 << 1463161340.11314797 Hartree integrate/restrict (216.11086s) stopped
T02 >> 1463161340.11323690 Hartree integrate/restrict (216.11091s) started
T02 << 1463161340.44642997 Hartree integrate/restrict (216.44410s) stopped
T02 >> 1463161340.44652605 Atomic (6124.88764s) started
T02 >> 1463161340.45014691 XC Correction (0.02107s) started
T02 << 1463161340.45016694 XC Correction (0.02109s) stopped
T02 << 1463161353.63632989 Atomic (6138.07744s) stopped
T02 >> 1463161353.63645792 Communicate (5168.44256s) started
T02 << 1463161367.80659795 Communicate (5182.61270s) stopped
T02 << 1463161367.80663204 Hamiltonian (30082.04869s) stopped
T02 >> 1463161367.80665398 LCAO eigensolver (48317.96302s) started
T02 >> 1463161367.80666590 Potential matrix (1007.31544s) started
T02 << 1463161369.21723890 Potential matrix (1008.72601s) stopped
T02 >> 1463161369.21732497 DistributedAtomicCorrection (561.53417s) started
T02 << 1463161369.99969196 DistributedAtomicCorrection (562.31653s) stopped
T02 >> 1463161369.99980497 Distribute overlap matrix (5087.15395s) started
T02 >> 1463161369.99982905 blocked summation (4090.49631s) started
T02 << 1463161377.12656403 blocked summation (4097.62304s) stopped
T02 >> 1463161377.13609910 Scalapack redistribute (989.90308s) started
T02 << 1463161377.47475696 Scalapack redistribute (990.24173s) stopped
T02 << 1463161377.47482800 Distribute overlap matrix (5094.62897s) stopped
T02 >> 1463161377.47929406 Blacs Orbital Layouts (39688.45117s) started
T02 >> 1463161377.48797703 General diagonalize (39466.62511s) started
T02 << 1463161434.03333092 General diagonalize (39523.17046s) stopped
T02 >> 1463161434.03337312 Redistribute coefs (3.46529s) started
T02 << 1463161434.03788590 Redistribute coefs (3.46980s) stopped
T02 >> 1463161434.03792500 Send coefs to domains (212.32568s) started
T02 << 1463161434.25159597 Send coefs to domains (212.53935s) stopped
T02 << 1463161434.25195289 Blacs Orbital Layouts (39745.22383s) stopped
T02 >> 1463161434.25199199 Calculate projections (1970.10191s) started
T02 << 1463161437.07613707 Calculate projections (1972.92606s) stopped
T02 << 1463161437.07647109 LCAO eigensolver (48387.23284s) stopped
T02 >> 1463161438.14619303 Density (10741.09055s) started
T02 >> 1463161438.14620805 Pseudo density (8872.09212s) started
T02 >> 1463161438.14891911 Calculate density matrix (8103.44781s) started
T02 << 1463161452.75563693 Calculate density matrix (8118.05453s) stopped
T02 >> 1463161452.75569010 Construct density (757.19282s) started
T02 << 1463161454.07941294 Construct density (758.51654s) stopped
T02 >> 1463161454.09340000 Symmetrize density (0.04678s) started
T02 << 1463161454.09345698 Symmetrize density (0.04684s) stopped
T02 << 1463161454.09543991 Pseudo density (8888.04135s) stopped
T02 >> 1463161454.09549689 Atomic density matrices (1636.69473s) started
T02 << 1463161456.97712803 Atomic density matrices (1639.57636s) stopped
T02 >> 1463161456.97717810 Multipole moments (7.80577s) started
T02 << 1463161456.99409890 Multipole moments (7.82269s) stopped
T02 >> 1463161456.99412298 Normalize (3.60702s) started
T02 << 1463161456.99995899 Normalize (3.61285s) stopped
T02 >> 1463161457.00003695 Mix (220.84276s) started
T02 << 1463161457.39983106 Mix (221.24255s) stopped
T02 << 1463161457.39990711 Density (10760.34426s) stopped
T02 >> 1463161457.39994407 Hamiltonian (30082.04871s) started
T02 >> 1463161457.39996004 vbar (13.66312s) started
T02 << 1463161457.42673707 vbar (13.68990s) stopped
T02 >> 1463161457.42686009 XC 3D grid (15729.53774s) started
T02 >> 1463161457.89286900 van der Waals (15218.92854s) started
T02 >> 1463161457.99473405 semilocal (3061.08336s) started
T02 << 1463161463.36961198 semilocal (3066.45824s) stopped
T02 >> 1463161463.44163489 redistribute (1551.34972s) started
T02 << 1463161464.45432997 redistribute (1552.36241s) stopped
T02 >> 1463161464.45445490 libvdwxc nonlocal (10506.29261s) started
T02 << 1463161482.57391191 libvdwxc nonlocal (10524.41206s) stopped
T02 >> 1463161482.57398796 redistribute (1552.36245s) started
T02 << 1463161484.42978406 redistribute (1554.21824s) stopped
T02 << 1463161484.43095207 van der Waals (15245.46662s) stopped
T02 << 1463161484.85124898 XC 3D grid (15756.96213s) stopped
T02 >> 1463161484.85129189 Poisson (2801.54440s) started
T02 << 1463161489.21945906 Poisson (2805.91257s) stopped
T02 >> 1463161489.21955800 Hartree integrate/restrict (216.44414s) started
T02 << 1463161489.25566912 Hartree integrate/restrict (216.48026s) stopped
T02 >> 1463161489.25575590 Hartree integrate/restrict (216.48031s) started
T02 << 1463161489.58692598 Hartree integrate/restrict (216.81148s) stopped
T02 >> 1463161489.58700109 Atomic (6138.07746s) started
T02 >> 1463161489.58982205 XC Correction (0.02111s) started
T02 << 1463161489.58984208 XC Correction (0.02113s) stopped
T02 << 1463161502.51044989 Atomic (6151.00091s) stopped
T02 >> 1463161502.51057291 Communicate (5182.61273s) started
T02 << 1463161516.28669310 Communicate (5196.38885s) stopped
T02 << 1463161516.28673100 Hamiltonian (30140.93549s) stopped
T02 >> 1463161516.28675508 LCAO eigensolver (48387.23286s) started
T02 >> 1463161516.28676796 Potential matrix (1008.72606s) started
T02 << 1463161517.71121311 Potential matrix (1010.15051s) stopped
T02 >> 1463161517.71129704 DistributedAtomicCorrection (562.31657s) started
T02 << 1463161518.50531101 DistributedAtomicCorrection (563.11058s) stopped
T02 >> 1463161518.50542402 Distribute overlap matrix (5094.62898s) started
T02 >> 1463161518.50544691 blocked summation (4097.62308s) started
T02 << 1463161525.50771809 blocked summation (4104.62535s) stopped
T02 >> 1463161525.51673198 Scalapack redistribute (990.24177s) started
T02 << 1463161525.98288703 Scalapack redistribute (990.70792s) stopped
T02 << 1463161525.98297691 Distribute overlap matrix (5102.10654s) stopped
T02 >> 1463161525.98756695 Blacs Orbital Layouts (39745.22385s) started
T02 >> 1463161525.99583197 General diagonalize (39523.17049s) started
T02 << 1463161581.48332095 General diagonalize (39578.65798s) stopped
T02 >> 1463161581.48336506 Redistribute coefs (3.46983s) started
T02 << 1463161581.48796201 Redistribute coefs (3.47443s) stopped
T02 >> 1463161581.48800302 Send coefs to domains (212.53939s) started
T02 << 1463161581.94610095 Send coefs to domains (212.99749s) stopped
T02 << 1463161581.94646001 Blacs Orbital Layouts (39801.18274s) stopped
T02 >> 1463161581.94650006 Calculate projections (1972.92611s) started
T02 << 1463161584.77173591 Calculate projections (1975.75134s) stopped
T02 << 1463161584.77191210 LCAO eigensolver (48455.71802s) stopped
T02 << 1463161585.84053802 SCF-cycle (90217.12170s) stopped
T02 >> 1463161590.29760790 Force calculation (11737.70671s) started
T02 >> 1463161590.29764295 LCAO forces (9452.32354s) started
T02 >> 1463161590.29797196 Initial (0.00307s) started
T02 << 1463161590.29798293 Initial (0.00308s) stopped
T02 >> 1463161590.30562210 Get density matrix (5040.42880s) started
T02 << 1463161599.48670602 Get density matrix (5049.60988s) stopped
T02 >> 1463161599.48675203 Potential (1311.70273s) started
T02 << 1463161609.15678191 Potential (1321.37276s) stopped
T02 >> 1463161609.15684295 Get density matrix (5049.60992s) started
T02 << 1463161638.34242010 Get density matrix (5078.79550s) stopped
T02 >> 1463161638.34259796 Prepare TCI loop (379.58139s) started
T02 >> 1463161638.34308696 Get neighbors (294.61903s) started
T02 << 1463161640.76564908 Get neighbors (297.04160s) stopped
T02 >> 1463161640.76604199 broadcast dH (84.80178s) started
T02 << 1463161641.71214199 broadcast dH (85.74788s) stopped
T02 << 1463161641.71219110 Prepare TCI loop (382.95098s) stopped
T02 >> 1463161641.71221209 Not so complicated loop (872.69477s) started
T02 << 1463161648.42941809 Not so complicated loop (879.41198s) stopped
T02 >> 1463161648.58218098 Complicated loop (1826.93427s) started
T02 << 1463161662.61524105 Complicated loop (1840.96733s) stopped
T02 >> 1463161662.62679911 Wait for sum (0.01482s) started
T02 << 1463161662.62688899 Wait for sum (0.01491s) stopped
T02 << 1463161662.62690306 LCAO forces (9524.65280s) stopped
T02 << 1463161678.87584901 Force calculation (11826.28495s) stopped
T02 >> 1463161678.89588094 Initialization (20099.14311s) started
T02 << 1463161678.89608002 Initialization (20099.14331s) stopped
T02 >> 1463161678.89635205 Initialization (20099.14332s) started
T02 << 1463161678.89648890 Initialization (20099.14346s) stopped
T02 >> 1463161678.89662409 Initialization (20099.14348s) started
T02 << 1463161678.89676309 Initialization (20099.14362s) stopped
T02 >> 1463161699.23744392 Initialization (20099.14363s) started
T02 >> 1463161699.32137799 Basic WFS set positions (20.21256s) started
T02 >> 1463161699.32140589 Redistribute (0.05354s) started
T02 << 1463161699.32154608 Redistribute (0.05368s) stopped
T02 << 1463161699.50561500 Basic WFS set positions (20.39680s) stopped
T02 >> 1463161699.50568104 Basis functions set positions (312.21140s) started
T02 << 1463161702.03734589 Basis functions set positions (314.74307s) stopped
T02 >> 1463161702.04256511 TCI: Calculate S, T, P (2949.19191s) started
T02 << 1463161725.29547191 TCI: Calculate S, T, P (2972.44482s) stopped
T02 >> 1463161725.29560804 blocked summation (5851.50522s) started
T02 << 1463161779.19755101 blocked summation (5905.40716s) stopped
T02 >> 1463161779.20678997 Scalapack redistribute (715.37117s) started
T02 << 1463161785.51301908 Scalapack redistribute (721.67740s) stopped
T02 >> 1463161785.51402998 blocked summation (5905.40720s) started
T02 << 1463161786.54102707 blocked summation (5906.43420s) stopped
T02 >> 1463161786.55035090 Scalapack redistribute (721.67744s) started
T02 << 1463161786.83444405 Scalapack redistribute (721.96154s) stopped
T02 >> 1463161786.83697295 Redistribute (0.20330s) started
T02 << 1463161786.83781505 Redistribute (0.20414s) stopped
T02 >> 1463161788.69156408 Redistribute (0.20416s) started
T02 << 1463161788.69227409 Redistribute (0.20487s) stopped
T02 >> 1463161788.71469498 LCAO WFS Initialize (9975.65275s) started
T02 >> 1463161788.71478295 Density initialize from wavefunctions (1960.63733s) started
T02 >> 1463161788.72036791 Calculate density matrix (1345.00078s) started
T02 << 1463161798.66536593 Calculate density matrix (1354.94578s) stopped
T02 >> 1463161798.66547990 Construct density (180.30953s) started
T02 << 1463161799.98469400 Construct density (181.62875s) stopped
T02 >> 1463161799.99904203 Symmetrize density (0.01102s) started
T02 << 1463161799.99910998 Symmetrize density (0.01108s) stopped
T02 << 1463161803.23711610 Density initialize from wavefunctions (1975.15966s) stopped
T02 >> 1463161803.23743510 Hamiltonian (8013.99254s) started
T02 >> 1463161803.23745394 vbar (3.29309s) started
T02 << 1463161803.25943494 vbar (3.31507s) stopped
T02 >> 1463161803.25956607 XC 3D grid (3776.34990s) started
T02 >> 1463161803.73693705 van der Waals (3653.62086s) started
T02 >> 1463161803.84083891 semilocal (741.78118s) started
T02 << 1463161809.30416298 semilocal (747.24451s) stopped
T02 >> 1463161809.37396097 redistribute (363.34975s) started
T02 << 1463161810.28750896 redistribute (364.26330s) stopped
T02 >> 1463161810.28756189 libvdwxc nonlocal (2524.45622s) started
T02 << 1463161829.03810096 libvdwxc nonlocal (2543.20676s) stopped
T02 >> 1463161829.03818011 redistribute (364.26334s) started
T02 << 1463161830.71795201 redistribute (365.94311s) stopped
T02 << 1463161830.71963406 van der Waals (3680.60355s) stopped
T02 << 1463161831.13149095 XC 3D grid (3804.22183s) stopped
T02 >> 1463161831.13154101 Poisson (1366.70914s) started
T02 << 1463161840.75531006 Poisson (1376.33290s) stopped
T02 >> 1463161840.75540996 Hartree integrate/restrict (52.30340s) started
T02 << 1463161840.80548501 Hartree integrate/restrict (52.35347s) stopped
T02 >> 1463161840.80555010 Hartree integrate/restrict (52.35352s) started
T02 << 1463161841.12919903 Hartree integrate/restrict (52.67717s) stopped
T02 >> 1463161841.12928700 Atomic (1543.61487s) started
T02 >> 1463161841.13425207 XC Correction (0.00533s) started
T02 << 1463161841.13428307 XC Correction (0.00537s) stopped
T02 << 1463161853.80588889 Atomic (1556.29148s) stopped
T02 >> 1463161853.80614495 Communicate (1271.64703s) started
T02 << 1463161868.37148404 Communicate (1286.21237s) stopped
T02 << 1463161868.37152791 Hamiltonian (8079.12663s) stopped
T02 << 1463161868.37154293 LCAO WFS Initialize (10055.30960s) stopped
T02 << 1463161868.38484097 Initialization (20268.29103s) stopped
T02 >> 1463161868.41508389 SCF-cycle (90217.12173s) started
T02 >> 1463161868.41514897 LCAO eigensolver (48455.71804s) started
T02 >> 1463161868.41516304 Potential matrix (1010.15056s) started
T02 << 1463161869.82944703 Potential matrix (1011.56484s) stopped
T02 >> 1463161869.82954907 DistributedAtomicCorrection (563.11062s) started
T02 << 1463161870.61900711 DistributedAtomicCorrection (563.90008s) stopped
T02 >> 1463161870.61914897 Distribute overlap matrix (5102.10655s) started
T02 >> 1463161870.61917496 blocked summation (4104.62538s) started
T02 << 1463161878.13923097 blocked summation (4112.14544s) stopped
T02 >> 1463161878.14852810 Scalapack redistribute (990.70798s) started
T02 << 1463161878.43784308 Scalapack redistribute (990.99729s) stopped
T02 << 1463161878.43790698 Distribute overlap matrix (5109.92531s) stopped
T02 >> 1463161878.44328690 Blacs Orbital Layouts (39801.18276s) started
T02 >> 1463161878.45124698 General diagonalize (39578.65802s) started
T02 << 1463161936.70242596 General diagonalize (39636.90920s) stopped
T02 >> 1463161936.70247793 Redistribute coefs (3.47446s) started
T02 << 1463161936.70789003 Redistribute coefs (3.47987s) stopped
T02 >> 1463161936.70793796 Send coefs to domains (212.99753s) started
T02 << 1463161936.81655097 Send coefs to domains (213.10614s) stopped
T02 << 1463161936.81677103 Blacs Orbital Layouts (39859.55625s) stopped
T02 >> 1463161936.81680393 Calculate projections (1975.75139s) started
T02 << 1463161939.63154101 Calculate projections (1978.56613s) stopped
T02 << 1463161939.63190889 LCAO eigensolver (48526.93480s) stopped
T02 >> 1463161940.73837090 Density (10760.34428s) started
T02 >> 1463161940.73838806 Pseudo density (8888.04140s) started
T02 >> 1463161940.74113202 Calculate density matrix (8118.05457s) started
T02 << 1463161956.21202898 Calculate density matrix (8133.52547s) stopped
T02 >> 1463161956.21210504 Construct density (758.51659s) started
T02 << 1463161957.58339095 Construct density (759.88788s) stopped
T02 >> 1463161957.59776902 Symmetrize density (0.04686s) started
T02 << 1463161957.59783697 Symmetrize density (0.04693s) stopped
T02 << 1463161957.59973192 Pseudo density (8904.90274s) stopped
T02 >> 1463161957.59979892 Atomic density matrices (1639.57639s) started
T02 << 1463161960.52700591 Atomic density matrices (1642.50359s) stopped
T02 >> 1463161960.52706099 Multipole moments (7.82270s) started
T02 << 1463161960.54552794 Multipole moments (7.84117s) stopped
T02 >> 1463161960.54555297 Normalize (3.61292s) started
T02 << 1463161960.55144191 Normalize (3.61881s) stopped
T02 >> 1463161960.55151200 Mix (221.24263s) started
T02 << 1463161960.96092606 Mix (221.65204s) stopped
T02 << 1463161960.96097994 Density (10780.56689s) stopped
T02 >> 1463161960.96100903 Hamiltonian (30140.93551s) started
T02 >> 1463161960.96102500 vbar (13.68997s) started
T02 << 1463161960.99074793 vbar (13.71969s) stopped
T02 >> 1463161960.99082994 XC 3D grid (15756.96216s) started
T02 >> 1463161961.42004395 van der Waals (15245.46667s) started
T02 >> 1463161961.52350211 semilocal (3066.45835s) started
T02 << 1463161966.88533998 semilocal (3071.82019s) stopped
T02 >> 1463161966.95364308 redistribute (1554.21828s) started
T02 << 1463161967.97720790 redistribute (1555.24185s) stopped
T02 >> 1463161967.97738695 libvdwxc nonlocal (10524.41212s) started
T02 << 1463161986.82683301 libvdwxc nonlocal (10543.26156s) stopped
T02 >> 1463161986.82691908 redistribute (1555.24189s) started
T02 << 1463161988.49551511 redistribute (1556.91048s) stopped
T02 << 1463161988.49663806 van der Waals (15272.54327s) stopped
T02 << 1463161988.92356491 XC 3D grid (15784.89489s) stopped
T02 >> 1463161988.92361498 Poisson (2805.91265s) started
T02 << 1463161993.34269810 Poisson (2810.33173s) stopped
T02 >> 1463161993.34282589 Hartree integrate/restrict (216.81151s) started
T02 << 1463161993.38527203 Hartree integrate/restrict (216.85396s) stopped
T02 >> 1463161993.38537002 Hartree integrate/restrict (216.85403s) started
T02 << 1463161993.71308899 Hartree integrate/restrict (217.18175s) stopped
T02 >> 1463161993.71317410 Atomic (6151.00093s) started
T02 >> 1463161993.71708393 XC Correction (0.02114s) started
T02 << 1463161993.71711493 XC Correction (0.02117s) stopped
T02 << 1463162006.37132311 Atomic (6163.65908s) stopped
T02 >> 1463162006.37149000 Communicate (5196.38887s) started
T02 << 1463162020.82609200 Communicate (5210.84347s) stopped
T02 << 1463162020.82613492 Hamiltonian (30200.80063s) stopped
T02 >> 1463162020.82616210 LCAO eigensolver (48526.93481s) started
T02 >> 1463162020.82617688 Potential matrix (1011.56490s) started
T02 << 1463162022.24396896 Potential matrix (1012.98269s) stopped
T02 >> 1463162022.24407005 DistributedAtomicCorrection (563.90012s) started
T02 << 1463162023.02499390 DistributedAtomicCorrection (564.68105s) stopped
T02 >> 1463162023.02513194 Distribute overlap matrix (5109.92532s) started
T02 >> 1463162023.02515793 blocked summation (4112.14547s) started
T02 << 1463162030.56910491 blocked summation (4119.68942s) stopped
T02 >> 1463162030.57904601 Scalapack redistribute (990.99734s) started
T02 << 1463162030.86963797 Scalapack redistribute (991.28793s) stopped
T02 << 1463162030.86972904 Distribute overlap matrix (5117.76992s) stopped
T02 >> 1463162030.87380600 Blacs Orbital Layouts (39859.55627s) started
T02 >> 1463162030.88171005 General diagonalize (39636.90924s) started
T02 << 1463162088.14194393 General diagonalize (39694.16947s) stopped
T02 >> 1463162088.14198995 Redistribute coefs (3.47991s) started
T02 << 1463162088.14723802 Redistribute coefs (3.48516s) stopped
T02 >> 1463162088.14727807 Send coefs to domains (213.10619s) started
T02 << 1463162088.26540089 Send coefs to domains (213.22432s) stopped
T02 << 1463162088.26569390 Blacs Orbital Layouts (39916.94816s) stopped
T02 >> 1463162088.26573491 Calculate projections (1978.56619s) started
T02 << 1463162091.10085893 Calculate projections (1981.40132s) stopped
T02 << 1463162091.10108900 LCAO eigensolver (48597.20974s) stopped
T02 >> 1463162092.19506001 Density (10780.56690s) started
T02 >> 1463162092.19507599 Pseudo density (8904.90279s) started
T02 >> 1463162092.19862700 Calculate density matrix (8133.52552s) started
T02 << 1463162106.55617309 Calculate density matrix (8147.88306s) stopped
T02 >> 1463162106.55623293 Construct density (759.88794s) started
T02 << 1463162107.92639804 Construct density (761.25811s) stopped
T02 >> 1463162107.94204807 Symmetrize density (0.04694s) started
T02 << 1463162107.94210410 Symmetrize density (0.04700s) stopped
T02 << 1463162107.94439411 Pseudo density (8920.65211s) stopped
T02 >> 1463162107.94444799 Atomic density matrices (1642.50362s) started
T02 << 1463162110.83250999 Atomic density matrices (1645.39168s) stopped
T02 >> 1463162110.83256006 Multipole moments (7.84119s) started
T02 << 1463162110.84949994 Multipole moments (7.85813s) stopped
T02 >> 1463162110.84952402 Normalize (3.61886s) started
T02 << 1463162110.85687494 Normalize (3.62621s) stopped
T02 >> 1463162110.85691404 Mix (221.65209s) started
T02 << 1463162111.25813007 Mix (222.05331s) stopped
T02 << 1463162111.25818896 Density (10799.63003s) stopped
T02 >> 1463162111.25821710 Hamiltonian (30200.80064s) started
T02 >> 1463162111.25823092 vbar (13.71973s) started
T02 << 1463162111.28099298 vbar (13.74249s) stopped
T02 >> 1463162111.28111506 XC 3D grid (15784.89493s) started
T02 >> 1463162111.73565698 van der Waals (15272.54329s) started
T02 >> 1463162111.84438896 semilocal (3071.82034s) started
T02 << 1463162117.30673003 semilocal (3077.28268s) stopped
T02 >> 1463162117.37267995 redistribute (1556.91055s) started
T02 << 1463162118.29550695 redistribute (1557.83337s) stopped
T02 >> 1463162118.29563689 libvdwxc nonlocal (10543.26162s) started
T02 << 1463162136.90003395 libvdwxc nonlocal (10561.86602s) stopped
T02 >> 1463162136.90008712 redistribute (1557.83340s) started
T02 << 1463162138.72708893 redistribute (1559.66041s) stopped
T02 << 1463162138.72823191 van der Waals (15299.53587s) stopped
T02 << 1463162139.15280199 XC 3D grid (15812.76662s) stopped
T02 >> 1463162139.15284395 Poisson (2810.33183s) started
T02 << 1463162143.55626202 Poisson (2814.73524s) stopped
T02 >> 1463162143.55632496 Hartree integrate/restrict (217.18178s) started
T02 << 1463162143.59333205 Hartree integrate/restrict (217.21879s) stopped
T02 >> 1463162143.59338808 Hartree integrate/restrict (217.21882s) started
T02 << 1463162143.94421506 Hartree integrate/restrict (217.56965s) stopped
T02 >> 1463162143.94429493 Atomic (6163.65911s) started
T02 >> 1463162143.94713712 XC Correction (0.02119s) started
T02 << 1463162143.94715595 XC Correction (0.02120s) stopped
T02 << 1463162156.61435103 Atomic (6176.32916s) stopped
T02 >> 1463162156.61447406 Communicate (5210.84350s) started
T02 << 1463162171.15718198 Communicate (5225.38621s) stopped
T02 << 1463162171.15721893 Hamiltonian (30260.69965s) stopped
T02 >> 1463162171.15724397 LCAO eigensolver (48597.20976s) started
T02 >> 1463162171.15725708 Potential matrix (1012.98275s) started
T02 << 1463162172.58443594 Potential matrix (1014.40993s) stopped
T02 >> 1463162172.58450508 DistributedAtomicCorrection (564.68109s) started
T02 << 1463162173.35631299 DistributedAtomicCorrection (565.45290s) stopped
T02 >> 1463162173.35641193 Distribute overlap matrix (5117.76993s) started
T02 >> 1463162173.35643506 blocked summation (4119.68946s) started
T02 << 1463162180.98031592 blocked summation (4127.31334s) stopped
T02 >> 1463162180.98937511 Scalapack redistribute (991.28797s) started
T02 << 1463162181.26610208 Scalapack redistribute (991.56470s) stopped
T02 << 1463162181.26617289 Distribute overlap matrix (5125.67969s) stopped
T02 >> 1463162181.27079511 Blacs Orbital Layouts (39916.94818s) started
T02 >> 1463162181.27858090 General diagonalize (39694.16951s) started
T02 << 1463162238.50576901 General diagonalize (39751.39670s) stopped
T02 >> 1463162238.50581193 Redistribute coefs (3.48519s) started
T02 << 1463162238.51059103 Redistribute coefs (3.48997s) stopped
T02 >> 1463162238.51063991 Send coefs to domains (213.22435s) started
T02 << 1463162238.65471292 Send coefs to domains (213.36842s) stopped
T02 << 1463162238.65491796 Blacs Orbital Layouts (39974.33230s) stopped
T02 >> 1463162238.65495706 Calculate projections (1981.40137s) started
T02 << 1463162241.48785996 Calculate projections (1984.23427s) stopped
T02 << 1463162241.48803997 LCAO eigensolver (48667.54056s) stopped
T02 >> 1463162242.57104397 Density (10799.63004s) started
T02 >> 1463162242.57105994 Pseudo density (8920.65216s) started
T02 >> 1463162242.57371497 Calculate density matrix (8147.88310s) started
T02 << 1463162257.25301504 Calculate density matrix (8162.56240s) stopped
T02 >> 1463162257.25307107 Construct density (761.25815s) started
T02 << 1463162258.63108301 Construct density (762.63616s) stopped
T02 >> 1463162258.64724994 Symmetrize density (0.04702s) started
T02 << 1463162258.64730692 Symmetrize density (0.04707s) stopped
T02 << 1463162258.64958501 Pseudo density (8936.73068s) stopped
T02 >> 1463162258.64964509 Atomic density matrices (1645.39171s) started
T02 << 1463162261.49255610 Atomic density matrices (1648.23462s) stopped
T02 >> 1463162261.49260712 Multipole moments (7.85814s) started
T02 << 1463162261.50956702 Multipole moments (7.87510s) stopped
T02 >> 1463162261.50959206 Normalize (3.62624s) started
T02 << 1463162261.51689601 Normalize (3.63354s) stopped
T02 >> 1463162261.51694798 Mix (222.05337s) started
T02 << 1463162261.88583899 Mix (222.42226s) stopped
T02 << 1463162261.88590598 Density (10818.94490s) stopped
T02 >> 1463162261.88593292 Hamiltonian (30260.69966s) started
T02 >> 1463162261.88594794 vbar (13.74256s) started
T02 << 1463162261.90430903 vbar (13.76092s) stopped
T02 >> 1463162261.90439606 XC 3D grid (15812.76665s) started
T02 >> 1463162262.42896104 van der Waals (15299.53589s) started
T02 >> 1463162262.53606510 semilocal (3077.28273s) started
T02 << 1463162267.87365794 semilocal (3082.62032s) stopped
T02 >> 1463162267.94620609 redistribute (1559.66044s) started
T02 << 1463162268.97884107 redistribute (1560.69308s) stopped
T02 >> 1463162268.97911501 libvdwxc nonlocal (10561.86606s) started
T02 << 1463162287.16845798 libvdwxc nonlocal (10580.05540s) stopped
T02 >> 1463162287.16851902 redistribute (1560.69311s) started
T02 << 1463162289.05606890 redistribute (1562.58066s) stopped
T02 << 1463162289.05729604 van der Waals (15326.16423s) stopped
T02 << 1463162289.48774195 XC 3D grid (15840.35000s) stopped
T02 >> 1463162289.48778701 Poisson (2814.73529s) started
T02 << 1463162293.89330006 Poisson (2819.14080s) stopped
T02 >> 1463162293.89339089 Hartree integrate/restrict (217.56968s) started
T02 << 1463162293.93023109 Hartree integrate/restrict (217.60652s) stopped
T02 >> 1463162293.93029308 Hartree integrate/restrict (217.60656s) started
T02 << 1463162294.30328798 Hartree integrate/restrict (217.97956s) stopped
T02 >> 1463162294.30336404 Atomic (6176.32918s) started
T02 >> 1463162294.30621505 XC Correction (0.02122s) started
T02 << 1463162294.30623889 XC Correction (0.02124s) stopped
T02 << 1463162306.91501093 Atomic (6188.94083s) stopped
T02 >> 1463162306.91513705 Communicate (5225.38623s) started
T02 << 1463162321.47057700 Communicate (5239.94167s) stopped
T02 << 1463162321.47061706 Hamiltonian (30320.28434s) stopped
T02 >> 1463162321.47064495 LCAO eigensolver (48667.54057s) started
T02 >> 1463162321.47065806 Potential matrix (1014.40997s) started
T02 << 1463162322.89288998 Potential matrix (1015.83220s) stopped
T02 >> 1463162322.89295912 DistributedAtomicCorrection (565.45293s) started
T02 << 1463162323.68547893 DistributedAtomicCorrection (566.24545s) stopped
T02 >> 1463162323.68558788 Distribute overlap matrix (5125.67971s) started
T02 >> 1463162323.68561101 blocked summation (4127.31337s) started
T02 << 1463162331.24942493 blocked summation (4134.87719s) stopped
T02 >> 1463162331.25886798 Scalapack redistribute (991.56474s) started
T02 << 1463162331.55097795 Scalapack redistribute (991.85685s) stopped
T02 << 1463162331.55107188 Distribute overlap matrix (5133.54519s) stopped
T02 >> 1463162331.55538702 Blacs Orbital Layouts (39974.33232s) started
T02 >> 1463162331.56327510 General diagonalize (39751.39673s) started
T02 << 1463162388.10678792 General diagonalize (39807.94025s) stopped
T02 >> 1463162388.10683203 Redistribute coefs (3.49000s) started
T02 << 1463162388.11179590 Redistribute coefs (3.49497s) stopped
T02 >> 1463162388.11185694 Send coefs to domains (213.36846s) started
T02 << 1463162388.25993109 Send coefs to domains (213.51653s) stopped
T02 << 1463162388.26017499 Blacs Orbital Layouts (40031.03711s) stopped
T02 >> 1463162388.26021600 Calculate projections (1984.23432s) started
T02 << 1463162391.09627390 Calculate projections (1987.07038s) stopped
T02 << 1463162391.09661603 LCAO eigensolver (48737.16655s) stopped
T02 >> 1463162392.16515708 Density (10818.94492s) started
T02 >> 1463162392.16517210 Pseudo density (8936.73073s) started
T02 >> 1463162392.16845489 Calculate density matrix (8162.56244s) started
T02 << 1463162406.66769099 Calculate density matrix (8177.06167s) stopped
T02 >> 1463162406.66774392 Construct density (762.63621s) started
T02 << 1463162408.04151893 Construct density (764.00999s) stopped
T02 >> 1463162408.05788398 Symmetrize density (0.04709s) started
T02 << 1463162408.05794096 Symmetrize density (0.04715s) stopped
T02 << 1463162408.06021810 Pseudo density (8952.62577s) stopped
T02 >> 1463162408.06027389 Atomic density matrices (1648.23465s) started
T02 << 1463162410.93735909 Atomic density matrices (1651.11173s) stopped
T02 >> 1463162410.93740892 Multipole moments (7.87512s) started
T02 << 1463162410.95460510 Multipole moments (7.89232s) stopped
T02 >> 1463162410.95463109 Normalize (3.63358s) started
T02 << 1463162410.96319103 Normalize (3.64214s) stopped
T02 >> 1463162410.96323299 Mix (222.42232s) started
T02 << 1463162411.36989903 Mix (222.82899s) stopped
T02 << 1463162411.36995506 Density (10838.14972s) stopped
T02 >> 1463162411.36998200 Hamiltonian (30320.28436s) started
T02 >> 1463162411.36999702 vbar (13.76096s) started
T02 << 1463162411.39030504 vbar (13.78127s) stopped
T02 >> 1463162411.39042711 XC 3D grid (15840.35003s) started
T02 >> 1463162411.84770489 van der Waals (15326.16426s) started
T02 >> 1463162411.95365500 semilocal (3082.62039s) started
T02 << 1463162417.33406305 semilocal (3088.00079s) stopped
T02 >> 1463162417.40326095 redistribute (1562.58070s) started
T02 << 1463162418.42168403 redistribute (1563.59912s) stopped
T02 >> 1463162418.42180705 libvdwxc nonlocal (10580.05544s) started
T02 << 1463162436.97435498 libvdwxc nonlocal (10598.60799s) stopped
T02 >> 1463162436.97442698 redistribute (1563.59915s) started
T02 << 1463162438.84838104 redistribute (1565.47311s) stopped
T02 << 1463162438.84962392 van der Waals (15353.16618s) stopped
T02 << 1463162439.27050090 XC 3D grid (15868.23011s) stopped
T02 >> 1463162439.27054906 Poisson (2819.14086s) started
T02 << 1463162443.66986394 Poisson (2823.54018s) stopped
T02 >> 1463162443.66996598 Hartree integrate/restrict (217.97959s) started
T02 << 1463162443.70522809 Hartree integrate/restrict (218.01485s) stopped
T02 >> 1463162443.70536709 Hartree integrate/restrict (218.01495s) started
T02 << 1463162444.07186389 Hartree integrate/restrict (218.38145s) stopped
T02 >> 1463162444.07193708 Atomic (6188.94085s) started
T02 >> 1463162444.07470989 XC Correction (0.02125s) started
T02 << 1463162444.07472992 XC Correction (0.02127s) stopped
T02 << 1463162456.22573900 Atomic (6201.09466s) stopped
T02 >> 1463162456.22586107 Communicate (5239.94170s) started
T02 << 1463162470.71527100 Communicate (5254.43111s) stopped
T02 << 1463162470.71531105 Hamiltonian (30379.62969s) stopped
T02 >> 1463162470.71533608 LCAO eigensolver (48737.16657s) started
T02 >> 1463162470.71534896 Potential matrix (1015.83224s) started
T02 << 1463162472.13056493 Potential matrix (1017.24746s) stopped
T02 >> 1463162472.13065410 DistributedAtomicCorrection (566.24549s) started
T02 << 1463162472.90949988 DistributedAtomicCorrection (567.02434s) stopped
T02 >> 1463162472.90960312 Distribute overlap matrix (5133.54520s) started
T02 >> 1463162472.90963006 blocked summation (4134.87722s) started
T02 << 1463162480.43048906 blocked summation (4142.39808s) stopped
T02 >> 1463162480.44033504 Scalapack redistribute (991.85691s) started
T02 << 1463162480.72688890 Scalapack redistribute (992.14346s) stopped
T02 << 1463162480.72697592 Distribute overlap matrix (5141.36258s) stopped
T02 >> 1463162480.73147011 Blacs Orbital Layouts (40031.03713s) started
T02 >> 1463162480.73954701 General diagonalize (39807.94028s) started
T02 << 1463162536.21615291 General diagonalize (39863.41689s) stopped
T02 >> 1463162536.21619511 Redistribute coefs (3.49502s) started
T02 << 1463162536.22107005 Redistribute coefs (3.49989s) stopped
T02 >> 1463162536.22110891 Send coefs to domains (213.51657s) started
T02 << 1463162536.44938898 Send coefs to domains (213.74485s) stopped
T02 << 1463162536.44963193 Blacs Orbital Layouts (40086.75529s) stopped
T02 >> 1463162536.44967794 Calculate projections (1987.07043s) started
T02 << 1463162539.28492904 Calculate projections (1989.90568s) stopped
T02 << 1463162539.28527308 LCAO eigensolver (48805.73650s) stopped
T02 << 1463162540.35163903 SCF-cycle (90889.05828s) stopped
T02 >> 1463162544.96771502 Force calculation (11826.28498s) started
T02 >> 1463162544.96775103 LCAO forces (9524.65281s) started
T02 >> 1463162544.96808791 Initial (0.00309s) started
T02 << 1463162544.96809793 Initial (0.00310s) stopped
T02 >> 1463162544.97574210 Get density matrix (5078.79555s) started
T02 << 1463162554.17342401 Get density matrix (5087.99323s) stopped
T02 >> 1463162554.17347193 Potential (1321.37280s) started
T02 << 1463162563.81212401 Potential (1331.01145s) stopped
T02 >> 1463162563.81218505 Get density matrix (5087.99327s) started
T02 << 1463162591.89778090 Get density matrix (5116.07887s) stopped
T02 >> 1463162591.89789510 Prepare TCI loop (382.95099s) started
T02 >> 1463162591.89832091 Get neighbors (297.04165s) started
T02 << 1463162594.01104903 Get neighbors (299.15438s) stopped
T02 >> 1463162594.01203799 broadcast dH (85.74791s) started
T02 << 1463162595.21617699 broadcast dH (86.95205s) stopped
T02 << 1463162595.21622109 Prepare TCI loop (386.26932s) stopped
T02 >> 1463162595.21623993 Not so complicated loop (879.41202s) started
T02 << 1463162601.52749991 Not so complicated loop (885.72328s) stopped
T02 >> 1463162601.65193200 Complicated loop (1840.96737s) started
T02 << 1463162615.06796288 Complicated loop (1854.38340s) stopped
T02 >> 1463162615.07957292 Wait for sum (0.01492s) started
T02 << 1463162615.07967210 Wait for sum (0.01502s) stopped
T02 << 1463162615.07968712 LCAO forces (9594.76475s) stopped
T02 << 1463162632.54767799 Force calculation (11913.86494s) stopped
T02 >> 1463162632.56692290 Initialization (20268.29105s) started
T02 << 1463162632.56710792 Initialization (20268.29124s) stopped
T02 >> 1463162632.56736302 Initialization (20268.29125s) started
T02 << 1463162632.56750011 Initialization (20268.29139s) stopped
T02 >> 1463162632.56763792 Initialization (20268.29141s) started
T02 << 1463162632.56777310 Initialization (20268.29154s) stopped
T02 >> 1463162652.88815498 Initialization (20268.29156s) started
T02 >> 1463162653.05174994 Basic WFS set positions (20.39683s) started
T02 >> 1463162653.05177498 Redistribute (0.05369s) started
T02 << 1463162653.05191112 Redistribute (0.05383s) stopped
T02 << 1463162653.23121190 Basic WFS set positions (20.57629s) stopped
T02 >> 1463162653.23125601 Basis functions set positions (314.74310s) started
T02 << 1463162655.68749595 Basis functions set positions (317.19934s) stopped
T02 >> 1463162655.69200802 TCI: Calculate S, T, P (2972.44485s) started
T02 << 1463162679.95797992 TCI: Calculate S, T, P (2996.71083s) stopped
T02 >> 1463162679.95808005 blocked summation (5906.43424s) started
T02 << 1463162732.75832009 blocked summation (5959.23448s) stopped
T02 >> 1463162732.76711893 Scalapack redistribute (721.96159s) started
T02 << 1463162736.41626596 Scalapack redistribute (725.61074s) stopped
T02 >> 1463162736.41730094 blocked summation (5959.23451s) started
T02 << 1463162737.41641998 blocked summation (5960.23363s) stopped
T02 >> 1463162737.42567706 Scalapack redistribute (725.61080s) started
T02 << 1463162737.78284907 Scalapack redistribute (725.96797s) stopped
T02 >> 1463162737.78482294 Redistribute (0.20488s) started
T02 << 1463162737.78561091 Redistribute (0.20567s) stopped
T02 >> 1463162739.77382588 Redistribute (0.20569s) started
T02 << 1463162739.77443099 Redistribute (0.20630s) stopped
T02 >> 1463162739.78872108 LCAO WFS Initialize (10055.30962s) started
T02 >> 1463162739.78878689 Density initialize from wavefunctions (1975.15972s) started
T02 >> 1463162739.79571009 Calculate density matrix (1354.94586s) started
T02 << 1463162749.72371507 Calculate density matrix (1364.87387s) stopped
T02 >> 1463162749.72377896 Construct density (181.62881s) started
T02 << 1463162751.04437590 Construct density (182.94940s) stopped
T02 >> 1463162751.05889702 Symmetrize density (0.01110s) started
T02 << 1463162751.05895305 Symmetrize density (0.01116s) stopped
T02 << 1463162754.30034709 Density initialize from wavefunctions (1989.67128s) stopped
T02 >> 1463162754.30067205 Hamiltonian (8079.12665s) started
T02 >> 1463162754.30072904 vbar (3.31514s) started
T02 << 1463162754.32463694 vbar (3.33905s) stopped
T02 >> 1463162754.32474709 XC 3D grid (3804.22187s) started
T02 >> 1463162754.80141401 van der Waals (3680.60362s) started
T02 >> 1463162754.90726399 semilocal (747.24455s) started
T02 << 1463162760.36338711 semilocal (752.70068s) stopped
T02 >> 1463162760.43142509 redistribute (365.94318s) started
T02 << 1463162761.35654593 redistribute (366.86830s) stopped
T02 >> 1463162761.35659599 libvdwxc nonlocal (2543.20682s) started
T02 << 1463162779.54470396 libvdwxc nonlocal (2561.39493s) stopped
T02 >> 1463162779.54476690 redistribute (366.86834s) started
T02 << 1463162781.40106511 redistribute (368.72464s) stopped
T02 << 1463162781.40351892 van der Waals (3707.20573s) stopped
T02 << 1463162781.81167412 XC 3D grid (3831.70879s) stopped
T02 >> 1463162781.81171489 Poisson (1376.33298s) started
T02 << 1463162791.10078311 Poisson (1385.62205s) stopped
T02 >> 1463162791.10083389 Hartree integrate/restrict (52.67720s) started
T02 << 1463162791.13840389 Hartree integrate/restrict (52.71477s) stopped
T02 >> 1463162791.13849711 Hartree integrate/restrict (52.71484s) started
T02 << 1463162791.46863198 Hartree integrate/restrict (53.04498s) stopped
T02 >> 1463162791.46870494 Atomic (1556.29150s) started
T02 >> 1463162791.47231388 XC Correction (0.00538s) started
T02 << 1463162791.47234011 XC Correction (0.00541s) stopped
T02 << 1463162804.94025302 Atomic (1569.76305s) stopped
T02 >> 1463162804.94044590 Communicate (1286.21240s) started
T02 << 1463162818.27442288 Communicate (1299.54638s) stopped
T02 << 1463162818.27446103 Hamiltonian (8143.10044s) stopped
T02 << 1463162818.27447510 LCAO WFS Initialize (10133.79537s) stopped
T02 << 1463162818.28701305 Initialization (20433.69042s) stopped
T02 >> 1463162818.31495905 SCF-cycle (90889.05830s) started
T02 >> 1463162818.31501389 LCAO eigensolver (48805.73652s) started
T02 >> 1463162818.31502795 Potential matrix (1017.24751s) started
T02 << 1463162819.73648810 Potential matrix (1018.66897s) stopped
T02 >> 1463162819.73656511 DistributedAtomicCorrection (567.02437s) started
T02 << 1463162820.53179097 DistributedAtomicCorrection (567.81960s) stopped
T02 >> 1463162820.53187895 Distribute overlap matrix (5141.36259s) started
T02 >> 1463162820.53190303 blocked summation (4142.39811s) started
T02 << 1463162827.46758795 blocked summation (4149.33380s) stopped
T02 >> 1463162827.47715592 Scalapack redistribute (992.14351s) started
T02 << 1463162828.01520705 Scalapack redistribute (992.68156s) stopped
T02 << 1463162828.01528406 Distribute overlap matrix (5148.84599s) stopped
T02 >> 1463162828.01951599 Blacs Orbital Layouts (40086.75531s) started
T02 >> 1463162828.02778006 General diagonalize (39863.41692s) started
T02 << 1463162883.42825294 General diagonalize (39918.81740s) stopped
T02 >> 1463162883.42830706 Redistribute coefs (3.49992s) started
T02 << 1463162883.43400502 Redistribute coefs (3.50562s) stopped
T02 >> 1463162883.43405199 Send coefs to domains (213.74489s) started
T02 << 1463162883.74530196 Send coefs to domains (214.05614s) stopped
T02 << 1463162883.74584794 Blacs Orbital Layouts (40142.48164s) stopped
T02 >> 1463162883.74588394 Calculate projections (1989.90573s) started
T02 << 1463162886.57088590 Calculate projections (1992.73073s) stopped
T02 << 1463162886.57130909 LCAO eigensolver (48873.99282s) stopped
T02 >> 1463162887.63876510 Density (10838.14973s) started
T02 >> 1463162887.63878202 Pseudo density (8952.62582s) started
T02 >> 1463162887.64166594 Calculate density matrix (8177.06171s) started
T02 << 1463162901.97171807 Calculate density matrix (8191.39176s) stopped
T02 >> 1463162901.97181106 Construct density (764.01004s) started
T02 << 1463162903.29324698 Construct density (765.33147s) stopped
T02 >> 1463162903.30969095 Symmetrize density (0.04716s) started
T02 << 1463162903.30976009 Symmetrize density (0.04723s) stopped
T02 << 1463162903.31207800 Pseudo density (8968.29912s) stopped
T02 >> 1463162903.31214309 Atomic density matrices (1651.11176s) started
T02 << 1463162906.25403094 Atomic density matrices (1654.05364s) stopped
T02 >> 1463162906.25408697 Multipole moments (7.89234s) started
T02 << 1463162906.27084804 Multipole moments (7.90910s) stopped
T02 >> 1463162906.27087212 Normalize (3.64217s) started
T02 << 1463162906.27728009 Normalize (3.64858s) stopped
T02 >> 1463162906.27732706 Mix (222.82904s) started
T02 << 1463162906.63074207 Mix (223.18246s) stopped
T02 << 1463162906.63081098 Density (10857.14178s) stopped
T02 >> 1463162906.63084698 Hamiltonian (30379.62970s) started
T02 >> 1463162906.63086510 vbar (13.78134s) started
T02 << 1463162906.65779495 vbar (13.80827s) stopped
T02 >> 1463162906.65792704 XC 3D grid (15868.23014s) started
T02 >> 1463162907.15233111 van der Waals (15353.16623s) started
T02 >> 1463162907.25869012 semilocal (3088.00089s) started
T02 << 1463162912.71706390 semilocal (3093.45927s) stopped
T02 >> 1463162912.78472495 redistribute (1565.47315s) started
T02 << 1463162913.75417089 redistribute (1566.44260s) stopped
T02 >> 1463162913.75433803 libvdwxc nonlocal (10598.60804s) started
T02 << 1463162932.35644507 libvdwxc nonlocal (10617.21015s) stopped
T02 >> 1463162932.35651398 redistribute (1566.44264s) started
T02 << 1463162933.92849207 redistribute (1568.01461s) stopped
T02 << 1463162933.92988801 van der Waals (15379.94379s) stopped
T02 << 1463162934.34170794 XC 3D grid (15895.91392s) stopped
T02 >> 1463162934.34175801 Poisson (2823.54026s) started
T02 << 1463162938.72468996 Poisson (2827.92319s) stopped
T02 >> 1463162938.72476196 Hartree integrate/restrict (218.38148s) started
T02 << 1463162938.76630497 Hartree integrate/restrict (218.42302s) stopped
T02 >> 1463162938.76635599 Hartree integrate/restrict (218.42306s) started
T02 << 1463162939.09931207 Hartree integrate/restrict (218.75601s) stopped
T02 >> 1463162939.09939504 Atomic (6201.09468s) started
T02 >> 1463162939.10312700 XC Correction (0.02129s) started
T02 << 1463162939.10315895 XC Correction (0.02132s) stopped
T02 << 1463162952.59443402 Atomic (6214.58972s) stopped
T02 >> 1463162952.59460711 Communicate (5254.43114s) started
T02 << 1463162965.90730000 Communicate (5267.74383s) stopped
T02 << 1463162965.90734410 Hamiltonian (30438.90620s) stopped
T02 >> 1463162965.90737295 LCAO eigensolver (48873.99284s) started
T02 >> 1463162965.90738797 Potential matrix (1018.66901s) started
T02 << 1463162967.32883191 Potential matrix (1020.09046s) stopped
T02 >> 1463162967.32893205 DistributedAtomicCorrection (567.81964s) started
T02 << 1463162968.12867904 DistributedAtomicCorrection (568.61938s) stopped
T02 >> 1463162968.12877607 Distribute overlap matrix (5148.84601s) started
T02 >> 1463162968.12880206 blocked summation (4149.33383s) started
T02 << 1463162975.02389598 blocked summation (4156.22892s) stopped
T02 >> 1463162975.03311896 Scalapack redistribute (992.68162s) started
T02 << 1463162975.58864403 Scalapack redistribute (993.23715s) stopped
T02 << 1463162975.58873296 Distribute overlap matrix (5156.30596s) stopped
T02 >> 1463162975.59325910 Blacs Orbital Layouts (40142.48166s) started
T02 >> 1463162975.60200906 General diagonalize (39918.81744s) started
T02 << 1463163031.56729102 General diagonalize (39974.78273s) stopped
T02 >> 1463163031.56734300 Redistribute coefs (3.50566s) started
T02 << 1463163031.57268596 Redistribute coefs (3.51100s) stopped
T02 >> 1463163031.57275009 Send coefs to domains (214.05621s) started
T02 << 1463163031.88344193 Send coefs to domains (214.36690s) stopped
T02 << 1463163031.88383698 Blacs Orbital Layouts (40198.77224s) stopped
T02 >> 1463163031.88387990 Calculate projections (1992.73079s) started
T02 << 1463163034.71206594 Calculate projections (1995.55898s) stopped
T02 << 1463163034.71243405 LCAO eigensolver (48942.79790s) stopped
T02 >> 1463163035.77265191 Density (10857.14179s) started
T02 >> 1463163035.77267003 Pseudo density (8968.29917s) started
T02 >> 1463163035.77526402 Calculate density matrix (8191.39182s) started
T02 << 1463163050.13670993 Calculate density matrix (8205.75327s) stopped
T02 >> 1463163050.13677311 Construct density (765.33154s) started
T02 << 1463163051.46145606 Construct density (766.65622s) stopped
T02 >> 1463163051.47781992 Symmetrize density (0.04725s) started
T02 << 1463163051.47788811 Symmetrize density (0.04732s) stopped
T02 << 1463163051.48017001 Pseudo density (8984.00667s) stopped
T02 >> 1463163051.48023796 Atomic density matrices (1654.05367s) started
T02 << 1463163054.36986399 Atomic density matrices (1656.94330s) stopped
T02 >> 1463163054.36991906 Multipole moments (7.90911s) started
T02 << 1463163054.38678694 Multipole moments (7.92598s) stopped
T02 >> 1463163054.38681197 Normalize (3.64861s) started
T02 << 1463163054.39321804 Normalize (3.65502s) stopped
T02 >> 1463163054.39326692 Mix (223.18252s) started
T02 << 1463163054.81082702 Mix (223.60008s) stopped
T02 << 1463163054.81087899 Density (10876.18002s) stopped
T02 >> 1463163054.81090808 Hamiltonian (30438.90621s) started
T02 >> 1463163054.81092310 vbar (13.80835s) started
T02 << 1463163054.83365011 vbar (13.83108s) stopped
T02 >> 1463163054.83376789 XC 3D grid (15895.91396s) started
T02 >> 1463163055.28327489 van der Waals (15379.94387s) started
T02 >> 1463163055.38888407 semilocal (3093.45936s) started
T02 << 1463163060.86107612 semilocal (3098.93156s) stopped
T02 >> 1463163060.93047595 redistribute (1568.01466s) started
T02 << 1463163061.84898901 redistribute (1568.93318s) stopped
T02 >> 1463163061.84916592 libvdwxc nonlocal (10617.21020s) started
T02 << 1463163080.69876909 libvdwxc nonlocal (10636.05980s) stopped
T02 >> 1463163080.69884992 redistribute (1568.93322s) started
T02 << 1463163082.32159209 redistribute (1570.55596s) stopped
T02 << 1463163082.32340288 van der Waals (15406.98400s) stopped
T02 << 1463163082.73145890 XC 3D grid (15923.81165s) stopped
T02 >> 1463163082.73150706 Poisson (2827.92324s) started
T02 << 1463163087.12955403 Poisson (2832.32129s) stopped
T02 >> 1463163087.12966204 Hartree integrate/restrict (218.75605s) started
T02 << 1463163087.17112899 Hartree integrate/restrict (218.79751s) stopped
T02 >> 1463163087.17118812 Hartree integrate/restrict (218.79755s) started
T02 << 1463163087.50966692 Hartree integrate/restrict (219.13603s) stopped
T02 >> 1463163087.50974011 Atomic (6214.58975s) started
T02 >> 1463163087.51265907 XC Correction (0.02133s) started
T02 << 1463163087.51268411 XC Correction (0.02136s) stopped
T02 << 1463163101.00752592 Atomic (6228.08753s) stopped
T02 >> 1463163101.00765491 Communicate (5267.74386s) started
T02 << 1463163114.50076890 Communicate (5281.23698s) stopped
T02 << 1463163114.50080490 Hamiltonian (30498.59611s) stopped
T02 >> 1463163114.50082898 LCAO eigensolver (48942.79792s) started
T02 >> 1463163114.50084090 Potential matrix (1020.09051s) started
T02 << 1463163115.91932893 Potential matrix (1021.50900s) stopped
T02 >> 1463163115.91939902 DistributedAtomicCorrection (568.61943s) started
T02 << 1463163116.70853209 DistributedAtomicCorrection (569.40856s) stopped
T02 >> 1463163116.70861506 Distribute overlap matrix (5156.30598s) started
T02 >> 1463163116.70863891 blocked summation (4156.22896s) started
T02 << 1463163123.68335891 blocked summation (4163.20368s) stopped
T02 >> 1463163123.69247890 Scalapack redistribute (993.23719s) started
T02 << 1463163124.14507198 Scalapack redistribute (993.68978s) stopped
T02 << 1463163124.14515209 Distribute overlap matrix (5163.74251s) stopped
T02 >> 1463163124.14952207 Blacs Orbital Layouts (40198.77225s) started
T02 >> 1463163124.15775609 General diagonalize (39974.78277s) started
T02 << 1463163181.45862103 General diagonalize (40032.08363s) stopped
T02 >> 1463163181.45866609 Redistribute coefs (3.51105s) started
T02 << 1463163181.46354890 Redistribute coefs (3.51593s) stopped
T02 >> 1463163181.46358895 Send coefs to domains (214.36695s) started
T02 << 1463163181.88659811 Send coefs to domains (214.78996s) stopped
T02 << 1463163181.88699794 Blacs Orbital Layouts (40256.50973s) stopped
T02 >> 1463163181.88703704 Calculate projections (1995.55904s) started
T02 << 1463163184.72034097 Calculate projections (1998.39234s) stopped
T02 << 1463163184.72068310 LCAO eigensolver (49013.01777s) stopped
T02 >> 1463163185.77845311 Density (10876.18003s) started
T02 >> 1463163185.77846694 Pseudo density (8984.00672s) started
T02 >> 1463163185.78090000 Calculate density matrix (8205.75331s) started
T02 << 1463163200.19825196 Calculate density matrix (8220.17066s) stopped
T02 >> 1463163200.19832301 Construct density (766.65628s) started
T02 << 1463163201.52515697 Construct density (767.98312s) stopped
T02 >> 1463163201.53975201 Symmetrize density (0.04734s) started
T02 << 1463163201.53980803 Symmetrize density (0.04739s) stopped
T02 << 1463163201.54178810 Pseudo density (8999.77004s) stopped
T02 >> 1463163201.54184508 Atomic density matrices (1656.94333s) started
T02 << 1463163204.42383099 Atomic density matrices (1659.82531s) stopped
T02 >> 1463163204.42388105 Multipole moments (7.92600s) started
T02 << 1463163204.44075799 Multipole moments (7.94287s) stopped
T02 >> 1463163204.44078112 Normalize (3.65505s) started
T02 << 1463163204.44657111 Normalize (3.66084s) stopped
T02 >> 1463163204.44662189 Mix (223.60013s) started
T02 << 1463163204.84310889 Mix (223.99662s) stopped
T02 << 1463163204.84317303 Density (10895.24475s) stopped
T02 >> 1463163204.84320307 Hamiltonian (30498.59612s) started
T02 >> 1463163204.84321809 vbar (13.83115s) started
T02 << 1463163204.86009312 vbar (13.84802s) stopped
T02 >> 1463163204.86019301 XC 3D grid (15923.81169s) started
T02 >> 1463163205.37266898 van der Waals (15406.98407s) started
T02 >> 1463163205.48013806 semilocal (3098.93161s) started
T02 << 1463163210.87877607 semilocal (3104.33025s) stopped
T02 >> 1463163210.94557405 redistribute (1570.55605s) started
T02 << 1463163211.92618489 redistribute (1571.53666s) stopped
T02 >> 1463163211.92630410 libvdwxc nonlocal (10636.05986s) started
T02 << 1463163230.44617510 libvdwxc nonlocal (10654.57973s) stopped
T02 >> 1463163230.44622397 redistribute (1571.53670s) started
T02 << 1463163232.27402496 redistribute (1573.36450s) stopped
T02 << 1463163232.27576590 van der Waals (15433.88717s) stopped
T02 << 1463163232.69107699 XC 3D grid (15951.64258s) stopped
T02 >> 1463163232.69113588 Poisson (2832.32137s) started
T02 << 1463163237.11646390 Poisson (2836.74670s) stopped
T02 >> 1463163237.11659908 Hartree integrate/restrict (219.13606s) started
T02 << 1463163237.15898991 Hartree integrate/restrict (219.17845s) stopped
T02 >> 1463163237.15904498 Hartree integrate/restrict (219.17849s) started
T02 << 1463163237.49998403 Hartree integrate/restrict (219.51943s) stopped
T02 >> 1463163237.50007200 Atomic (6228.08756s) started
T02 >> 1463163237.50348806 XC Correction (0.02137s) started
T02 << 1463163237.50350904 XC Correction (0.02139s) stopped
T02 << 1463163250.94937706 Atomic (6241.53686s) stopped
T02 >> 1463163250.94952393 Communicate (5281.23700s) started
T02 << 1463163264.11908197 Communicate (5294.40656s) stopped
T02 << 1463163264.11910892 Hamiltonian (30557.87203s) stopped
T02 >> 1463163264.11913300 LCAO eigensolver (49013.01779s) started
T02 >> 1463163264.11914611 Potential matrix (1021.50904s) started
T02 << 1463163265.54513192 Potential matrix (1022.93503s) stopped
T02 >> 1463163265.54521894 DistributedAtomicCorrection (569.40859s) started
T02 << 1463163266.33871007 DistributedAtomicCorrection (570.20209s) stopped
T02 >> 1463163266.33879995 Distribute overlap matrix (5163.74253s) started
T02 >> 1463163266.33882594 blocked summation (4163.20371s) started
T02 << 1463163273.41806602 blocked summation (4170.28295s) stopped
T02 >> 1463163273.42729902 Scalapack redistribute (993.68983s) started
T02 << 1463163273.89266109 Scalapack redistribute (994.15519s) stopped
T02 << 1463163273.89276791 Distribute overlap matrix (5171.29649s) stopped
T02 >> 1463163273.89720702 Blacs Orbital Layouts (40256.50975s) started
T02 >> 1463163273.90591311 General diagonalize (40032.08367s) started
T02 << 1463163332.46830606 General diagonalize (40090.64606s) stopped
T02 >> 1463163332.46835804 Redistribute coefs (3.51596s) started
T02 << 1463163332.47379804 Redistribute coefs (3.52140s) stopped
T02 >> 1463163332.47384691 Send coefs to domains (214.79001s) started
T02 << 1463163332.86765409 Send coefs to domains (215.18382s) stopped
T02 << 1463163332.86827302 Blacs Orbital Layouts (40315.48082s) stopped
T02 >> 1463163332.86831498 Calculate projections (1998.39239s) started
T02 << 1463163335.69420409 Calculate projections (2001.21828s) stopped
T02 << 1463163335.69456291 LCAO eigensolver (49084.59322s) stopped
T02 >> 1463163336.75313210 Density (10895.24477s) started
T02 >> 1463163336.75314808 Pseudo density (8999.77009s) started
T02 >> 1463163336.75567293 Calculate density matrix (8220.17071s) started
T02 << 1463163352.12357593 Calculate density matrix (8235.53861s) stopped
T02 >> 1463163352.12364507 Construct density (767.98316s) started
T02 << 1463163353.45122194 Construct density (769.31074s) stopped
T02 >> 1463163353.46798491 Symmetrize density (0.04741s) started
T02 << 1463163353.46805406 Symmetrize density (0.04748s) stopped
T02 << 1463163353.47034907 Pseudo density (9016.48729s) stopped
T02 >> 1463163353.47041702 Atomic density matrices (1659.82534s) started
T02 << 1463163356.31299901 Atomic density matrices (1662.66792s) stopped
T02 >> 1463163356.31305408 Multipole moments (7.94289s) started
T02 << 1463163356.32983494 Multipole moments (7.95967s) stopped
T02 >> 1463163356.32986212 Normalize (3.66088s) started
T02 << 1463163356.33623409 Normalize (3.66725s) stopped
T02 >> 1463163356.33628798 Mix (223.99668s) started
T02 << 1463163356.72734094 Mix (224.38774s) stopped
T02 << 1463163356.72740602 Density (10915.21904s) stopped
T02 >> 1463163356.72743702 Hamiltonian (30557.87204s) started
T02 >> 1463163356.72745299 vbar (13.84808s) started
T02 << 1463163356.77302790 vbar (13.89365s) stopped
T02 >> 1463163356.77317500 XC 3D grid (15951.64262s) started
T02 >> 1463163357.28818893 van der Waals (15433.88728s) started
T02 >> 1463163357.39234400 semilocal (3104.33032s) started
T02 << 1463163362.84629202 semilocal (3109.78427s) stopped
T02 >> 1463163362.91346598 redistribute (1573.36457s) started
T02 << 1463163363.82915998 redistribute (1574.28026s) stopped
T02 >> 1463163363.82932901 libvdwxc nonlocal (10654.57976s) started
T02 << 1463163382.83056092 libvdwxc nonlocal (10673.58099s) stopped
T02 >> 1463163382.83064389 redistribute (1574.28030s) started
T02 << 1463163384.53938293 redistribute (1575.98904s) stopped
T02 << 1463163384.54144096 van der Waals (15461.14053s) stopped
T02 << 1463163384.95176291 XC 3D grid (15979.82121s) stopped
T02 >> 1463163384.95182395 Poisson (2836.74681s) started
T02 << 1463163389.38709307 Poisson (2841.18208s) stopped
T02 >> 1463163389.38723207 Hartree integrate/restrict (219.51947s) started
T02 << 1463163389.42476296 Hartree integrate/restrict (219.55700s) stopped
T02 >> 1463163389.42484903 Hartree integrate/restrict (219.55706s) started
T02 << 1463163389.75982094 Hartree integrate/restrict (219.89203s) stopped
T02 >> 1463163389.75990701 Atomic (6241.53689s) started
T02 >> 1463163389.76330304 XC Correction (0.02141s) started
T02 << 1463163389.76333308 XC Correction (0.02144s) stopped
T02 << 1463163402.81717110 Atomic (6254.59415s) stopped
T02 >> 1463163402.81731701 Communicate (5294.40658s) started
T02 << 1463163415.99008298 Communicate (5307.57934s) stopped
T02 << 1463163415.99011207 Hamiltonian (30617.13471s) stopped
T02 >> 1463163415.99013591 LCAO eigensolver (49084.59324s) started
T02 >> 1463163415.99014997 Potential matrix (1022.93508s) started
T02 << 1463163417.41596699 Potential matrix (1024.36089s) stopped
T02 >> 1463163417.41605496 DistributedAtomicCorrection (570.20213s) started
T02 << 1463163418.21760511 DistributedAtomicCorrection (571.00368s) stopped
T02 >> 1463163418.21770191 Distribute overlap matrix (5171.29651s) started
T02 >> 1463163418.21772790 blocked summation (4170.28299s) started
T02 << 1463163425.13209200 blocked summation (4177.19736s) stopped
T02 >> 1463163425.14229798 Scalapack redistribute (994.15525s) started
T02 << 1463163425.77805591 Scalapack redistribute (994.79101s) stopped
T02 << 1463163425.77813196 Distribute overlap matrix (5178.85694s) stopped
T02 >> 1463163425.78329396 Blacs Orbital Layouts (40315.48084s) started
T02 >> 1463163425.79194689 General diagonalize (40090.64611s) started
T02 << 1463163483.95357704 General diagonalize (40148.80774s) stopped
T02 >> 1463163483.95362306 Redistribute coefs (3.52144s) started
T02 << 1463163483.95874095 Redistribute coefs (3.52656s) stopped
T02 >> 1463163483.95878100 Send coefs to domains (215.18392s) started
T02 << 1463163484.24164510 Send coefs to domains (215.46678s) stopped
T02 << 1463163484.24222803 Blacs Orbital Layouts (40373.93977s) stopped
T02 >> 1463163484.24226594 Calculate projections (2001.21833s) started
T02 << 1463163487.06971598 Calculate projections (2004.04578s) stopped
T02 << 1463163487.07013106 LCAO eigensolver (49155.67323s) stopped
T02 << 1463163488.13524604 SCF-cycle (91558.87859s) stopped
T02 >> 1463163492.57847691 Force calculation (11913.86497s) started
T02 >> 1463163492.57851005 LCAO forces (9594.76476s) started
T02 >> 1463163492.57885003 Initial (0.00311s) started
T02 << 1463163492.57886100 Initial (0.00312s) stopped
T02 >> 1463163492.58644891 Get density matrix (5116.07890s) started
T02 << 1463163502.27053094 Get density matrix (5125.76298s) stopped
T02 >> 1463163502.27057600 Potential (1331.01149s) started
T02 << 1463163511.89546609 Potential (1340.63638s) stopped
T02 >> 1463163511.89552903 Get density matrix (5125.76302s) started
T02 << 1463163540.04180288 Get density matrix (5153.90929s) stopped
T02 >> 1463163540.04186893 Prepare TCI loop (386.26933s) started
T02 >> 1463163540.04233408 Get neighbors (299.15443s) started
T02 << 1463163542.14103293 Get neighbors (301.25313s) stopped
T02 >> 1463163542.14181209 broadcast dH (86.95208s) started
T02 << 1463163543.39672995 broadcast dH (88.20700s) stopped
T02 << 1463163543.39677501 Prepare TCI loop (389.62423s) stopped
T02 >> 1463163543.39679408 Not so complicated loop (885.72331s) started
T02 << 1463163549.72084308 Not so complicated loop (892.04736s) stopped
T02 >> 1463163549.84692907 Complicated loop (1854.38344s) started
T02 << 1463163563.26096511 Complicated loop (1867.79748s) stopped
T02 >> 1463163563.27112699 Wait for sum (0.01504s) started
T02 << 1463163563.27121496 Wait for sum (0.01512s) stopped
T02 << 1463163563.27122998 LCAO forces (9665.45748s) stopped
T02 << 1463163581.77231908 Force calculation (12003.05881s) stopped
T02 >> 1463163581.79083490 Initialization (20433.69043s) started
T02 << 1463163581.79100990 Initialization (20433.69061s) stopped
T02 >> 1463163581.79130507 Initialization (20433.69063s) started
T02 << 1463163581.79144096 Initialization (20433.69076s) stopped
T02 >> 1463163581.79157209 Initialization (20433.69078s) started
T02 << 1463163581.79170990 Initialization (20433.69092s) stopped
T02 >> 1463163602.10541892 Initialization (20433.69094s) started
T02 >> 1463163602.25040388 Basic WFS set positions (20.57632s) started
T02 >> 1463163602.25043011 Redistribute (0.05384s) started
T02 << 1463163602.25056505 Redistribute (0.05398s) stopped
T02 << 1463163602.42969990 Basic WFS set positions (20.75562s) stopped
T02 >> 1463163602.42974496 Basis functions set positions (317.19937s) started
T02 << 1463163604.86693907 Basis functions set positions (319.63656s) stopped
T02 >> 1463163604.87106490 TCI: Calculate S, T, P (2996.71086s) started
T02 << 1463163627.61386299 TCI: Calculate S, T, P (3019.45366s) stopped
T02 >> 1463163627.61397195 blocked summation (5960.23366s) started
T02 << 1463163682.41760802 blocked summation (6015.03730s) stopped
T02 >> 1463163682.42710400 Scalapack redistribute (725.96802s) started
T02 << 1463163685.61222911 Scalapack redistribute (729.15315s) stopped
T02 >> 1463163685.61314702 blocked summation (6015.03734s) started
T02 << 1463163686.55277300 blocked summation (6015.97697s) stopped
T02 >> 1463163686.56144810 Scalapack redistribute (729.15319s) started
T02 << 1463163686.93809795 Scalapack redistribute (729.52984s) stopped
T02 >> 1463163686.94020891 Redistribute (0.20632s) started
T02 << 1463163686.94101810 Redistribute (0.20713s) stopped
T02 >> 1463163688.90009403 Redistribute (0.20714s) started
T02 << 1463163688.90086508 Redistribute (0.20792s) stopped
T02 >> 1463163688.91386390 LCAO WFS Initialize (10133.79539s) started
T02 >> 1463163688.91399908 Density initialize from wavefunctions (1989.67132s) started
T02 >> 1463163688.92004108 Calculate density matrix (1364.87391s) started
T02 << 1463163698.80024791 Calculate density matrix (1374.75412s) stopped
T02 >> 1463163698.80030298 Construct density (182.94946s) started
T02 << 1463163700.12347293 Construct density (184.27263s) stopped
T02 >> 1463163700.13787198 Symmetrize density (0.01117s) started
T02 << 1463163700.13792801 Symmetrize density (0.01123s) stopped
T02 << 1463163703.31254697 Density initialize from wavefunctions (2004.06987s) stopped
T02 >> 1463163703.31300998 Hamiltonian (8143.10045s) started
T02 >> 1463163703.31303406 vbar (3.33912s) started
T02 << 1463163703.33964205 vbar (3.36573s) stopped
T02 >> 1463163703.33987808 XC 3D grid (3831.70883s) started
T02 >> 1463163703.89000511 van der Waals (3707.20585s) started
T02 >> 1463163703.99469900 semilocal (752.70076s) started
T02 << 1463163709.44107389 semilocal (758.14713s) stopped
T02 >> 1463163709.51065612 redistribute (368.72478s) started
T02 << 1463163710.43373704 redistribute (369.64786s) stopped
T02 >> 1463163710.43377900 libvdwxc nonlocal (2561.39498s) started
T02 << 1463163729.28192401 libvdwxc nonlocal (2580.24312s) stopped
T02 >> 1463163729.28197908 redistribute (369.64789s) started
T02 << 1463163731.33677292 redistribute (371.70269s) stopped
T02 << 1463163731.33801007 van der Waals (3734.65385s) stopped
T02 << 1463163731.75232506 XC 3D grid (3860.12127s) stopped
T02 >> 1463163731.75236702 Poisson (1385.62208s) started
T02 << 1463163741.24578404 Poisson (1395.11550s) stopped
T02 >> 1463163741.24584603 Hartree integrate/restrict (53.04501s) started
T02 << 1463163741.28192806 Hartree integrate/restrict (53.08109s) stopped
T02 >> 1463163741.28202200 Hartree integrate/restrict (53.08116s) started
T02 << 1463163741.64983606 Hartree integrate/restrict (53.44897s) stopped
T02 >> 1463163741.64990902 Atomic (1569.76308s) started
T02 >> 1463163741.65361309 XC Correction (0.00542s) started
T02 << 1463163741.65364408 XC Correction (0.00545s) stopped
T02 << 1463163754.62013102 Atomic (1582.73330s) stopped
T02 >> 1463163754.62032390 Communicate (1299.54641s) started
T02 << 1463163768.77017212 Communicate (1313.69625s) stopped
T02 << 1463163768.77021194 Hamiltonian (8208.55765s) stopped
T02 << 1463163768.77022600 LCAO WFS Initialize (10213.65175s) stopped
T02 << 1463163768.78276801 Initialization (20600.36828s) stopped
T02 >> 1463163768.81073999 SCF-cycle (91558.87861s) started
T02 >> 1463163768.81079793 LCAO eigensolver (49155.67325s) started
T02 >> 1463163768.81081200 Potential matrix (1024.36094s) started
T02 << 1463163770.24183297 Potential matrix (1025.79196s) stopped
T02 >> 1463163770.24192190 DistributedAtomicCorrection (571.00372s) started
T02 << 1463163771.02697396 DistributedAtomicCorrection (571.78877s) stopped
T02 >> 1463163771.02708292 Distribute overlap matrix (5178.85695s) started
T02 >> 1463163771.02710605 blocked summation (4177.19740s) started
T02 << 1463163778.64052510 blocked summation (4184.81081s) stopped
T02 >> 1463163778.64984107 Scalapack redistribute (994.79105s) started
T02 << 1463163778.94050789 Scalapack redistribute (995.08171s) stopped
T02 << 1463163778.94058394 Distribute overlap matrix (5186.77045s) stopped
T02 >> 1463163778.94494510 Blacs Orbital Layouts (40373.93979s) started
T02 >> 1463163778.95326710 General diagonalize (40148.80777s) started
T02 << 1463163834.81639290 General diagonalize (40204.67090s) stopped
T02 >> 1463163834.81644511 Redistribute coefs (3.52659s) started
T02 << 1463163834.82207894 Redistribute coefs (3.53222s) stopped
T02 >> 1463163834.82212496 Send coefs to domains (215.46682s) started
T02 << 1463163834.92961907 Send coefs to domains (215.57432s) stopped
T02 << 1463163834.93026090 Blacs Orbital Layouts (40429.92511s) stopped
T02 >> 1463163834.93029308 Calculate projections (2004.04584s) started
T02 << 1463163837.75449109 Calculate projections (2006.87004s) stopped
T02 << 1463163837.75491595 LCAO eigensolver (49224.61737s) stopped
T02 >> 1463163838.85484505 Density (10915.21905s) started
T02 >> 1463163838.85486102 Pseudo density (9016.48734s) started
T02 >> 1463163838.85749102 Calculate density matrix (8235.53867s) started
T02 << 1463163853.24119496 Calculate density matrix (8249.92237s) stopped
T02 >> 1463163853.24125910 Construct density (769.31080s) started
T02 << 1463163854.56726789 Construct density (770.63681s) stopped
T02 >> 1463163854.58392406 Symmetrize density (0.04750s) started
T02 << 1463163854.58399391 Symmetrize density (0.04757s) stopped
T02 << 1463163854.58631611 Pseudo density (9032.21880s) stopped
T02 >> 1463163854.58638692 Atomic density matrices (1662.66795s) started
T02 << 1463163857.50572705 Atomic density matrices (1665.58729s) stopped
T02 >> 1463163857.50578189 Multipole moments (7.95969s) started
T02 << 1463163857.52250600 Multipole moments (7.97641s) stopped
T02 >> 1463163857.52253103 Normalize (3.66729s) started
T02 << 1463163857.52901101 Normalize (3.67377s) stopped
T02 >> 1463163857.52905893 Mix (224.38780s) started
T02 << 1463163857.88171697 Mix (224.74046s) stopped
T02 << 1463163857.88179302 Density (10934.24600s) stopped
T02 >> 1463163857.88183188 Hamiltonian (30617.13473s) started
T02 >> 1463163857.88185096 vbar (13.89375s) started
T02 << 1463163857.91226411 vbar (13.92416s) stopped
T02 >> 1463163857.91235089 XC 3D grid (15979.82126s) started
T02 >> 1463163858.36073303 van der Waals (15461.14064s) started
T02 >> 1463163858.46812797 semilocal (3109.78434s) started
T02 << 1463163863.80006504 semilocal (3115.11627s) stopped
T02 >> 1463163863.87297201 redistribute (1575.98916s) started
T02 << 1463163864.92640495 redistribute (1577.04260s) stopped
T02 >> 1463163864.92658091 libvdwxc nonlocal (10673.58105s) started
T02 << 1463163883.99264908 libvdwxc nonlocal (10692.64711s) stopped
T02 >> 1463163883.99272895 redistribute (1577.04264s) started
T02 << 1463163885.55966210 redistribute (1578.60957s) stopped
T02 << 1463163885.56162405 van der Waals (15488.34153s) stopped
T02 << 1463163885.97349191 XC 3D grid (16007.88240s) stopped
T02 >> 1463163885.97354293 Poisson (2841.18219s) started
T02 << 1463163890.38354611 Poisson (2845.59219s) stopped
T02 >> 1463163890.38367605 Hartree integrate/restrict (219.89207s) started
T02 << 1463163890.42447090 Hartree integrate/restrict (219.93286s) stopped
T02 >> 1463163890.42457891 Hartree integrate/restrict (219.93293s) started
T02 << 1463163890.75289702 Hartree integrate/restrict (220.26125s) stopped
T02 >> 1463163890.75302100 Atomic (6254.59418s) started
T02 >> 1463163890.75686598 XC Correction (0.02145s) started
T02 << 1463163890.75689006 XC Correction (0.02147s) stopped
T02 << 1463163903.69618392 Atomic (6267.53734s) stopped
T02 >> 1463163903.69636011 Communicate (5307.57936s) started
T02 << 1463163917.86674595 Communicate (5321.74975s) stopped
T02 << 1463163917.86678910 Hamiltonian (30677.11968s) stopped
T02 >> 1463163917.86681795 LCAO eigensolver (49224.61739s) started
T02 >> 1463163917.86683202 Potential matrix (1025.79202s) started
T02 << 1463163919.28922892 Potential matrix (1027.21441s) stopped
T02 >> 1463163919.28931808 DistributedAtomicCorrection (571.78881s) started
T02 << 1463163920.10337710 DistributedAtomicCorrection (572.60287s) stopped
T02 >> 1463163920.10352302 Distribute overlap matrix (5186.77046s) started
T02 >> 1463163920.10354805 blocked summation (4184.81085s) started
T02 << 1463163927.66864395 blocked summation (4192.37594s) stopped
T02 >> 1463163927.67799091 Scalapack redistribute (995.08177s) started
T02 << 1463163927.95932198 Scalapack redistribute (995.36310s) stopped
T02 << 1463163927.95942211 Distribute overlap matrix (5194.62636s) stopped
T02 >> 1463163927.96387911 Blacs Orbital Layouts (40429.92513s) started
T02 >> 1463163927.97226906 General diagonalize (40204.67094s) started
T02 << 1463163986.06669593 General diagonalize (40262.76537s) stopped
T02 >> 1463163986.06674910 Redistribute coefs (3.53226s) started
T02 << 1463163986.07184911 Redistribute coefs (3.53736s) stopped
T02 >> 1463163986.07189894 Send coefs to domains (215.57437s) started
T02 << 1463163986.20276093 Send coefs to domains (215.70523s) stopped
T02 << 1463163986.20312500 Blacs Orbital Layouts (40488.16437s) stopped
T02 >> 1463163986.20317197 Calculate projections (2006.87010s) started
T02 << 1463163989.02753711 Calculate projections (2009.69446s) stopped
T02 << 1463163989.02790308 LCAO eigensolver (49295.77847s) stopped
T02 >> 1463163990.12831306 Density (10934.24602s) started
T02 >> 1463163990.12832904 Pseudo density (9032.21885s) started
T02 >> 1463163990.13058805 Calculate density matrix (8249.92242s) started
T02 << 1463164004.57073593 Calculate density matrix (8264.36256s) stopped
T02 >> 1463164004.57081509 Construct density (770.63687s) started
T02 << 1463164005.89861894 Construct density (771.96467s) stopped
T02 >> 1463164005.91545296 Symmetrize density (0.04759s) started
T02 << 1463164005.91552210 Symmetrize density (0.04766s) stopped
T02 << 1463164005.91780305 Pseudo density (9048.00833s) stopped
T02 >> 1463164005.91787195 Atomic density matrices (1665.58732s) started
T02 << 1463164008.85677004 Atomic density matrices (1668.52622s) stopped
T02 >> 1463164008.85682607 Multipole moments (7.97643s) started
T02 << 1463164008.87333012 Multipole moments (7.99293s) stopped
T02 >> 1463164008.87335491 Normalize (3.67380s) started
T02 << 1463164008.87962890 Normalize (3.68008s) stopped
T02 >> 1463164008.87967992 Mix (224.74053s) started
T02 << 1463164009.26520991 Mix (225.12606s) stopped
T02 << 1463164009.26525807 Density (10953.38296s) stopped
T02 >> 1463164009.26528311 Hamiltonian (30677.11970s) started
T02 >> 1463164009.26529789 vbar (13.92421s) started
T02 << 1463164009.28240204 vbar (13.94131s) stopped
T02 >> 1463164009.28246689 XC 3D grid (16007.88244s) started
T02 >> 1463164009.79843593 van der Waals (15488.34159s) started
T02 >> 1463164009.90258408 semilocal (3115.11635s) started
T02 << 1463164015.37102294 semilocal (3120.58479s) stopped
T02 >> 1463164015.43846798 redistribute (1578.60965s) started
T02 << 1463164016.35310698 redistribute (1579.52429s) stopped
T02 >> 1463164016.35323405 libvdwxc nonlocal (10692.64717s) started
T02 << 1463164034.69548011 libvdwxc nonlocal (10710.98942s) stopped
T02 >> 1463164034.69554901 redistribute (1579.52432s) started
T02 << 1463164036.52498293 redistribute (1581.35375s) stopped
T02 << 1463164036.52623892 van der Waals (15515.06939s) stopped
T02 << 1463164036.94381499 XC 3D grid (16035.54379s) stopped
T02 >> 1463164036.94385695 Poisson (2845.59229s) started
T02 << 1463164041.30029106 Poisson (2849.94872s) stopped
T02 >> 1463164041.30034995 Hartree integrate/restrict (220.26131s) started
T02 << 1463164041.33671308 Hartree integrate/restrict (220.29767s) stopped
T02 >> 1463164041.33676195 Hartree integrate/restrict (220.29770s) started
T02 << 1463164041.67003298 Hartree integrate/restrict (220.63098s) stopped
T02 >> 1463164041.67010808 Atomic (6267.53738s) started
T02 >> 1463164041.67309690 XC Correction (0.02149s) started
T02 << 1463164041.67312598 XC Correction (0.02152s) stopped
T02 << 1463164054.62879801 Atomic (6280.49607s) stopped
T02 >> 1463164054.62892699 Communicate (5321.74978s) started
T02 << 1463164068.78066301 Communicate (5335.90151s) stopped
T02 << 1463164068.78070211 Hamiltonian (30736.63512s) stopped
T02 >> 1463164068.78072596 LCAO eigensolver (49295.77849s) started
T02 >> 1463164068.78073907 Potential matrix (1027.21446s) started
T02 << 1463164070.20879006 Potential matrix (1028.64251s) stopped
T02 >> 1463164070.20887589 DistributedAtomicCorrection (572.60291s) started
T02 << 1463164070.98809290 DistributedAtomicCorrection (573.38213s) stopped
T02 >> 1463164070.98820090 Distribute overlap matrix (5194.62638s) started
T02 >> 1463164070.98822403 blocked summation (4192.37598s) started
T02 << 1463164078.56442094 blocked summation (4199.95218s) stopped
T02 >> 1463164078.57372308 Scalapack redistribute (995.36316s) started
T02 << 1463164078.86049008 Scalapack redistribute (995.64992s) stopped
T02 << 1463164078.86056995 Distribute overlap matrix (5202.49875s) stopped
T02 >> 1463164078.86455989 Blacs Orbital Layouts (40488.16439s) started
T02 >> 1463164078.87267399 General diagonalize (40262.76541s) started
T02 << 1463164136.13322401 General diagonalize (40320.02596s) stopped
T02 >> 1463164136.13326597 Redistribute coefs (3.53740s) started
T02 << 1463164136.13801503 Redistribute coefs (3.54215s) stopped
T02 >> 1463164136.13805509 Send coefs to domains (215.70531s) started
T02 << 1463164136.23793793 Send coefs to domains (215.80520s) stopped
T02 << 1463164136.23836207 Blacs Orbital Layouts (40545.53820s) stopped
T02 >> 1463164136.23840308 Calculate projections (2009.69452s) started
T02 << 1463164139.06274796 Calculate projections (2012.51886s) stopped
T02 << 1463164139.06292701 LCAO eigensolver (49366.06069s) stopped
T02 >> 1463164140.16577196 Density (10953.38297s) started
T02 >> 1463164140.16578698 Pseudo density (9048.00838s) started
T02 >> 1463164140.16762996 Calculate density matrix (8264.36261s) started
T02 << 1463164154.45623589 Calculate density matrix (8278.65122s) stopped
T02 >> 1463164154.45633101 Construct density (771.96474s) started
T02 << 1463164155.77765608 Construct density (773.28606s) stopped
T02 >> 1463164155.79202700 Symmetrize density (0.04768s) started
T02 << 1463164155.79208207 Symmetrize density (0.04773s) stopped
T02 << 1463164155.79401207 Pseudo density (9063.63661s) stopped
T02 >> 1463164155.79406691 Atomic density matrices (1668.52625s) started
T02 << 1463164158.72940207 Atomic density matrices (1671.46158s) stopped
T02 >> 1463164158.72945189 Multipole moments (7.99295s) started
T02 << 1463164158.74608111 Multipole moments (8.00958s) stopped
T02 >> 1463164158.74610496 Normalize (3.68012s) started
T02 << 1463164158.75195599 Normalize (3.68597s) stopped
T02 >> 1463164158.75201392 Mix (225.12611s) started
T02 << 1463164159.14380503 Mix (225.51790s) stopped
T02 << 1463164159.14387107 Density (10972.36107s) stopped
T02 >> 1463164159.14389896 Hamiltonian (30736.63513s) started
T02 >> 1463164159.14391494 vbar (13.94134s) started
T02 << 1463164159.16342998 vbar (13.96086s) stopped
T02 >> 1463164159.16351104 XC 3D grid (16035.54382s) started
T02 >> 1463164159.66276407 van der Waals (15515.06943s) started
T02 >> 1463164159.76563001 semilocal (3120.58485s) started
T02 << 1463164165.21391892 semilocal (3126.03314s) stopped
T02 >> 1463164165.28555703 redistribute (1581.35381s) started
T02 << 1463164166.22071695 redistribute (1582.28897s) stopped
T02 >> 1463164166.22083998 libvdwxc nonlocal (10710.98947s) started
T02 << 1463164184.74137807 libvdwxc nonlocal (10729.51000s) stopped
T02 >> 1463164184.74145007 redistribute (1582.28900s) started
T02 << 1463164186.68858910 redistribute (1584.23614s) stopped
T02 << 1463164186.68963790 van der Waals (15542.09630s) stopped
T02 << 1463164187.11344290 XC 3D grid (16063.49375s) stopped
T02 >> 1463164187.11350012 Poisson (2849.94876s) started
T02 << 1463164191.49802399 Poisson (2854.33329s) stopped
T02 >> 1463164191.49816298 Hartree integrate/restrict (220.63101s) started
T02 << 1463164191.54311800 Hartree integrate/restrict (220.67596s) stopped
T02 >> 1463164191.54316711 Hartree integrate/restrict (220.67600s) started
T02 << 1463164191.87482905 Hartree integrate/restrict (221.00766s) stopped
T02 >> 1463164191.87491298 Atomic (6280.49609s) started
T02 >> 1463164191.87826300 XC Correction (0.02153s) started
T02 << 1463164191.87828588 XC Correction (0.02155s) stopped
T02 << 1463164204.78775907 Atomic (6293.40894s) stopped
T02 >> 1463164204.78791094 Communicate (5335.90154s) started
T02 << 1463164218.88390493 Communicate (5349.99753s) stopped
T02 << 1463164218.88394594 Hamiltonian (30796.37517s) stopped
T02 >> 1463164218.88397288 LCAO eigensolver (49366.06071s) started
T02 >> 1463164218.88398695 Potential matrix (1028.64256s) started
T02 << 1463164220.30328107 Potential matrix (1030.06186s) stopped
T02 >> 1463164220.30336905 DistributedAtomicCorrection (573.38217s) started
T02 << 1463164221.08789706 DistributedAtomicCorrection (574.16670s) stopped
T02 >> 1463164221.08802104 Distribute overlap matrix (5202.49876s) started
T02 >> 1463164221.08804703 blocked summation (4199.95221s) started
T02 << 1463164228.71947694 blocked summation (4207.58364s) stopped
T02 >> 1463164228.72913003 Scalapack redistribute (995.64997s) started
T02 << 1463164229.01475692 Scalapack redistribute (995.93560s) stopped
T02 << 1463164229.01486111 Distribute overlap matrix (5210.42560s) stopped
T02 >> 1463164229.01939797 Blacs Orbital Layouts (40545.53821s) started
T02 >> 1463164229.02787399 General diagonalize (40320.02599s) started
T02 << 1463164286.25077796 General diagonalize (40377.24890s) stopped
T02 >> 1463164286.25082994 Redistribute coefs (3.54218s) started
T02 << 1463164286.25610709 Redistribute coefs (3.54746s) stopped
T02 >> 1463164286.25615501 Send coefs to domains (215.80527s) started
T02 << 1463164286.73979807 Send coefs to domains (216.28891s) stopped
T02 << 1463164286.74017406 Blacs Orbital Layouts (40603.25899s) stopped
T02 >> 1463164286.74022198 Calculate projections (2012.51891s) started
T02 << 1463164289.56440592 Calculate projections (2015.34309s) stopped
T02 << 1463164289.56460905 LCAO eigensolver (49436.74134s) stopped
T02 >> 1463164290.65186501 Density (10972.36109s) started
T02 >> 1463164290.65188193 Pseudo density (9063.63665s) started
T02 >> 1463164290.65423203 Calculate density matrix (8278.65128s) started
T02 << 1463164304.93337011 Calculate density matrix (8292.93042s) stopped
T02 >> 1463164304.93343902 Construct density (773.28612s) started
T02 << 1463164306.25539589 Construct density (774.60807s) stopped
T02 >> 1463164306.27191401 Symmetrize density (0.04775s) started
T02 << 1463164306.27198601 Symmetrize density (0.04782s) stopped
T02 << 1463164306.27423596 Pseudo density (9079.25901s) stopped
T02 >> 1463164306.27430391 Atomic density matrices (1671.46161s) started
T02 << 1463164309.18396306 Atomic density matrices (1674.37127s) stopped
T02 >> 1463164309.18402004 Multipole moments (8.00960s) started
T02 << 1463164309.20043802 Multipole moments (8.02602s) stopped
T02 >> 1463164309.20046210 Normalize (3.68600s) started
T02 << 1463164309.20768499 Normalize (3.69323s) stopped
T02 >> 1463164309.20773792 Mix (225.51796s) started
T02 << 1463164309.60865498 Mix (225.91888s) stopped
T02 << 1463164309.60871601 Density (10991.31794s) stopped
T02 >> 1463164309.60874295 Hamiltonian (30796.37519s) started
T02 >> 1463164309.60875893 vbar (13.96091s) started
T02 << 1463164309.64293289 vbar (13.99508s) stopped
T02 >> 1463164309.64301896 XC 3D grid (16063.49380s) started
T02 >> 1463164310.10064793 van der Waals (15542.09633s) started
T02 >> 1463164310.20582509 semilocal (3126.03321s) started
T02 << 1463164315.65374589 semilocal (3131.48113s) stopped
T02 >> 1463164315.72150612 redistribute (1584.23621s) started
T02 << 1463164316.65073609 redistribute (1585.16544s) stopped
T02 >> 1463164316.65091205 libvdwxc nonlocal (10729.51006s) started
T02 << 1463164335.33465505 libvdwxc nonlocal (10748.19380s) stopped
T02 >> 1463164335.33472705 redistribute (1585.16547s) started
T02 << 1463164337.98270297 redistribute (1587.81345s) stopped
T02 << 1463164337.98401904 van der Waals (15569.97971s) stopped
T02 << 1463164338.40263700 XC 3D grid (16092.25341s) stopped
T02 >> 1463164338.40270305 Poisson (2854.33339s) started
T02 << 1463164342.81351900 Poisson (2858.74421s) stopped
T02 >> 1463164342.81362796 Hartree integrate/restrict (221.00769s) started
T02 << 1463164342.85373092 Hartree integrate/restrict (221.04780s) stopped
T02 >> 1463164342.85382509 Hartree integrate/restrict (221.04786s) started
T02 << 1463164343.21801400 Hartree integrate/restrict (221.41205s) stopped
T02 >> 1463164343.21810293 Atomic (6293.40897s) started
T02 >> 1463164343.22161102 XC Correction (0.02157s) started
T02 << 1463164343.22164202 XC Correction (0.02160s) stopped
T02 << 1463164355.73068500 Atomic (6305.92155s) stopped
T02 >> 1463164355.73083711 Communicate (5349.99756s) started
T02 << 1463164369.98293591 Communicate (5364.24966s) stopped
T02 << 1463164369.98296690 Hamiltonian (30856.74941s) stopped
T02 >> 1463164369.98299098 LCAO eigensolver (49436.74136s) started
T02 >> 1463164369.98300505 Potential matrix (1030.06191s) started
T02 << 1463164371.41175604 Potential matrix (1031.49066s) stopped
T02 >> 1463164371.41185808 DistributedAtomicCorrection (574.16674s) started
T02 << 1463164372.18923593 DistributedAtomicCorrection (574.94412s) stopped
T02 >> 1463164372.18935990 Distribute overlap matrix (5210.42561s) started
T02 >> 1463164372.18938589 blocked summation (4207.58371s) started
T02 << 1463164379.83487797 blocked summation (4215.22920s) stopped
T02 >> 1463164379.84438705 Scalapack redistribute (995.93565s) started
T02 << 1463164380.13687396 Scalapack redistribute (996.22814s) stopped
T02 << 1463164380.13695407 Distribute overlap matrix (5218.37321s) stopped
T02 >> 1463164380.14187288 Blacs Orbital Layouts (40603.25901s) started
T02 >> 1463164380.15024400 General diagonalize (40377.24894s) started
T02 << 1463164434.60966897 General diagonalize (40431.70836s) stopped
T02 >> 1463164434.60972190 Redistribute coefs (3.54749s) started
T02 << 1463164434.61500406 Redistribute coefs (3.55278s) stopped
T02 >> 1463164434.61505294 Send coefs to domains (216.28896s) started
T02 << 1463164435.22846389 Send coefs to domains (216.90237s) stopped
T02 << 1463164435.22889495 Blacs Orbital Layouts (40658.34603s) stopped
T02 >> 1463164435.22895288 Calculate projections (2015.34315s) started
T02 << 1463164438.05224800 Calculate projections (2018.16644s) stopped
T02 << 1463164438.05260992 LCAO eigensolver (49504.81098s) stopped
T02 << 1463164439.13206291 SCF-cycle (92229.19993s) stopped
T02 >> 1463164443.61701202 Force calculation (12003.05884s) started
T02 >> 1463164443.61704803 LCAO forces (9665.45749s) started
T02 >> 1463164443.61739206 Initial (0.00313s) started
T02 << 1463164443.61740398 Initial (0.00314s) stopped
T02 >> 1463164443.62462497 Get density matrix (5153.90933s) started
T02 << 1463164452.83649492 Get density matrix (5163.12120s) stopped
T02 >> 1463164452.83657193 Potential (1340.63643s) started
T02 << 1463164462.46334100 Potential (1350.26320s) stopped
T02 >> 1463164462.46341705 Get density matrix (5163.12127s) started
T02 << 1463164490.55423689 Get density matrix (5191.21209s) stopped
T02 >> 1463164490.55434704 Prepare TCI loop (389.62425s) started
T02 >> 1463164490.55479097 Get neighbors (301.25318s) started
T02 << 1463164492.64544702 Get neighbors (303.34384s) stopped
T02 >> 1463164492.64618111 broadcast dH (88.20702s) started
T02 << 1463164493.71777606 broadcast dH (89.27862s) stopped
T02 << 1463164493.71781993 Prepare TCI loop (392.78772s) stopped
T02 >> 1463164493.71783900 Not so complicated loop (892.04740s) started
T02 << 1463164500.03000903 Not so complicated loop (898.35957s) stopped
T02 >> 1463164500.15844488 Complicated loop (1867.79751s) started
T02 << 1463164513.56978893 Complicated loop (1881.20886s) stopped
T02 >> 1463164513.57992291 Wait for sum (0.01514s) started
T02 << 1463164513.58001494 Wait for sum (0.01523s) stopped
T02 << 1463164513.58002996 LCAO forces (9735.42047s) stopped
T02 << 1463164532.61089301 Force calculation (12092.05272s) stopped
T02 >> 1463164532.62962198 Initialization (20600.36830s) started
T02 << 1463164532.62980199 Initialization (20600.36848s) stopped
T02 >> 1463164532.63019705 Initialization (20600.36850s) started
T02 << 1463164532.63033295 Initialization (20600.36864s) stopped
T02 >> 1463164532.63046503 Initialization (20600.36865s) started
T02 << 1463164532.63059807 Initialization (20600.36878s) stopped
T02 >> 1463164552.92281890 Initialization (20600.36880s) started
T02 >> 1463164553.03832603 Basic WFS set positions (20.75564s) started
T02 >> 1463164553.03835011 Redistribute (0.05399s) started
T02 << 1463164553.03848696 Redistribute (0.05413s) stopped
T02 << 1463164553.21768403 Basic WFS set positions (20.93500s) stopped
T02 >> 1463164553.21772909 Basis functions set positions (319.63659s) started
T02 << 1463164555.63835692 Basis functions set positions (322.05722s) stopped
T02 >> 1463164555.64220309 TCI: Calculate S, T, P (3019.45369s) started
T02 << 1463164579.68225002 TCI: Calculate S, T, P (3043.49374s) stopped
T02 >> 1463164579.68234992 blocked summation (6015.97701s) started
T02 << 1463164633.96597099 blocked summation (6070.26063s) stopped
T02 >> 1463164633.97487092 Scalapack redistribute (729.52988s) started
T02 << 1463164641.83835196 Scalapack redistribute (737.39336s) stopped
T02 >> 1463164641.83949900 blocked summation (6070.26066s) started
T02 << 1463164642.90608692 blocked summation (6071.32725s) stopped
T02 >> 1463164642.91592097 Scalapack redistribute (737.39342s) started
T02 << 1463164643.20442891 Scalapack redistribute (737.68193s) stopped
T02 >> 1463164643.20664096 Redistribute (0.20793s) started
T02 << 1463164643.20745206 Redistribute (0.20875s) stopped
T02 >> 1463164645.15199709 Redistribute (0.20876s) started
T02 << 1463164645.15264893 Redistribute (0.20942s) stopped
T02 >> 1463164645.16638899 LCAO WFS Initialize (10213.65177s) started
T02 >> 1463164645.16645288 Density initialize from wavefunctions (2004.06996s) started
T02 >> 1463164645.17228889 Calculate density matrix (1374.75415s) started
T02 << 1463164655.11982012 Calculate density matrix (1384.70169s) stopped
T02 >> 1463164655.11987901 Construct density (184.27268s) started
T02 << 1463164656.44904804 Construct density (185.60185s) stopped
T02 >> 1463164656.46348405 Symmetrize density (0.01125s) started
T02 << 1463164656.46353889 Symmetrize density (0.01130s) stopped
T02 << 1463164659.59179306 Density initialize from wavefunctions (2018.49530s) stopped
T02 >> 1463164659.59221411 Hamiltonian (8208.55767s) started
T02 >> 1463164659.59223509 vbar (3.36579s) started
T02 << 1463164659.61388707 vbar (3.38745s) stopped
T02 >> 1463164659.61402798 XC 3D grid (3860.12130s) started
T02 >> 1463164660.07887411 van der Waals (3734.65390s) started
T02 >> 1463164660.18159199 semilocal (758.14720s) started
T02 << 1463164665.66767192 semilocal (763.63328s) stopped
T02 >> 1463164665.74030590 redistribute (371.70273s) started
T02 << 1463164666.64086699 redistribute (372.60329s) stopped
T02 >> 1463164666.64098597 libvdwxc nonlocal (2580.24316s) started
T02 << 1463164685.22898412 libvdwxc nonlocal (2598.83116s) stopped
T02 >> 1463164685.22905207 redistribute (372.60332s) started
T02 << 1463164687.08824801 redistribute (374.46252s) stopped
T02 << 1463164687.08921099 van der Waals (3761.66423s) stopped
T02 << 1463164687.51504207 XC 3D grid (3888.02232s) stopped
T02 >> 1463164687.51508808 Poisson (1395.11555s) started
T02 << 1463164697.16790891 Poisson (1404.76837s) stopped
T02 >> 1463164697.16796088 Hartree integrate/restrict (53.44900s) started
T02 << 1463164697.20579290 Hartree integrate/restrict (53.48683s) stopped
T02 >> 1463164697.20584989 Hartree integrate/restrict (53.48687s) started
T02 << 1463164697.54114604 Hartree integrate/restrict (53.82217s) stopped
T02 >> 1463164697.54122210 Atomic (1582.73332s) started
T02 >> 1463164697.54474401 XC Correction (0.00547s) started
T02 << 1463164697.54476690 XC Correction (0.00549s) stopped
T02 << 1463164710.48133302 Atomic (1595.67343s) stopped
T02 >> 1463164710.48152590 Communicate (1313.69628s) started
T02 << 1463164724.55852890 Communicate (1327.77328s) stopped
T02 << 1463164724.55856490 Hamiltonian (8273.52402s) stopped
T02 << 1463164724.55857897 LCAO WFS Initialize (10293.04396s) stopped
T02 << 1463164724.57122803 Initialization (20772.01721s) stopped
T02 >> 1463164724.59915996 SCF-cycle (92229.19995s) started
T02 >> 1463164724.59921598 LCAO eigensolver (49504.81100s) started
T02 >> 1463164724.59922910 Potential matrix (1031.49072s) started
T02 << 1463164726.02040291 Potential matrix (1032.91189s) stopped
T02 >> 1463164726.02047205 DistributedAtomicCorrection (574.94416s) started
T02 << 1463164726.80157399 DistributedAtomicCorrection (575.72526s) stopped
T02 >> 1463164726.80168200 Distribute overlap matrix (5218.37322s) started
T02 >> 1463164726.80170703 blocked summation (4215.22924s) started
T02 << 1463164734.14777589 blocked summation (4222.57531s) stopped
T02 >> 1463164734.15690494 Scalapack redistribute (996.22818s) started
T02 << 1463164734.50390196 Scalapack redistribute (996.57518s) stopped
T02 << 1463164734.50397396 Distribute overlap matrix (5226.07551s) stopped
T02 >> 1463164734.50846791 Blacs Orbital Layouts (40658.34605s) started
T02 >> 1463164734.51630807 General diagonalize (40431.70840s) started
T02 << 1463164791.02145410 General diagonalize (40488.21355s) stopped
T02 >> 1463164791.02150607 Redistribute coefs (3.55281s) started
T02 << 1463164791.02720094 Redistribute coefs (3.55851s) stopped
T02 >> 1463164791.02725792 Send coefs to domains (216.90245s) started
T02 << 1463164791.15171909 Send coefs to domains (217.02691s) stopped
T02 << 1463164791.15204906 Blacs Orbital Layouts (40714.98963s) stopped
T02 >> 1463164791.15208912 Calculate projections (2018.16651s) started
T02 << 1463164793.97692490 Calculate projections (2020.99134s) stopped
T02 << 1463164793.97715998 LCAO eigensolver (49574.18895s) stopped
T02 >> 1463164795.04423809 Density (10991.31795s) started
T02 >> 1463164795.04425597 Pseudo density (9079.25906s) started
T02 >> 1463164795.04680896 Calculate density matrix (8292.93047s) started
T02 << 1463164809.46122599 Calculate density matrix (8307.34489s) stopped
T02 >> 1463164809.46129990 Construct density (774.60813s) started
T02 << 1463164810.79095602 Construct density (775.93779s) stopped
T02 >> 1463164810.80726504 Symmetrize density (0.04784s) started
T02 << 1463164810.80733609 Symmetrize density (0.04791s) stopped
T02 << 1463164810.80968499 Pseudo density (9095.02449s) stopped
T02 >> 1463164810.80975294 Atomic density matrices (1674.37130s) started
T02 << 1463164813.65526199 Atomic density matrices (1677.21681s) stopped
T02 >> 1463164813.65531993 Multipole moments (8.02603s) started
T02 << 1463164813.67400908 Multipole moments (8.04472s) stopped
T02 >> 1463164813.67403412 Normalize (3.69326s) started
T02 << 1463164813.68126702 Normalize (3.70050s) stopped
T02 >> 1463164813.68131804 Mix (225.91894s) started
T02 << 1463164814.05557895 Mix (226.29320s) stopped
T02 << 1463164814.05563903 Density (11010.32935s) stopped
T02 >> 1463164814.05566812 Hamiltonian (30856.74942s) started
T02 >> 1463164814.05568290 vbar (13.99513s) started
T02 << 1463164814.07561302 vbar (14.01506s) stopped
T02 >> 1463164814.07571411 XC 3D grid (16092.25347s) started
T02 >> 1463164814.51384211 van der Waals (15569.97974s) started
T02 >> 1463164814.61711502 semilocal (3131.48121s) started
T02 << 1463164820.08169007 semilocal (3136.94579s) stopped
T02 >> 1463164820.15199900 redistribute (1587.81353s) started
T02 << 1463164821.05536008 redistribute (1588.71689s) stopped
T02 >> 1463164821.05548692 libvdwxc nonlocal (10748.19385s) started
T02 << 1463164839.47089195 libvdwxc nonlocal (10766.60925s) stopped
T02 >> 1463164839.47097206 redistribute (1588.71692s) started
T02 << 1463164841.51210999 redistribute (1590.75806s) stopped
T02 << 1463164841.51341891 van der Waals (15596.97931s) stopped
T02 << 1463164841.93409801 XC 3D grid (16120.11185s) stopped
T02 >> 1463164841.93414211 Poisson (2858.74429s) started
T02 << 1463164846.39829898 Poisson (2863.20845s) stopped
T02 >> 1463164846.39838600 Hartree integrate/restrict (221.41209s) started
T02 << 1463164846.44425392 Hartree integrate/restrict (221.45796s) stopped
T02 >> 1463164846.44430399 Hartree integrate/restrict (221.45799s) started
T02 << 1463164846.78175807 Hartree integrate/restrict (221.79544s) stopped
T02 >> 1463164846.78184390 Atomic (6305.92158s) started
T02 >> 1463164846.78561306 XC Correction (0.02161s) started
T02 << 1463164846.78564501 XC Correction (0.02164s) stopped
T02 << 1463164859.73181605 Atomic (6318.87155s) stopped
T02 >> 1463164859.73199391 Communicate (5364.24968s) started
T02 << 1463164873.75133300 Communicate (5378.26902s) stopped
T02 << 1463164873.75137401 Hamiltonian (30916.44513s) stopped
T02 >> 1463164873.75140190 LCAO eigensolver (49574.18896s) started
T02 >> 1463164873.75141597 Potential matrix (1032.91193s) started
T02 << 1463164875.17549801 Potential matrix (1034.33601s) stopped
T02 >> 1463164875.17558694 DistributedAtomicCorrection (575.72530s) started
T02 << 1463164875.97184205 DistributedAtomicCorrection (576.52155s) stopped
T02 >> 1463164875.97198606 Distribute overlap matrix (5226.07552s) started
T02 >> 1463164875.97201204 blocked summation (4222.57534s) started
T02 << 1463164883.32341909 blocked summation (4229.92675s) stopped
T02 >> 1463164883.33278608 Scalapack redistribute (996.57522s) started
T02 << 1463164883.72528791 Scalapack redistribute (996.96772s) stopped
T02 << 1463164883.72537208 Distribute overlap matrix (5233.82891s) stopped
T02 >> 1463164883.72996092 Blacs Orbital Layouts (40714.98965s) started
T02 >> 1463164883.73776603 General diagonalize (40488.21359s) started
T02 << 1463164938.32105303 General diagonalize (40542.79688s) stopped
T02 >> 1463164938.32110691 Redistribute coefs (3.55855s) started
T02 << 1463164938.32576704 Redistribute coefs (3.56321s) stopped
T02 >> 1463164938.32581592 Send coefs to domains (217.02696s) started
T02 << 1463164938.54789305 Send coefs to domains (217.24904s) stopped
T02 << 1463164938.54811502 Blacs Orbital Layouts (40769.80780s) stopped
T02 >> 1463164938.54816103 Calculate projections (2020.99140s) started
T02 << 1463164941.37594199 Calculate projections (2023.81918s) stopped
T02 << 1463164941.37615204 LCAO eigensolver (49641.81371s) stopped
T02 >> 1463164942.44822001 Density (11010.32936s) started
T02 >> 1463164942.44823694 Pseudo density (9095.02454s) started
T02 >> 1463164942.45076108 Calculate density matrix (8307.34494s) started
T02 << 1463164956.80200005 Calculate density matrix (8321.69618s) stopped
T02 >> 1463164956.80206609 Construct density (775.93785s) started
T02 << 1463164958.13196397 Construct density (777.26775s) stopped
T02 >> 1463164958.14830494 Symmetrize density (0.04793s) started
T02 << 1463164958.14837193 Symmetrize density (0.04800s) stopped
T02 << 1463164958.15067005 Pseudo density (9110.72698s) stopped
T02 >> 1463164958.15073609 Atomic density matrices (1677.21684s) started
T02 << 1463164960.98065090 Atomic density matrices (1680.04675s) stopped
T02 >> 1463164960.98070908 Multipole moments (8.04474s) started
T02 << 1463164960.99908495 Multipole moments (8.06311s) stopped
T02 >> 1463164960.99910998 Normalize (3.70053s) started
T02 << 1463164961.00642395 Normalize (3.70785s) stopped
T02 >> 1463164961.00647306 Mix (226.29326s) started
T02 << 1463164961.36719704 Mix (226.65398s) stopped
T02 << 1463164961.36724806 Density (11029.24839s) stopped
T02 >> 1463164961.36727595 Hamiltonian (30916.44514s) started
T02 >> 1463164961.36729193 vbar (14.01511s) started
T02 << 1463164961.39989996 vbar (14.04772s) stopped
T02 >> 1463164961.40006995 XC 3D grid (16120.11189s) started
T02 >> 1463164961.85338497 van der Waals (15596.97936s) started
T02 >> 1463164961.96455407 semilocal (3136.94586s) started
T02 << 1463164967.39762712 semilocal (3142.37893s) stopped
T02 >> 1463164967.46574998 redistribute (1590.75810s) started
T02 << 1463164968.40930605 redistribute (1591.70166s) stopped
T02 >> 1463164968.40949011 libvdwxc nonlocal (10766.60931s) started
T02 << 1463164986.86038804 libvdwxc nonlocal (10785.06021s) stopped
T02 >> 1463164986.86047196 redistribute (1591.70169s) started
T02 << 1463164988.49696112 redistribute (1593.33818s) stopped
T02 << 1463164988.49828291 van der Waals (15623.62426s) stopped
T02 << 1463164988.91668200 XC 3D grid (16147.62850s) stopped
T02 >> 1463164988.91673303 Poisson (2863.20851s) started
T02 << 1463164993.33095694 Poisson (2867.62274s) stopped
T02 >> 1463164993.33104897 Hartree integrate/restrict (221.79548s) started
T02 << 1463164993.37509608 Hartree integrate/restrict (221.83953s) stopped
T02 >> 1463164993.37515092 Hartree integrate/restrict (221.83956s) started
T02 << 1463164993.69934511 Hartree integrate/restrict (222.16376s) stopped
T02 >> 1463164993.69943309 Atomic (6318.87158s) started
T02 >> 1463164993.70295000 XC Correction (0.02166s) started
T02 << 1463164993.70297599 XC Correction (0.02168s) stopped
T02 << 1463165006.65028691 Atomic (6331.82243s) stopped
T02 >> 1463165006.65044808 Communicate (5378.26905s) started
T02 << 1463165020.74766994 Communicate (5392.36627s) stopped
T02 << 1463165020.74771094 Hamiltonian (30975.82558s) stopped
T02 >> 1463165020.74773788 LCAO eigensolver (49641.81373s) started
T02 >> 1463165020.74775195 Potential matrix (1034.33606s) started
T02 << 1463165022.16665006 Potential matrix (1035.75496s) stopped
T02 >> 1463165022.16673708 DistributedAtomicCorrection (576.52160s) started
T02 << 1463165022.96998906 DistributedAtomicCorrection (577.32485s) stopped
T02 >> 1463165022.97013497 Distribute overlap matrix (5233.82892s) started
T02 >> 1463165022.97016096 blocked summation (4229.92681s) started
T02 << 1463165030.43508196 blocked summation (4237.39174s) stopped
T02 >> 1463165030.44470191 Scalapack redistribute (996.96776s) started
T02 << 1463165030.73582602 Scalapack redistribute (997.25888s) stopped
T02 << 1463165030.73593807 Distribute overlap matrix (5241.59473s) stopped
T02 >> 1463165030.74088097 Blacs Orbital Layouts (40769.80782s) started
T02 >> 1463165030.74881411 General diagonalize (40542.79692s) started
T02 << 1463165089.14112711 General diagonalize (40601.18923s) stopped
T02 >> 1463165089.14117908 Redistribute coefs (3.56325s) started
T02 << 1463165089.14629102 Redistribute coefs (3.56836s) stopped
T02 >> 1463165089.14636111 Send coefs to domains (217.24908s) started
T02 << 1463165089.26367402 Send coefs to domains (217.36639s) stopped
T02 << 1463165089.26397705 Blacs Orbital Layouts (40828.33092s) stopped
T02 >> 1463165089.26403689 Calculate projections (2023.81925s) started
T02 << 1463165092.09067607 Calculate projections (2026.64589s) stopped
T02 << 1463165092.09103489 LCAO eigensolver (49713.15703s) stopped
T02 >> 1463165093.14168310 Density (11029.24841s) started
T02 >> 1463165093.14170098 Pseudo density (9110.72703s) started
T02 >> 1463165093.14389896 Calculate density matrix (8321.69622s) started
T02 << 1463165107.53590703 Calculate density matrix (8336.08823s) stopped
T02 >> 1463165107.53597999 Construct density (777.26781s) started
T02 << 1463165108.87513590 Construct density (778.60696s) stopped
T02 >> 1463165108.89168310 Symmetrize density (0.04801s) started
T02 << 1463165108.89175105 Symmetrize density (0.04808s) stopped
T02 << 1463165108.89405799 Pseudo density (9126.47939s) stopped
T02 >> 1463165108.89412594 Atomic density matrices (1680.04678s) started
T02 << 1463165111.80337596 Atomic density matrices (1682.95603s) stopped
T02 >> 1463165111.80343390 Multipole moments (8.06313s) started
T02 << 1463165111.82020712 Multipole moments (8.07990s) stopped
T02 >> 1463165111.82023597 Normalize (3.70788s) started
T02 << 1463165111.82726908 Normalize (3.71492s) stopped
T02 >> 1463165111.82732296 Mix (226.65403s) started
T02 << 1463165112.23713493 Mix (227.06385s) stopped
T02 << 1463165112.23720002 Density (11048.34392s) stopped
T02 >> 1463165112.23722792 Hamiltonian (30975.82559s) started
T02 >> 1463165112.23724294 vbar (14.04782s) started
T02 << 1463165112.26034403 vbar (14.07092s) stopped
T02 >> 1463165112.26041889 XC 3D grid (16147.62854s) started
T02 >> 1463165112.74655104 van der Waals (15623.62431s) started
T02 >> 1463165112.85402012 semilocal (3142.37901s) started
T02 << 1463165118.30240798 semilocal (3147.82740s) stopped
T02 >> 1463165118.37144804 redistribute (1593.33823s) started
T02 << 1463165119.29024506 redistribute (1594.25703s) stopped
T02 >> 1463165119.29042912 libvdwxc nonlocal (10785.06026s) started
T02 << 1463165137.80929899 libvdwxc nonlocal (10803.57913s) stopped
T02 >> 1463165137.80937409 redistribute (1594.25707s) started
T02 << 1463165139.44578791 redistribute (1595.89348s) stopped
T02 << 1463165139.44791508 van der Waals (15650.32567s) stopped
T02 << 1463165139.85871005 XC 3D grid (16175.22683s) stopped
T02 >> 1463165139.85876894 Poisson (2867.62280s) started
T02 << 1463165144.29731703 Poisson (2872.06135s) stopped
T02 >> 1463165144.29744506 Hartree integrate/restrict (222.16380s) started
T02 << 1463165144.33901310 Hartree integrate/restrict (222.20536s) stopped
T02 >> 1463165144.33906889 Hartree integrate/restrict (222.20540s) started
T02 << 1463165144.66297698 Hartree integrate/restrict (222.52931s) stopped
T02 >> 1463165144.66307402 Atomic (6331.82246s) started
T02 >> 1463165144.66672611 XC Correction (0.02170s) started
T02 << 1463165144.66675305 XC Correction (0.02173s) stopped
T02 << 1463165157.59650207 Atomic (6344.75589s) stopped
T02 >> 1463165157.59665990 Communicate (5392.36630s) started
T02 << 1463165171.48895693 Communicate (5406.25859s) stopped
T02 << 1463165171.48901606 Hamiltonian (31035.07738s) stopped
T02 >> 1463165171.48904204 LCAO eigensolver (49713.15705s) started
T02 >> 1463165171.48905611 Potential matrix (1035.75501s) started
T02 << 1463165172.90888810 Potential matrix (1037.17485s) stopped
T02 >> 1463165172.90897489 DistributedAtomicCorrection (577.32489s) started
T02 << 1463165173.68913507 DistributedAtomicCorrection (578.10505s) stopped
T02 >> 1463165173.68926907 Distribute overlap matrix (5241.59474s) started
T02 >> 1463165173.68929505 blocked summation (4237.39177s) started
T02 << 1463165181.29219794 blocked summation (4244.99468s) stopped
T02 >> 1463165181.30180907 Scalapack redistribute (997.25895s) started
T02 << 1463165181.59723401 Scalapack redistribute (997.55437s) stopped
T02 << 1463165181.59735298 Distribute overlap matrix (5249.50282s) stopped
T02 >> 1463165181.60181189 Blacs Orbital Layouts (40828.33094s) started
T02 >> 1463165181.60953689 General diagonalize (40601.18928s) started
T02 << 1463165236.29672503 General diagonalize (40655.87646s) stopped
T02 >> 1463165236.29676890 Redistribute coefs (3.56842s) started
T02 << 1463165236.30175805 Redistribute coefs (3.57341s) stopped
T02 >> 1463165236.30179811 Send coefs to domains (217.36644s) started
T02 << 1463165236.41724396 Send coefs to domains (217.48188s) stopped
T02 << 1463165236.41753292 Blacs Orbital Layouts (40883.14666s) stopped
T02 >> 1463165236.41756892 Calculate projections (2026.64594s) started
T02 << 1463165239.24538589 Calculate projections (2029.47376s) stopped
T02 << 1463165239.24580407 LCAO eigensolver (49780.91381s) stopped
T02 >> 1463165240.31098104 Density (11048.34394s) started
T02 >> 1463165240.31099701 Pseudo density (9126.47944s) started
T02 >> 1463165240.31313705 Calculate density matrix (8336.08828s) started
T02 << 1463165254.67670894 Calculate density matrix (8350.45185s) stopped
T02 >> 1463165254.67676210 Construct density (778.60702s) started
T02 << 1463165256.00784802 Construct density (779.93811s) stopped
T02 >> 1463165256.02240705 Symmetrize density (0.04810s) started
T02 << 1463165256.02246904 Symmetrize density (0.04816s) stopped
T02 << 1463165256.02445602 Pseudo density (9142.19290s) stopped
T02 >> 1463165256.02451301 Atomic density matrices (1682.95606s) started
T02 << 1463165258.93612194 Atomic density matrices (1685.86767s) stopped
T02 >> 1463165258.93617296 Multipole moments (8.07992s) started
T02 << 1463165258.95310092 Multipole moments (8.09685s) stopped
T02 >> 1463165258.95312500 Normalize (3.71496s) started
T02 << 1463165258.95913410 Normalize (3.72096s) stopped
T02 >> 1463165258.95921993 Mix (227.06391s) started
T02 << 1463165259.34471011 Mix (227.44940s) stopped
T02 << 1463165259.34476709 Density (11067.37772s) stopped
T02 >> 1463165259.34479403 Hamiltonian (31035.07739s) started
T02 >> 1463165259.34480810 vbar (14.07096s) started
T02 << 1463165259.36673307 vbar (14.09289s) stopped
T02 >> 1463165259.36683393 XC 3D grid (16175.22687s) started
T02 >> 1463165259.85422111 van der Waals (15650.32573s) started
T02 >> 1463165259.95626307 semilocal (3147.82748s) started
T02 << 1463165265.36840200 semilocal (3153.23962s) stopped
T02 >> 1463165265.43866992 redistribute (1595.89355s) started
T02 << 1463165266.41238594 redistribute (1596.86727s) stopped
T02 >> 1463165266.41250896 libvdwxc nonlocal (10803.57918s) started
T02 << 1463165284.89482498 libvdwxc nonlocal (10822.06150s) stopped
T02 >> 1463165284.89489508 redistribute (1596.86730s) started
T02 << 1463165286.80537605 redistribute (1598.77778s) stopped
T02 << 1463165286.80666995 van der Waals (15677.27818s) stopped
T02 << 1463165287.22183990 XC 3D grid (16203.08188s) stopped
T02 >> 1463165287.22188497 Poisson (2872.06145s) started
T02 << 1463165291.60418797 Poisson (2876.44376s) stopped
T02 >> 1463165291.60428500 Hartree integrate/restrict (222.52935s) started
T02 << 1463165291.64062691 Hartree integrate/restrict (222.56570s) stopped
T02 >> 1463165291.64076710 Hartree integrate/restrict (222.56579s) started
T02 << 1463165291.98247695 Hartree integrate/restrict (222.90750s) stopped
T02 >> 1463165291.98254991 Atomic (6344.75592s) started
T02 >> 1463165291.98543406 XC Correction (0.02174s) started
T02 << 1463165291.98545790 XC Correction (0.02176s) stopped
T02 << 1463165304.58317494 Atomic (6357.35654s) stopped
T02 >> 1463165304.58330798 Communicate (5406.25864s) started
T02 << 1463165318.48549604 Communicate (5420.16083s) stopped
T02 << 1463165318.48553395 Hamiltonian (31094.21813s) stopped
T02 >> 1463165318.48555899 LCAO eigensolver (49780.91383s) started
T02 >> 1463165318.48557210 Potential matrix (1037.17490s) started
T02 << 1463165319.90822101 Potential matrix (1038.59754s) stopped
T02 >> 1463165319.90832496 DistributedAtomicCorrection (578.10510s) started
T02 << 1463165320.69435096 DistributedAtomicCorrection (578.89112s) stopped
T02 >> 1463165320.69446301 Distribute overlap matrix (5249.50284s) started
T02 >> 1463165320.69448590 blocked summation (4244.99471s) started
T02 << 1463165328.13921905 blocked summation (4252.43945s) stopped
T02 >> 1463165328.14940000 Scalapack redistribute (997.55444s) started
T02 << 1463165328.49733996 Scalapack redistribute (997.90238s) stopped
T02 << 1463165328.49741197 Distribute overlap matrix (5257.30578s) stopped
T02 >> 1463165328.50157690 Blacs Orbital Layouts (40883.14668s) started
T02 >> 1463165328.50940990 General diagonalize (40655.87650s) started
T02 << 1463165383.08624792 General diagonalize (40710.45334s) stopped
T02 >> 1463165383.08629107 Redistribute coefs (3.57344s) started
T02 << 1463165383.09063792 Redistribute coefs (3.57779s) stopped
T02 >> 1463165383.09069800 Send coefs to domains (217.48192s) started
T02 << 1463165383.22338700 Send coefs to domains (217.61461s) stopped
T02 << 1463165383.22364902 Blacs Orbital Layouts (40937.86875s) stopped
T02 >> 1463165383.22369909 Calculate projections (2029.47381s) started
T02 << 1463165386.05119395 Calculate projections (2032.30130s) stopped
T02 << 1463165386.05153108 LCAO eigensolver (49848.47980s) stopped
T02 << 1463165387.15166306 SCF-cycle (92891.75245s) stopped
T02 >> 1463165391.59060502 Force calculation (12092.05274s) started
T02 >> 1463165391.59064293 LCAO forces (9735.42048s) started
T02 >> 1463165391.59097505 Initial (0.00315s) started
T02 << 1463165391.59098601 Initial (0.00316s) stopped
T02 >> 1463165391.59840608 Get density matrix (5191.21212s) started
T02 << 1463165400.78756809 Get density matrix (5200.40128s) stopped
T02 >> 1463165400.78763795 Potential (1350.26325s) started
T02 << 1463165410.40680909 Potential (1359.88242s) stopped
T02 >> 1463165410.40686798 Get density matrix (5200.40134s) started
T02 << 1463165439.74884200 Get density matrix (5229.74331s) stopped
T02 >> 1463165439.74891090 Prepare TCI loop (392.78773s) started
T02 >> 1463165439.74939895 Get neighbors (303.34389s) started
T02 << 1463165441.83092499 Get neighbors (305.42542s) stopped
T02 >> 1463165441.83154392 broadcast dH (89.27865s) started
T02 << 1463165442.94397211 broadcast dH (90.39107s) stopped
T02 << 1463165442.94401503 Prepare TCI loop (395.98284s) stopped
T02 >> 1463165442.94403410 Not so complicated loop (898.35960s) started
T02 << 1463165449.33656812 Not so complicated loop (904.75214s) stopped
T02 >> 1463165449.46369791 Complicated loop (1881.20889s) started
T02 << 1463165462.73681593 Complicated loop (1894.48201s) stopped
T02 >> 1463165462.74609804 Wait for sum (0.01525s) started
T02 << 1463165462.74618101 Wait for sum (0.01533s) stopped
T02 << 1463165462.74619603 LCAO forces (9806.57603s) stopped
T02 << 1463165480.31699800 Force calculation (12180.77914s) stopped
T02 >> 1463165480.33621097 Initialization (20772.01723s) started
T02 << 1463165480.33639312 Initialization (20772.01741s) stopped
T02 >> 1463165480.33670807 Initialization (20772.01743s) started
T02 << 1463165480.33684301 Initialization (20772.01757s) stopped
T02 >> 1463165480.33697701 Initialization (20772.01758s) started
T02 << 1463165480.33711004 Initialization (20772.01771s) stopped
T02 >> 1463165500.71023297 Initialization (20772.01773s) started
T02 >> 1463165500.83694100 Basic WFS set positions (20.93502s) started
T02 >> 1463165500.83698010 Redistribute (0.05414s) started
T02 << 1463165500.83711910 Redistribute (0.05428s) stopped
T02 << 1463165501.01783299 Basic WFS set positions (21.11592s) stopped
T02 >> 1463165501.01787901 Basis functions set positions (322.05724s) started
T02 << 1463165503.46832609 Basis functions set positions (324.50769s) stopped
T02 >> 1463165503.47163510 TCI: Calculate S, T, P (3043.49377s) started
T02 << 1463165526.59622407 TCI: Calculate S, T, P (3066.61836s) stopped
T02 >> 1463165526.59632301 blocked summation (6071.32728s) started
T02 << 1463165581.29817700 blocked summation (6126.02913s) stopped
T02 >> 1463165581.30790997 Scalapack redistribute (737.68198s) started
T02 << 1463165584.90776396 Scalapack redistribute (741.28183s) stopped
T02 >> 1463165584.90882993 blocked summation (6126.02917s) started
T02 << 1463165585.96428108 blocked summation (6127.08462s) stopped
T02 >> 1463165585.97359204 Scalapack redistribute (741.28187s) started
T02 << 1463165586.26361299 Scalapack redistribute (741.57189s) stopped
T02 >> 1463165586.26577592 Redistribute (0.20943s) started
T02 << 1463165586.26656199 Redistribute (0.21022s) stopped
T02 >> 1463165588.11212397 Redistribute (0.21024s) started
T02 << 1463165588.11273289 Redistribute (0.21084s) stopped
T02 >> 1463165588.12622595 LCAO WFS Initialize (10293.04398s) started
T02 >> 1463165588.12628198 Density initialize from wavefunctions (2018.49536s) started
T02 >> 1463165588.13223505 Calculate density matrix (1384.70173s) started
T02 << 1463165598.04058099 Calculate density matrix (1394.61007s) stopped
T02 >> 1463165598.04064107 Construct density (185.60190s) started
T02 << 1463165599.35686207 Construct density (186.91812s) stopped
T02 >> 1463165599.37066007 Symmetrize density (0.01132s) started
T02 << 1463165599.37071490 Symmetrize density (0.01137s) stopped
T02 << 1463165602.60105395 Density initialize from wavefunctions (2032.97013s) stopped
T02 >> 1463165602.60126591 Hamiltonian (8273.52403s) started
T02 >> 1463165602.60128307 vbar (3.38753s) started
T02 << 1463165602.61744094 vbar (3.40368s) stopped
T02 >> 1463165602.61767197 XC 3D grid (3888.02235s) started
T02 >> 1463165603.10970306 van der Waals (3761.66426s) started
T02 >> 1463165603.21392202 semilocal (763.63337s) started
T02 << 1463165608.72356391 semilocal (769.14302s) stopped
T02 >> 1463165608.79512310 redistribute (374.46255s) started
T02 << 1463165609.68857789 redistribute (375.35601s) stopped
T02 >> 1463165609.68862510 libvdwxc nonlocal (2598.83121s) started
T02 << 1463165628.15581703 libvdwxc nonlocal (2617.29840s) stopped
T02 >> 1463165628.15588903 redistribute (375.35604s) started
T02 << 1463165630.26045108 redistribute (377.46060s) stopped
T02 << 1463165630.26209402 van der Waals (3788.81665s) stopped
T02 << 1463165630.67470193 XC 3D grid (3916.07938s) stopped
T02 >> 1463165630.67475009 Poisson (1404.76841s) started
T02 << 1463165640.08588099 Poisson (1414.17954s) stopped
T02 >> 1463165640.08596492 Hartree integrate/restrict (53.82220s) started
T02 << 1463165640.13058090 Hartree integrate/restrict (53.86681s) stopped
T02 >> 1463165640.13063598 Hartree integrate/restrict (53.86685s) started
T02 << 1463165640.45706010 Hartree integrate/restrict (54.19327s) stopped
T02 >> 1463165640.45716691 Atomic (1595.67345s) started
T02 >> 1463165640.46211004 XC Correction (0.00550s) started
T02 << 1463165640.46214008 XC Correction (0.00553s) stopped
T02 << 1463165653.84927893 Atomic (1609.06557s) stopped
T02 >> 1463165653.84954405 Communicate (1327.77331s) started
T02 << 1463165667.25657797 Communicate (1341.18034s) stopped
T02 << 1463165667.25661898 Hamiltonian (8338.17938s) stopped
T02 << 1463165667.25663304 LCAO WFS Initialize (10372.17438s) stopped
T02 << 1463165667.26982403 Initialization (20938.57732s) stopped
T02 >> 1463165667.30047798 SCF-cycle (92891.75247s) started
T02 >> 1463165667.30054402 LCAO eigensolver (49848.47982s) started
T02 >> 1463165667.30055809 Potential matrix (1038.59762s) started
T02 << 1463165668.72943306 Potential matrix (1040.02649s) stopped
T02 >> 1463165668.72953606 DistributedAtomicCorrection (578.89116s) started
T02 << 1463165669.53701591 DistributedAtomicCorrection (579.69864s) stopped
T02 >> 1463165669.53714108 Distribute overlap matrix (5257.30580s) started
T02 >> 1463165669.53716707 blocked summation (4252.43948s) started
T02 << 1463165677.05376005 blocked summation (4259.95607s) stopped
T02 >> 1463165677.06295609 Scalapack redistribute (997.90242s) started
T02 << 1463165677.33681703 Scalapack redistribute (998.17628s) stopped
T02 << 1463165677.33691812 Distribute overlap matrix (5265.10557s) stopped
T02 >> 1463165677.34193110 Blacs Orbital Layouts (40937.86877s) started
T02 >> 1463165677.34960008 General diagonalize (40710.45337s) started
T02 << 1463165734.14110899 General diagonalize (40767.24488s) stopped
T02 >> 1463165734.14116001 Redistribute coefs (3.57784s) started
T02 << 1463165734.14630198 Redistribute coefs (3.58298s) stopped
T02 >> 1463165734.14634895 Send coefs to domains (217.61465s) started
T02 << 1463165734.27110696 Send coefs to domains (217.73941s) stopped
T02 << 1463165734.27139497 Blacs Orbital Layouts (40994.79824s) stopped
T02 >> 1463165734.27143097 Calculate projections (2032.30135s) started
T02 << 1463165737.09633493 Calculate projections (2035.12625s) stopped
T02 << 1463165737.09672809 LCAO eigensolver (49918.27601s) stopped
T02 >> 1463165738.17105699 Density (11067.37774s) started
T02 >> 1463165738.17107296 Pseudo density (9142.19294s) started
T02 >> 1463165738.17446589 Calculate density matrix (8350.45188s) started
T02 << 1463165752.61568189 Calculate density matrix (8364.89310s) stopped
T02 >> 1463165752.61578894 Construct density (779.93816s) started
T02 << 1463165753.99054193 Construct density (781.31291s) stopped
T02 >> 1463165754.00691795 Symmetrize density (0.04818s) started
T02 << 1463165754.00698805 Symmetrize density (0.04825s) stopped
T02 << 1463165754.00927997 Pseudo density (9158.03115s) stopped
T02 >> 1463165754.00934696 Atomic density matrices (1685.86769s) started
T02 << 1463165756.89351392 Atomic density matrices (1688.75186s) stopped
T02 >> 1463165756.89356899 Multipole moments (8.09687s) started
T02 << 1463165756.91171789 Multipole moments (8.11502s) stopped
T02 >> 1463165756.91174412 Normalize (3.72103s) started
T02 << 1463165756.91818404 Normalize (3.72747s) stopped
T02 >> 1463165756.91823697 Mix (227.44945s) started
T02 << 1463165757.31455588 Mix (227.84577s) stopped
T02 << 1463165757.31460905 Density (11086.52129s) stopped
T02 >> 1463165757.31463695 Hamiltonian (31094.21814s) started
T02 >> 1463165757.31465292 vbar (14.09295s) started
T02 << 1463165757.33380198 vbar (14.11210s) stopped
T02 >> 1463165757.33391404 XC 3D grid (16203.08191s) started
T02 >> 1463165757.84712696 van der Waals (15677.27824s) started
T02 >> 1463165757.95440507 semilocal (3153.23974s) started
T02 << 1463165763.41724896 semilocal (3158.70259s) stopped
T02 >> 1463165763.48429894 redistribute (1598.77784s) started
T02 << 1463165764.38978195 redistribute (1599.68332s) stopped
T02 >> 1463165764.38995790 libvdwxc nonlocal (10822.06155s) started
T02 << 1463165783.35756302 libvdwxc nonlocal (10841.02915s) stopped
T02 >> 1463165783.35765004 redistribute (1599.68336s) started
T02 << 1463165784.99321389 redistribute (1601.31892s) stopped
T02 << 1463165784.99491906 van der Waals (15704.42603s) stopped
T02 << 1463165785.40988994 XC 3D grid (16231.15789s) stopped
T02 >> 1463165785.40993595 Poisson (2876.44383s) started
T02 << 1463165789.80465102 Poisson (2880.83855s) stopped
T02 >> 1463165789.80475998 Hartree integrate/restrict (222.90753s) started
T02 << 1463165789.85068488 Hartree integrate/restrict (222.95345s) stopped
T02 >> 1463165789.85074496 Hartree integrate/restrict (222.95349s) started
T02 << 1463165790.17344809 Hartree integrate/restrict (223.27619s) stopped
T02 >> 1463165790.17353392 Atomic (6357.35657s) started
T02 >> 1463165790.17737198 XC Correction (0.02178s) started
T02 << 1463165790.17740393 XC Correction (0.02181s) stopped
T02 << 1463165803.49682903 Atomic (6370.67986s) stopped
T02 >> 1463165803.49699903 Communicate (5420.16085s) started
T02 << 1463165816.98967600 Communicate (5433.65353s) stopped
T02 << 1463165816.98974490 Hamiltonian (31153.89325s) stopped
T02 >> 1463165816.98977399 LCAO eigensolver (49918.27603s) started
T02 >> 1463165816.98978710 Potential matrix (1040.02655s) started
T02 << 1463165818.42018795 Potential matrix (1041.45695s) stopped
T02 >> 1463165818.42028999 DistributedAtomicCorrection (579.69868s) started
T02 << 1463165819.23119998 DistributedAtomicCorrection (580.50959s) stopped
T02 >> 1463165819.23132992 Distribute overlap matrix (5265.10559s) started
T02 >> 1463165819.23135591 blocked summation (4259.95611s) started
T02 << 1463165826.80283499 blocked summation (4267.52759s) stopped
T02 >> 1463165826.81377411 Scalapack redistribute (998.17635s) started
T02 << 1463165827.09525895 Scalapack redistribute (998.45784s) stopped
T02 << 1463165827.09538507 Distribute overlap matrix (5272.96964s) stopped
T02 >> 1463165827.10011911 Blacs Orbital Layouts (40994.79826s) started
T02 >> 1463165827.10804391 General diagonalize (40767.24493s) started
T02 << 1463165884.74450111 General diagonalize (40824.88138s) stopped
T02 >> 1463165884.74455309 Redistribute coefs (3.58301s) started
T02 << 1463165884.74979305 Redistribute coefs (3.58825s) stopped
T02 >> 1463165884.74984193 Send coefs to domains (217.73949s) started
T02 << 1463165884.84566402 Send coefs to domains (217.83531s) stopped
T02 << 1463165884.84592199 Blacs Orbital Layouts (41052.54406s) stopped
T02 >> 1463165884.84597301 Calculate projections (2035.12631s) started
T02 << 1463165887.66964197 Calculate projections (2037.94998s) stopped
T02 << 1463165887.67000794 LCAO eigensolver (49988.95626s) stopped
T02 >> 1463165888.75299096 Density (11086.52130s) started
T02 >> 1463165888.75300694 Pseudo density (9158.03121s) started
T02 >> 1463165888.75622702 Calculate density matrix (8364.89317s) started
T02 << 1463165903.07633495 Calculate density matrix (8379.21328s) stopped
T02 >> 1463165903.07642794 Construct density (781.31297s) started
T02 << 1463165904.45170593 Construct density (782.68825s) stopped
T02 >> 1463165904.46795702 Symmetrize density (0.04827s) started
T02 << 1463165904.46802402 Symmetrize density (0.04834s) stopped
T02 << 1463165904.47030091 Pseudo density (9173.74850s) stopped
T02 >> 1463165904.47037005 Atomic density matrices (1688.75189s) started
T02 << 1463165907.37807894 Atomic density matrices (1691.65960s) stopped
T02 >> 1463165907.37813497 Multipole moments (8.11504s) started
T02 << 1463165907.39588499 Multipole moments (8.13279s) stopped
T02 >> 1463165907.39590907 Normalize (3.72751s) started
T02 << 1463165907.40320802 Normalize (3.73481s) stopped
T02 >> 1463165907.40325999 Mix (227.84583s) started
T02 << 1463165907.88331008 Mix (228.32588s) stopped
T02 << 1463165907.88336897 Density (11105.65168s) stopped
T02 >> 1463165907.88339806 Hamiltonian (31153.89327s) started
T02 >> 1463165907.88341403 vbar (14.11216s) started
T02 << 1463165907.90240002 vbar (14.13115s) stopped
T02 >> 1463165907.90251207 XC 3D grid (16231.15793s) started
T02 >> 1463165908.36701989 van der Waals (15704.42611s) started
T02 >> 1463165908.47633696 semilocal (3158.70264s) started
T02 << 1463165913.80852604 semilocal (3164.03483s) stopped
T02 >> 1463165913.87682509 redistribute (1601.31900s) started
T02 << 1463165914.90685105 redistribute (1602.34903s) stopped
T02 >> 1463165914.90703011 libvdwxc nonlocal (10841.02921s) started
T02 << 1463165933.72738910 libvdwxc nonlocal (10859.84957s) stopped
T02 >> 1463165933.72744608 redistribute (1602.34907s) started
T02 << 1463165935.40928411 redistribute (1604.03090s) stopped
T02 << 1463165935.41149497 van der Waals (15731.47058s) stopped
T02 << 1463165935.83067989 XC 3D grid (16259.08609s) stopped
T02 >> 1463165935.83073211 Poisson (2880.83863s) started
T02 << 1463165940.28045607 Poisson (2885.28836s) stopped
T02 >> 1463165940.28055811 Hartree integrate/restrict (223.27623s) started
T02 << 1463165940.32673001 Hartree integrate/restrict (223.32241s) stopped
T02 >> 1463165940.32685995 Hartree integrate/restrict (223.32249s) started
T02 << 1463165940.72899199 Hartree integrate/restrict (223.72463s) stopped
T02 >> 1463165940.72907901 Atomic (6370.67989s) started
T02 >> 1463165940.73272610 XC Correction (0.02183s) started
T02 << 1463165940.73275995 XC Correction (0.02186s) stopped
T02 << 1463165954.02848911 Atomic (6383.97930s) stopped
T02 >> 1463165954.02863789 Communicate (5433.65359s) started
T02 << 1463165967.82445693 Communicate (5447.44940s) stopped
T02 << 1463165967.82449698 Hamiltonian (31213.83436s) stopped
T02 >> 1463165967.82452393 LCAO eigensolver (49988.95628s) started
T02 >> 1463165967.82453799 Potential matrix (1041.45701s) started
T02 << 1463165969.24707198 Potential matrix (1042.87955s) stopped
T02 >> 1463165969.24717498 DistributedAtomicCorrection (580.50964s) started
T02 << 1463165970.05548906 DistributedAtomicCorrection (581.31795s) stopped
T02 >> 1463165970.05562401 Distribute overlap matrix (5272.96966s) started
T02 >> 1463165970.05565190 blocked summation (4267.52763s) started
T02 << 1463165977.56611490 blocked summation (4275.03809s) stopped
T02 >> 1463165977.57651091 Scalapack redistribute (998.45791s) started
T02 << 1463165977.86485600 Scalapack redistribute (998.74626s) stopped
T02 << 1463165977.86500502 Distribute overlap matrix (5280.77904s) stopped
T02 >> 1463165977.87000608 Blacs Orbital Layouts (41052.54408s) started
T02 >> 1463165977.87801194 General diagonalize (40824.88143s) started
T02 << 1463166036.15327191 General diagonalize (40883.15669s) stopped
T02 >> 1463166036.15332508 Redistribute coefs (3.58829s) started
T02 << 1463166036.15890098 Redistribute coefs (3.59387s) stopped
T02 >> 1463166036.15897107 Send coefs to domains (217.83538s) started
T02 << 1463166036.26099992 Send coefs to domains (217.93740s) stopped
T02 << 1463166036.26122189 Blacs Orbital Layouts (41110.93530s) stopped
T02 >> 1463166036.26127005 Calculate projections (2037.95004s) started
T02 << 1463166039.08631611 Calculate projections (2040.77509s) stopped
T02 << 1463166039.08669591 LCAO eigensolver (50060.21845s) stopped
T02 >> 1463166040.18636203 Density (11105.65169s) started
T02 >> 1463166040.18637896 Pseudo density (9173.74855s) started
T02 >> 1463166040.18925500 Calculate density matrix (8379.21334s) started
T02 << 1463166054.50201797 Calculate density matrix (8393.52611s) stopped
T02 >> 1463166054.50208211 Construct density (782.68831s) started
T02 << 1463166055.87791300 Construct density (784.06414s) stopped
T02 >> 1463166055.89423299 Symmetrize density (0.04835s) started
T02 << 1463166055.89430189 Symmetrize density (0.04842s) stopped
T02 << 1463166055.89658689 Pseudo density (9189.45876s) stopped
T02 >> 1463166055.89665604 Atomic density matrices (1691.65963s) started
T02 << 1463166058.74277401 Atomic density matrices (1694.50575s) stopped
T02 >> 1463166058.74283099 Multipole moments (8.13280s) started
T02 << 1463166058.76094294 Multipole moments (8.15092s) stopped
T02 >> 1463166058.76096797 Normalize (3.73485s) started
T02 << 1463166058.76736307 Normalize (3.74124s) stopped
T02 >> 1463166058.76741195 Mix (228.32593s) started
T02 << 1463166059.14623690 Mix (228.70476s) stopped
T02 << 1463166059.14627504 Density (11124.61161s) stopped
T02 >> 1463166059.14630294 Hamiltonian (31213.83438s) started
T02 >> 1463166059.14631891 vbar (14.13121s) started
T02 << 1463166059.17742801 vbar (14.16232s) stopped
T02 >> 1463166059.17758393 XC 3D grid (16259.08613s) started
T02 >> 1463166059.63102102 van der Waals (15731.47070s) started
T02 >> 1463166059.73767304 semilocal (3164.03496s) started
T02 << 1463166065.08282900 semilocal (3169.38011s) stopped
T02 >> 1463166065.15120292 redistribute (1604.03104s) started
T02 << 1463166066.16353607 redistribute (1605.04337s) stopped
T02 >> 1463166066.16371799 libvdwxc nonlocal (10859.84961s) started
T02 << 1463166085.35059810 libvdwxc nonlocal (10879.03649s) stopped
T02 >> 1463166085.35070610 redistribute (1605.04341s) started
T02 << 1463166087.03397107 redistribute (1606.72667s) stopped
T02 << 1463166087.03605390 van der Waals (15758.87573s) stopped
T02 << 1463166087.45313096 XC 3D grid (16287.36168s) stopped
T02 >> 1463166087.45318198 Poisson (2885.28844s) started
T02 << 1463166092.02213812 Poisson (2889.85739s) stopped
T02 >> 1463166092.02230811 Hartree integrate/restrict (223.72467s) started
T02 << 1463166092.07017112 Hartree integrate/restrict (223.77253s) stopped
T02 >> 1463166092.07023311 Hartree integrate/restrict (223.77257s) started
T02 << 1463166092.39587688 Hartree integrate/restrict (224.09821s) stopped
T02 >> 1463166092.39596295 Atomic (6383.97932s) started
T02 >> 1463166092.39949608 XC Correction (0.02187s) started
T02 << 1463166092.39951706 XC Correction (0.02190s) stopped
T02 << 1463166105.67692089 Atomic (6397.26028s) stopped
T02 >> 1463166105.67707396 Communicate (5447.44943s) started
T02 << 1463166119.27925801 Communicate (5461.05162s) stopped
T02 << 1463166119.27929401 Hamiltonian (31273.96737s) stopped
T02 >> 1463166119.27932000 LCAO eigensolver (50060.21847s) started
T02 >> 1463166119.27933407 Potential matrix (1042.87961s) started
T02 << 1463166120.70018792 Potential matrix (1044.30046s) stopped
T02 >> 1463166120.70027399 DistributedAtomicCorrection (581.31799s) started
T02 << 1463166121.55256200 DistributedAtomicCorrection (582.17028s) stopped
T02 >> 1463166121.55268312 Distribute overlap matrix (5280.77905s) started
T02 >> 1463166121.55271006 blocked summation (4275.03813s) started
T02 << 1463166129.05763102 blocked summation (4282.54305s) stopped
T02 >> 1463166129.06750107 Scalapack redistribute (998.74635s) started
T02 << 1463166129.36634803 Scalapack redistribute (999.04520s) stopped
T02 << 1463166129.36645794 Distribute overlap matrix (5288.59283s) stopped
T02 >> 1463166129.37073302 Blacs Orbital Layouts (41110.93532s) started
T02 >> 1463166129.37845898 General diagonalize (40883.15673s) started
T02 << 1463166184.61559010 General diagonalize (40938.39386s) stopped
T02 >> 1463166184.61564493 Redistribute coefs (3.59393s) started
T02 << 1463166184.62079811 Redistribute coefs (3.59908s) stopped
T02 >> 1463166184.62084508 Send coefs to domains (217.93745s) started
T02 << 1463166184.96300006 Send coefs to domains (218.27960s) stopped
T02 << 1463166184.96325397 Blacs Orbital Layouts (41166.52784s) stopped
T02 >> 1463166184.96330404 Calculate projections (2040.77515s) started
T02 << 1463166187.78675294 Calculate projections (2043.59860s) stopped
T02 << 1463166187.78710389 LCAO eigensolver (50128.72625s) stopped
T02 >> 1463166188.87153196 Density (11124.61162s) started
T02 >> 1463166188.87155008 Pseudo density (9189.45882s) started
T02 >> 1463166188.87493992 Calculate density matrix (8393.52615s) started
T02 << 1463166203.24765992 Calculate density matrix (8407.89887s) stopped
T02 >> 1463166203.24772501 Construct density (784.06420s) started
T02 << 1463166204.61883998 Construct density (785.43532s) stopped
T02 >> 1463166204.63511300 Symmetrize density (0.04844s) started
T02 << 1463166204.63518000 Symmetrize density (0.04851s) stopped
T02 << 1463166204.63745809 Pseudo density (9205.22473s) stopped
T02 >> 1463166204.63752508 Atomic density matrices (1694.50578s) started
T02 << 1463166207.46504807 Atomic density matrices (1697.33330s) stopped
T02 >> 1463166207.46510410 Multipole moments (8.15093s) started
T02 << 1463166207.48376012 Multipole moments (8.16959s) stopped
T02 >> 1463166207.48378491 Normalize (3.74128s) started
T02 << 1463166207.49244094 Normalize (3.74993s) stopped
T02 >> 1463166207.49249697 Mix (228.70479s) started
T02 << 1463166207.99132705 Mix (229.20362s) stopped
T02 << 1463166207.99137902 Density (11143.73147s) stopped
T02 >> 1463166207.99140692 Hamiltonian (31273.96738s) started
T02 >> 1463166207.99142194 vbar (14.16242s) started
T02 << 1463166208.03008008 vbar (14.20107s) stopped
T02 >> 1463166208.03014398 XC 3D grid (16287.36172s) started
T02 >> 1463166208.57808208 van der Waals (15758.87585s) started
T02 >> 1463166208.68125200 semilocal (3169.38024s) started
T02 << 1463166214.09995103 semilocal (3174.79894s) stopped
T02 >> 1463166214.17028308 redistribute (1606.72674s) started
T02 << 1463166215.13601208 redistribute (1607.69247s) stopped
T02 >> 1463166215.13614106 libvdwxc nonlocal (10879.03655s) started
T02 << 1463166233.48960400 libvdwxc nonlocal (10897.39001s) stopped
T02 >> 1463166233.48969007 redistribute (1607.69250s) started
T02 << 1463166235.30577111 redistribute (1609.50858s) stopped
T02 << 1463166235.30767393 van der Waals (15785.60544s) stopped
T02 << 1463166235.71893597 XC 3D grid (16315.05051s) stopped
T02 >> 1463166235.71897888 Poisson (2889.85754s) started
T02 << 1463166240.11494398 Poisson (2894.25350s) stopped
T02 >> 1463166240.11501789 Hartree integrate/restrict (224.09825s) started
T02 << 1463166240.15852690 Hartree integrate/restrict (224.14176s) stopped
T02 >> 1463166240.15857697 Hartree integrate/restrict (224.14179s) started
T02 << 1463166240.49257493 Hartree integrate/restrict (224.47579s) stopped
T02 >> 1463166240.49267101 Atomic (6397.26031s) started
T02 >> 1463166240.49623203 XC Correction (0.02191s) started
T02 << 1463166240.49626398 XC Correction (0.02194s) stopped
T02 << 1463166253.37027192 Atomic (6410.13791s) stopped
T02 >> 1463166253.37042093 Communicate (5461.05164s) started
T02 << 1463166267.16324306 Communicate (5474.84446s) stopped
T02 << 1463166267.16328001 Hamiltonian (31333.13925s) stopped
T02 >> 1463166267.16330504 LCAO eigensolver (50128.72627s) started
T02 >> 1463166267.16331911 Potential matrix (1044.30051s) started
T02 << 1463166268.58146811 Potential matrix (1045.71866s) stopped
T02 >> 1463166268.58155298 DistributedAtomicCorrection (582.17032s) started
T02 << 1463166269.41000390 DistributedAtomicCorrection (582.99878s) stopped
T02 >> 1463166269.41012192 Distribute overlap matrix (5288.59284s) started
T02 >> 1463166269.41014791 blocked summation (4282.54309s) started
T02 << 1463166276.97545409 blocked summation (4290.10840s) stopped
T02 >> 1463166276.98566198 Scalapack redistribute (999.04526s) started
T02 << 1463166277.27398491 Scalapack redistribute (999.33359s) stopped
T02 << 1463166277.27411294 Distribute overlap matrix (5296.45683s) stopped
T02 >> 1463166277.27873707 Blacs Orbital Layouts (41166.52786s) started
T02 >> 1463166277.28667307 General diagonalize (40938.39390s) started
T02 << 1463166335.86091208 General diagonalize (40996.96814s) stopped
T02 >> 1463166335.86096311 Redistribute coefs (3.59912s) started
T02 << 1463166335.86632395 Redistribute coefs (3.60448s) stopped
T02 >> 1463166335.86639309 Send coefs to domains (218.27965s) started
T02 << 1463166336.23882794 Send coefs to domains (218.65208s) stopped
T02 << 1463166336.23906302 Blacs Orbital Layouts (41225.48819s) stopped
T02 >> 1463166336.23910904 Calculate projections (2043.59866s) started
T02 << 1463166339.06812310 Calculate projections (2046.42767s) stopped
T02 << 1463166339.06848311 LCAO eigensolver (50200.63145s) stopped
T02 << 1463166340.16237402 SCF-cycle (93564.61437s) stopped
T02 >> 1463166344.60398889 Force calculation (12180.77916s) started
T02 >> 1463166344.60402703 LCAO forces (9806.57604s) started
T02 >> 1463166344.60438490 Initial (0.00317s) started
T02 << 1463166344.60439610 Initial (0.00318s) stopped
T02 >> 1463166344.61170506 Get density matrix (5229.74335s) started
T02 << 1463166353.82212996 Get density matrix (5238.95378s) stopped
T02 >> 1463166353.82219195 Potential (1359.88246s) started
T02 << 1463166363.42320991 Potential (1369.48348s) stopped
T02 >> 1463166363.42328405 Get density matrix (5238.95383s) started
T02 << 1463166391.73721099 Get density matrix (5267.26775s) stopped
T02 >> 1463166391.73728299 Prepare TCI loop (395.98285s) started
T02 >> 1463166391.73790598 Get neighbors (305.42546s) started
T02 << 1463166394.08515406 Get neighbors (307.77271s) stopped
T02 >> 1463166394.08547902 broadcast dH (90.39110s) started
T02 << 1463166394.91281796 broadcast dH (91.21844s) stopped
T02 << 1463166394.91286707 Prepare TCI loop (399.15843s) stopped
T02 >> 1463166394.91288710 Not so complicated loop (904.75217s) started
T02 << 1463166401.75733209 Not so complicated loop (911.59662s) stopped
T02 >> 1463166401.90828609 Complicated loop (1894.48205s) started
T02 << 1463166415.95314288 Complicated loop (1908.52690s) stopped
T02 >> 1463166415.96358895 Wait for sum (0.01534s) started
T02 << 1463166415.96369100 Wait for sum (0.01545s) stopped
T02 << 1463166415.96373796 LCAO forces (9877.93575s) stopped
T02 << 1463166433.50189805 Force calculation (12269.67707s) stopped
T02 >> 1463166433.52234507 Initialization (20938.57734s) started
T02 << 1463166433.52256393 Initialization (20938.57756s) stopped
T02 >> 1463166433.52284193 Initialization (20938.57758s) started
T02 << 1463166433.52298188 Initialization (20938.57772s) stopped
T02 >> 1463166433.52311802 Initialization (20938.57774s) started
T02 << 1463166433.52325511 Initialization (20938.57787s) stopped
T02 >> 1463166453.87504792 Initialization (20938.57789s) started
T02 >> 1463166453.95916700 Basic WFS set positions (21.11594s) started
T02 >> 1463166453.95919609 Redistribute (0.05430s) started
T02 << 1463166453.95933390 Redistribute (0.05444s) stopped
T02 << 1463166454.14411807 Basic WFS set positions (21.30089s) stopped
T02 >> 1463166454.14416409 Basis functions set positions (324.50772s) started
T02 << 1463166456.58652997 Basis functions set positions (326.95008s) stopped
T02 >> 1463166456.59190512 TCI: Calculate S, T, P (3066.61840s) started
T02 << 1463166481.12797594 TCI: Calculate S, T, P (3091.15447s) stopped
T02 >> 1463166481.12810612 blocked summation (6127.08465s) started
T02 << 1463166535.64674807 blocked summation (6181.60329s) stopped
T02 >> 1463166535.65608001 Scalapack redistribute (741.57193s) started
T02 << 1463166540.21584296 Scalapack redistribute (746.13169s) stopped
T02 >> 1463166540.21694207 blocked summation (6181.60333s) started
T02 << 1463166541.26601601 blocked summation (6182.65241s) stopped
T02 >> 1463166541.27549601 Scalapack redistribute (746.13173s) started
T02 << 1463166541.60739207 Scalapack redistribute (746.46363s) stopped
T02 >> 1463166541.60983992 Redistribute (0.21086s) started
T02 << 1463166541.61068010 Redistribute (0.21170s) stopped
T02 >> 1463166543.62967396 Redistribute (0.21172s) started
T02 << 1463166543.63036895 Redistribute (0.21241s) stopped
T02 >> 1463166543.65122199 LCAO WFS Initialize (10372.17440s) started
T02 >> 1463166543.65129399 Density initialize from wavefunctions (2032.97018s) started
T02 >> 1463166543.65588689 Calculate density matrix (1394.61012s) started
T02 << 1463166553.58449006 Calculate density matrix (1404.53872s) stopped
T02 >> 1463166553.58455992 Construct density (186.91817s) started
T02 << 1463166554.90465498 Construct density (188.23826s) stopped
T02 >> 1463166554.91862011 Symmetrize density (0.01139s) started
T02 << 1463166554.91869092 Symmetrize density (0.01146s) stopped
T02 << 1463166558.16175604 Density initialize from wavefunctions (2047.48064s) stopped
T02 >> 1463166558.16229200 Hamiltonian (8338.17940s) started
T02 >> 1463166558.16231489 vbar (3.40375s) started
T02 << 1463166558.18675995 vbar (3.42819s) stopped
T02 >> 1463166558.18688893 XC 3D grid (3916.07942s) started
T02 >> 1463166558.70413589 van der Waals (3788.81674s) started
T02 >> 1463166558.81253695 semilocal (769.14310s) started
T02 << 1463166564.27338910 semilocal (774.60395s) stopped
T02 >> 1463166564.33961296 redistribute (377.46068s) started
T02 << 1463166565.25389695 redistribute (378.37496s) stopped
T02 >> 1463166565.25394797 libvdwxc nonlocal (2617.29846s) started
T02 << 1463166584.21941710 libvdwxc nonlocal (2636.26393s) stopped
T02 >> 1463166584.21947908 redistribute (378.37500s) started
T02 << 1463166585.83732796 redistribute (379.99285s) stopped
T02 << 1463166585.83887506 van der Waals (3815.95148s) stopped
T02 << 1463166586.25393105 XC 3D grid (3944.14646s) stopped
T02 >> 1463166586.25398111 Poisson (1414.17960s) started
T02 << 1463166595.73287010 Poisson (1423.65849s) stopped
T02 >> 1463166595.73299289 Hartree integrate/restrict (54.19332s) started
T02 << 1463166595.77462006 Hartree integrate/restrict (54.23495s) stopped
T02 >> 1463166595.77467489 Hartree integrate/restrict (54.23498s) started
T02 << 1463166596.13702202 Hartree integrate/restrict (54.59733s) stopped
T02 >> 1463166596.13711810 Atomic (1609.06560s) started
T02 >> 1463166596.14198399 XC Correction (0.00555s) started
T02 << 1463166596.14201307 XC Correction (0.00558s) stopped
T02 << 1463166609.46545506 Atomic (1622.39394s) stopped
T02 >> 1463166609.46571803 Communicate (1341.18037s) started
T02 << 1463166623.49968004 Communicate (1355.21433s) stopped
T02 << 1463166623.49971509 Hamiltonian (8403.51682s) stopped
T02 << 1463166623.49973011 LCAO WFS Initialize (10452.02291s) stopped
T02 << 1463166623.51292706 Initialization (21108.21577s) stopped
T02 >> 1463166623.54320407 SCF-cycle (93564.61439s) started
T02 >> 1463166623.54327106 LCAO eigensolver (50200.63147s) started
T02 >> 1463166623.54328489 Potential matrix (1045.71871s) started
T02 << 1463166624.95721412 Potential matrix (1047.13264s) stopped
T02 >> 1463166624.95730400 DistributedAtomicCorrection (582.99882s) started
T02 << 1463166625.75432992 DistributedAtomicCorrection (583.79585s) stopped
T02 >> 1463166625.75446701 Distribute overlap matrix (5296.45684s) started
T02 >> 1463166625.75449300 blocked summation (4290.10843s) started
T02 << 1463166633.32666206 blocked summation (4297.68060s) stopped
T02 >> 1463166633.33583212 Scalapack redistribute (999.33366s) started
T02 << 1463166633.62175608 Scalapack redistribute (999.61958s) stopped
T02 << 1463166633.62184000 Distribute overlap matrix (5304.32421s) stopped
T02 >> 1463166633.62701392 Blacs Orbital Layouts (41225.48820s) started
T02 >> 1463166633.63578105 General diagonalize (40996.96818s) started
T02 << 1463166688.48464108 General diagonalize (41051.81704s) stopped
T02 >> 1463166688.48469305 Redistribute coefs (3.60454s) started
T02 << 1463166688.49018407 Redistribute coefs (3.61003s) stopped
T02 >> 1463166688.49025393 Send coefs to domains (218.65213s) started
T02 << 1463166688.93362594 Send coefs to domains (219.09551s) stopped
T02 << 1463166688.93398094 Blacs Orbital Layouts (41280.79517s) stopped
T02 >> 1463166688.93401504 Calculate projections (2046.42773s) started
T02 << 1463166691.74620795 Calculate projections (2049.23992s) stopped
T02 << 1463166691.74657202 LCAO eigensolver (50268.83477s) stopped
T02 >> 1463166692.84837389 Density (11143.73148s) started
T02 >> 1463166692.84839106 Pseudo density (9205.22478s) started
T02 >> 1463166692.85087299 Calculate density matrix (8407.89891s) started
T02 << 1463166707.12622190 Calculate density matrix (8422.17426s) stopped
T02 >> 1463166707.12630200 Construct density (785.43538s) started
T02 << 1463166708.45065188 Construct density (786.75973s) stopped
T02 >> 1463166708.46511793 Symmetrize density (0.04853s) started
T02 << 1463166708.46518493 Symmetrize density (0.04860s) stopped
T02 << 1463166708.46706796 Pseudo density (9220.84346s) stopped
T02 >> 1463166708.46713591 Atomic density matrices (1697.33333s) started
T02 << 1463166711.39699888 Atomic density matrices (1700.26319s) stopped
T02 >> 1463166711.39705396 Multipole moments (8.16961s) started
T02 << 1463166711.41420603 Multipole moments (8.18676s) stopped
T02 >> 1463166711.41423106 Normalize (3.74997s) started
T02 << 1463166711.42003202 Normalize (3.75577s) stopped
T02 >> 1463166711.42011499 Mix (229.20368s) started
T02 << 1463166711.75837398 Mix (229.54194s) stopped
T02 << 1463166711.75843811 Density (11162.64154s) stopped
T02 >> 1463166711.75846910 Hamiltonian (31333.13927s) started
T02 >> 1463166711.75848508 vbar (14.20111s) started
T02 << 1463166711.78794408 vbar (14.23057s) stopped
T02 >> 1463166711.78810406 XC 3D grid (16315.05054s) started
T02 >> 1463166712.24411011 van der Waals (15785.60554s) started
T02 >> 1463166712.35022497 semilocal (3174.79905s) started
T02 << 1463166717.71922994 semilocal (3180.16805s) stopped
T02 >> 1463166717.79076290 redistribute (1609.50866s) started
T02 << 1463166718.81903291 redistribute (1610.53693s) stopped
T02 >> 1463166718.81920600 libvdwxc nonlocal (10897.39008s) started
T02 << 1463166737.44894195 libvdwxc nonlocal (10916.01981s) stopped
T02 >> 1463166737.44901395 redistribute (1610.53697s) started
T02 << 1463166739.17602992 redistribute (1612.26399s) stopped
T02 << 1463166739.17741895 van der Waals (15812.53885s) stopped
T02 << 1463166739.60805202 XC 3D grid (16342.87049s) stopped
T02 >> 1463166739.60809803 Poisson (2894.25356s) started
T02 << 1463166743.98855305 Poisson (2898.63401s) stopped
T02 >> 1463166743.98869205 Hartree integrate/restrict (224.47583s) started
T02 << 1463166744.02979803 Hartree integrate/restrict (224.51693s) stopped
T02 >> 1463166744.02985191 Hartree integrate/restrict (224.51697s) started
T02 << 1463166744.37227392 Hartree integrate/restrict (224.85939s) stopped
T02 >> 1463166744.37236094 Atomic (6410.13794s) started
T02 >> 1463166744.37614202 XC Correction (0.02196s) started
T02 << 1463166744.37617397 XC Correction (0.02199s) stopped
T02 << 1463166757.74706101 Atomic (6423.51264s) stopped
T02 >> 1463166757.74723697 Communicate (5474.84449s) started
T02 << 1463166771.89182901 Communicate (5488.98908s) stopped
T02 << 1463166771.89186907 Hamiltonian (31393.27267s) stopped
T02 >> 1463166771.89189601 LCAO eigensolver (50268.83479s) started
T02 >> 1463166771.89191103 Potential matrix (1047.13269s) started
T02 << 1463166773.30442810 Potential matrix (1048.54521s) stopped
T02 >> 1463166773.30451608 DistributedAtomicCorrection (583.79589s) started
T02 << 1463166774.11309791 DistributedAtomicCorrection (584.60447s) stopped
T02 >> 1463166774.11324501 Distribute overlap matrix (5304.32423s) started
T02 >> 1463166774.11327100 blocked summation (4297.68064s) started
T02 << 1463166781.62638497 blocked summation (4305.19375s) stopped
T02 >> 1463166781.63657594 Scalapack redistribute (999.61964s) started
T02 << 1463166781.91499209 Scalapack redistribute (999.89806s) stopped
T02 << 1463166781.91509795 Distribute overlap matrix (5312.12608s) stopped
T02 >> 1463166781.92009592 Blacs Orbital Layouts (41280.79519s) started
T02 >> 1463166781.92850208 General diagonalize (41051.81708s) started
T02 << 1463166837.41201210 General diagonalize (41107.30059s) stopped
T02 >> 1463166837.41205812 Redistribute coefs (3.61008s) started
T02 << 1463166837.41739392 Redistribute coefs (3.61542s) stopped
T02 >> 1463166837.41743398 Send coefs to domains (219.09556s) started
T02 << 1463166837.50656891 Send coefs to domains (219.18469s) stopped
T02 << 1463166837.50716400 Blacs Orbital Layouts (41336.38226s) stopped
T02 >> 1463166837.50721312 Calculate projections (2049.23998s) started
T02 << 1463166840.33793712 Calculate projections (2052.07070s) stopped
T02 << 1463166840.33834791 LCAO eigensolver (50337.28124s) stopped
T02 >> 1463166841.42316294 Density (11162.64156s) started
T02 >> 1463166841.42317891 Pseudo density (9220.84351s) started
T02 >> 1463166841.42654705 Calculate density matrix (8422.17431s) started
T02 << 1463166855.72940803 Calculate density matrix (8436.47717s) stopped
T02 >> 1463166855.72951889 Construct density (786.75979s) started
T02 << 1463166857.04621410 Construct density (788.07649s) stopped
T02 >> 1463166857.06247401 Symmetrize density (0.04862s) started
T02 << 1463166857.06253004 Symmetrize density (0.04867s) stopped
T02 << 1463166857.06485295 Pseudo density (9236.48518s) stopped
T02 >> 1463166857.06490803 Atomic density matrices (1700.26322s) started
T02 << 1463166860.00663400 Atomic density matrices (1703.20495s) stopped
T02 >> 1463166860.00668597 Multipole moments (8.18678s) started
T02 << 1463166860.02399206 Multipole moments (8.20408s) stopped
T02 >> 1463166860.02401590 Normalize (3.75584s) started
T02 << 1463166860.03114295 Normalize (3.76296s) stopped
T02 >> 1463166860.03119707 Mix (229.54200s) started
T02 << 1463166860.42000008 Mix (229.93080s) stopped
T02 << 1463166860.42005491 Density (11181.63845s) stopped
T02 >> 1463166860.42008305 Hamiltonian (31393.27268s) started
T02 >> 1463166860.42009807 vbar (14.23066s) started
T02 << 1463166860.44358993 vbar (14.25415s) stopped
T02 >> 1463166860.44365096 XC 3D grid (16342.87053s) started
T02 >> 1463166860.94706202 van der Waals (15812.53891s) started
T02 >> 1463166861.05354095 semilocal (3180.16818s) started
T02 << 1463166866.51717806 semilocal (3185.63181s) stopped
T02 >> 1463166866.58876109 redistribute (1612.26404s) started
T02 << 1463166867.50995493 redistribute (1613.18524s) stopped
T02 >> 1463166867.51008010 libvdwxc nonlocal (10916.01986s) started
T02 << 1463166886.08312106 libvdwxc nonlocal (10934.59290s) stopped
T02 >> 1463166886.08319712 redistribute (1613.18527s) started
T02 << 1463166887.94519305 redistribute (1615.04727s) stopped
T02 << 1463166887.94664907 van der Waals (15839.53849s) stopped
T02 << 1463166888.37286997 XC 3D grid (16370.79975s) stopped
T02 >> 1463166888.37291288 Poisson (2898.63413s) started
T02 << 1463166892.75549102 Poisson (2903.01671s) stopped
T02 >> 1463166892.75560188 Hartree integrate/restrict (224.85943s) started
T02 << 1463166892.79014611 Hartree integrate/restrict (224.89397s) stopped
T02 >> 1463166892.79030395 Hartree integrate/restrict (224.89408s) started
T02 << 1463166893.13082600 Hartree integrate/restrict (225.23460s) stopped
T02 >> 1463166893.13089991 Atomic (6423.51267s) started
T02 >> 1463166893.13391304 XC Correction (0.02200s) started
T02 << 1463166893.13394094 XC Correction (0.02203s) stopped
T02 << 1463166906.49937510 Atomic (6436.88114s) stopped
T02 >> 1463166906.49950099 Communicate (5488.98911s) started
T02 << 1463166920.53804493 Communicate (5503.02765s) stopped
T02 << 1463166920.53807807 Hamiltonian (31453.39068s) stopped
T02 >> 1463166920.53810096 LCAO eigensolver (50337.28126s) started
T02 >> 1463166920.53811312 Potential matrix (1048.54526s) started
T02 << 1463166921.95634294 Potential matrix (1049.96349s) stopped
T02 >> 1463166921.95642591 DistributedAtomicCorrection (584.60452s) started
T02 << 1463166922.72488689 DistributedAtomicCorrection (585.37298s) stopped
T02 >> 1463166922.72498393 Distribute overlap matrix (5312.12609s) started
T02 >> 1463166922.72500801 blocked summation (4305.19379s) started
T02 << 1463166930.37144494 blocked summation (4312.84023s) stopped
T02 >> 1463166930.38144994 Scalapack redistribute (999.89812s) started
T02 << 1463166930.66132808 Scalapack redistribute (1000.17800s) stopped
T02 << 1463166930.66142297 Distribute overlap matrix (5320.06253s) stopped
T02 >> 1463166930.66585493 Blacs Orbital Layouts (41336.38228s) started
T02 >> 1463166930.67432308 General diagonalize (41107.30063s) started
T02 << 1463166986.78888702 General diagonalize (41163.41520s) stopped
T02 >> 1463166986.78893995 Redistribute coefs (3.61545s) started
T02 << 1463166986.79462194 Redistribute coefs (3.62113s) stopped
T02 >> 1463166986.79468012 Send coefs to domains (219.18477s) started
T02 << 1463166986.94134808 Send coefs to domains (219.33144s) stopped
T02 << 1463166986.94183993 Blacs Orbital Layouts (41392.65827s) stopped
T02 >> 1463166986.94188809 Calculate projections (2052.07075s) started
T02 << 1463166989.76177812 Calculate projections (2054.89064s) stopped
T02 << 1463166989.76220989 LCAO eigensolver (50406.50537s) stopped
T02 >> 1463166990.84105110 Density (11181.63846s) started
T02 >> 1463166990.84106898 Pseudo density (9236.48523s) started
T02 >> 1463166990.84302711 Calculate density matrix (8436.47726s) started
T02 << 1463167005.32383490 Calculate density matrix (8450.95806s) stopped
T02 >> 1463167005.32390308 Construct density (788.07653s) started
T02 << 1463167006.64514804 Construct density (789.39778s) stopped
T02 >> 1463167006.65977812 Symmetrize density (0.04869s) started
T02 << 1463167006.65984797 Symmetrize density (0.04876s) stopped
T02 << 1463167006.66182303 Pseudo density (9252.30598s) stopped
T02 >> 1463167006.66188908 Atomic density matrices (1703.20497s) started
T02 << 1463167009.49986410 Atomic density matrices (1706.04295s) stopped
T02 >> 1463167009.49992108 Multipole moments (8.20410s) started
T02 << 1463167009.51692700 Multipole moments (8.22110s) stopped
T02 >> 1463167009.51695299 Normalize (3.76300s) started
T02 << 1463167009.52263999 Normalize (3.76869s) stopped
T02 >> 1463167009.52273893 Mix (229.93085s) started
T02 << 1463167009.92560506 Mix (230.33372s) stopped
T02 << 1463167009.92566705 Density (11200.72308s) stopped
T02 >> 1463167009.92569590 Hamiltonian (31453.39069s) started
T02 >> 1463167009.92571092 vbar (14.25418s) started
T02 << 1463167009.95208907 vbar (14.28056s) stopped
T02 >> 1463167009.95222902 XC 3D grid (16370.79978s) started
T02 >> 1463167010.40303493 van der Waals (15839.53855s) started
T02 >> 1463167010.51032305 semilocal (3185.63191s) started
T02 << 1463167015.98538709 semilocal (3191.10697s) stopped
T02 >> 1463167016.05258393 redistribute (1615.04731s) started
T02 << 1463167016.97093010 redistribute (1615.96566s) stopped
T02 >> 1463167016.97105503 libvdwxc nonlocal (10934.59296s) started
T02 << 1463167035.29463696 libvdwxc nonlocal (10952.91654s) stopped
T02 >> 1463167035.29470992 redistribute (1615.96569s) started
T02 << 1463167037.26580596 redistribute (1617.93678s) stopped
T02 << 1463167037.26724005 van der Waals (15866.40276s) stopped
T02 << 1463167037.69602394 XC 3D grid (16398.54357s) stopped
T02 >> 1463167037.69606590 Poisson (2903.01680s) started
T02 << 1463167042.04650998 Poisson (2907.36724s) stopped
T02 >> 1463167042.04657793 Hartree integrate/restrict (225.23463s) started
T02 << 1463167042.08204508 Hartree integrate/restrict (225.27010s) stopped
T02 >> 1463167042.08211088 Hartree integrate/restrict (225.27014s) started
T02 << 1463167042.41547203 Hartree integrate/restrict (225.60350s) stopped
T02 >> 1463167042.41554999 Atomic (6436.88116s) started
T02 >> 1463167042.41845298 XC Correction (0.02204s) started
T02 << 1463167042.41847491 XC Correction (0.02207s) stopped
T02 << 1463167055.76746893 Atomic (6450.23308s) stopped
T02 >> 1463167055.76759696 Communicate (5503.02767s) started
T02 << 1463167069.92638302 Communicate (5517.18646s) stopped
T02 << 1463167069.92640710 Hamiltonian (31513.39140s) stopped
T02 >> 1463167069.92642808 LCAO eigensolver (50406.50539s) started
T02 >> 1463167069.92643905 Potential matrix (1049.96353s) started
T02 << 1463167071.34838891 Potential matrix (1051.38548s) stopped
T02 >> 1463167071.34845901 DistributedAtomicCorrection (585.37301s) started
T02 << 1463167072.11339593 DistributedAtomicCorrection (586.13795s) stopped
T02 >> 1463167072.11349106 Distribute overlap matrix (5320.06254s) started
T02 >> 1463167072.11351395 blocked summation (4312.84026s) started
T02 << 1463167079.79241395 blocked summation (4320.51916s) stopped
T02 >> 1463167079.80183792 Scalapack redistribute (1000.17806s) started
T02 << 1463167080.09560490 Scalapack redistribute (1000.47182s) stopped
T02 << 1463167080.09571409 Distribute overlap matrix (5328.04477s) stopped
T02 >> 1463167080.10056400 Blacs Orbital Layouts (41392.65829s) started
T02 >> 1463167080.10865998 General diagonalize (41163.41524s) started
T02 << 1463167136.88595796 General diagonalize (41220.19253s) stopped
T02 >> 1463167136.88600111 Redistribute coefs (3.62118s) started
T02 << 1463167136.89078689 Redistribute coefs (3.62596s) stopped
T02 >> 1463167136.89082694 Send coefs to domains (219.33149s) started
T02 << 1463167137.07617807 Send coefs to domains (219.51684s) stopped
T02 << 1463167137.07654595 Blacs Orbital Layouts (41449.63427s) stopped
T02 >> 1463167137.07658505 Calculate projections (2054.89070s) started
T02 << 1463167139.90894890 Calculate projections (2057.72306s) stopped
T02 << 1463167139.90928698 LCAO eigensolver (50476.48825s) stopped
T02 >> 1463167140.99460602 Density (11200.72309s) started
T02 >> 1463167140.99462700 Pseudo density (9252.30604s) started
T02 >> 1463167140.99767208 Calculate density matrix (8450.95811s) started
T02 << 1463167156.55553508 Calculate density matrix (8466.51597s) stopped
T02 >> 1463167156.55558991 Construct density (789.39784s) started
T02 << 1463167157.87789011 Construct density (790.72014s) stopped
T02 >> 1463167157.89435196 Symmetrize density (0.04878s) started
T02 << 1463167157.89440703 Symmetrize density (0.04883s) stopped
T02 << 1463167157.89668298 Pseudo density (9269.20809s) stopped
T02 >> 1463167157.89673591 Atomic density matrices (1706.04297s) started
T02 << 1463167160.72401810 Atomic density matrices (1708.87026s) stopped
T02 >> 1463167160.72406912 Multipole moments (8.22112s) started
T02 << 1463167160.74126601 Multipole moments (8.23832s) stopped
T02 >> 1463167160.74129009 Normalize (3.76877s) started
T02 << 1463167160.74848604 Normalize (3.77596s) stopped
T02 >> 1463167160.74854207 Mix (230.33378s) started
T02 << 1463167161.19707990 Mix (230.78232s) stopped
T02 << 1463167161.19712996 Density (11220.92561s) stopped
T02 >> 1463167161.19715500 Hamiltonian (31513.39141s) started
T02 >> 1463167161.19716907 vbar (14.28064s) started
T02 << 1463167161.22520399 vbar (14.30868s) stopped
T02 >> 1463167161.22541904 XC 3D grid (16398.54361s) started
T02 >> 1463167161.67739201 van der Waals (15866.40281s) started
T02 >> 1463167161.78377700 semilocal (3191.10702s) started
T02 << 1463167167.23483205 semilocal (3196.55807s) stopped
T02 >> 1463167167.30254292 redistribute (1617.93683s) started
T02 << 1463167168.21652198 redistribute (1618.85081s) stopped
T02 >> 1463167168.21664596 libvdwxc nonlocal (10952.91659s) started
T02 << 1463167186.79722500 libvdwxc nonlocal (10971.49717s) stopped
T02 >> 1463167186.79727697 redistribute (1618.85084s) started
T02 << 1463167188.67729592 redistribute (1620.73086s) stopped
T02 << 1463167188.67894411 van der Waals (15893.40436s) stopped
T02 << 1463167189.10577202 XC 3D grid (16426.42396s) stopped
T02 >> 1463167189.10582900 Poisson (2907.36729s) started
T02 << 1463167193.46942806 Poisson (2911.73089s) stopped
T02 >> 1463167193.46951008 Hartree integrate/restrict (225.60353s) started
T02 << 1463167193.50824189 Hartree integrate/restrict (225.64226s) stopped
T02 >> 1463167193.50831604 Hartree integrate/restrict (225.64231s) started
T02 << 1463167193.85494995 Hartree integrate/restrict (225.98895s) stopped
T02 >> 1463167193.85503292 Atomic (6450.23310s) started
T02 >> 1463167193.85812712 XC Correction (0.02208s) started
T02 << 1463167193.85814595 XC Correction (0.02210s) stopped
T02 << 1463167206.83928990 Atomic (6463.21736s) stopped
T02 >> 1463167206.83941293 Communicate (5517.18647s) started
T02 << 1463167220.43547893 Communicate (5530.78254s) stopped
T02 << 1463167220.43551612 Hamiltonian (31572.62977s) stopped
T02 >> 1463167220.43554091 LCAO eigensolver (50476.48827s) started
T02 >> 1463167220.43555307 Potential matrix (1051.38552s) started
T02 << 1463167221.84866500 Potential matrix (1052.79863s) stopped
T02 >> 1463167221.84873295 DistributedAtomicCorrection (586.13798s) started
T02 << 1463167222.63683200 DistributedAtomicCorrection (586.92608s) stopped
T02 >> 1463167222.63693905 Distribute overlap matrix (5328.04478s) started
T02 >> 1463167222.63696289 blocked summation (4320.51919s) started
T02 << 1463167230.17754698 blocked summation (4328.05978s) stopped
T02 >> 1463167230.18679905 Scalapack redistribute (1000.47190s) started
T02 << 1463167230.47717810 Scalapack redistribute (1000.76228s) stopped
T02 << 1463167230.47725606 Distribute overlap matrix (5335.88510s) stopped
T02 >> 1463167230.48155308 Blacs Orbital Layouts (41449.63429s) started
T02 >> 1463167230.49000597 General diagonalize (41220.19257s) started
T02 << 1463167286.75193191 General diagonalize (41276.45450s) stopped
T02 >> 1463167286.75197601 Redistribute coefs (3.62599s) started
T02 << 1463167286.75684309 Redistribute coefs (3.63086s) stopped
T02 >> 1463167286.75690293 Send coefs to domains (219.51690s) started
T02 << 1463167286.87567902 Send coefs to domains (219.63568s) stopped
T02 << 1463167286.87610292 Blacs Orbital Layouts (41506.02884s) stopped
T02 >> 1463167286.87613893 Calculate projections (2057.72311s) started
T02 << 1463167289.70980811 Calculate projections (2060.55678s) stopped
T02 << 1463167289.71013808 LCAO eigensolver (50545.76286s) stopped
T02 << 1463167290.80140710 SCF-cycle (94231.87260s) stopped
T02 >> 1463167295.43834591 Force calculation (12269.67710s) started
T02 >> 1463167295.43838096 LCAO forces (9877.93577s) started
T02 >> 1463167295.43871903 Initial (0.00320s) started
T02 << 1463167295.43873000 Initial (0.00321s) stopped
T02 >> 1463167295.44633794 Get density matrix (5267.26779s) started
T02 << 1463167304.63109493 Get density matrix (5276.45255s) stopped
T02 >> 1463167304.63116097 Potential (1369.48353s) started
T02 << 1463167314.18306589 Potential (1379.03543s) stopped
T02 >> 1463167314.18312311 Get density matrix (5276.45260s) started
T02 << 1463167342.44497204 Get density matrix (5304.71445s) stopped
T02 >> 1463167342.44509697 Prepare TCI loop (399.15844s) started
T02 >> 1463167342.44553709 Get neighbors (307.77277s) started
T02 << 1463167344.57982612 Get neighbors (309.90706s) stopped
T02 >> 1463167344.58089399 broadcast dH (91.21847s) started
T02 << 1463167345.75904989 broadcast dH (92.39663s) stopped
T02 << 1463167345.75909209 Prepare TCI loop (402.47244s) stopped
T02 >> 1463167345.75911093 Not so complicated loop (911.59666s) started
T02 << 1463167352.08858490 Not so complicated loop (917.92613s) stopped
T02 >> 1463167352.21568704 Complicated loop (1908.52695s) started
T02 << 1463167365.65611100 Complicated loop (1921.96738s) stopped
T02 >> 1463167365.66736197 Wait for sum (0.01549s) started
T02 << 1463167365.66745090 Wait for sum (0.01558s) stopped
T02 << 1463167365.66746712 LCAO forces (9948.16485s) stopped
T02 << 1463167383.02557707 Force calculation (12357.26433s) stopped
T02 >> 1463167383.04474998 Initialization (21108.21579s) started
T02 << 1463167383.04494810 Initialization (21108.21599s) stopped
T02 >> 1463167383.04519510 Initialization (21108.21601s) started
T02 << 1463167383.04533195 Initialization (21108.21614s) stopped
T02 >> 1463167383.04546499 Initialization (21108.21616s) started
T02 << 1463167383.04559803 Initialization (21108.21629s) stopped
T02 >> 1463167403.46182489 Initialization (21108.21632s) started
T02 >> 1463167403.46450496 Basic WFS set positions (21.30092s) started
T02 >> 1463167403.46452689 Redistribute (0.05445s) started
T02 << 1463167403.46466088 Redistribute (0.05458s) stopped
T02 << 1463167403.64585495 Basic WFS set positions (21.48227s) stopped
T02 >> 1463167403.64589906 Basis functions set positions (326.95011s) started
T02 << 1463167406.21342111 Basis functions set positions (329.51764s) stopped
T02 >> 1463167406.21830702 TCI: Calculate S, T, P (3091.15451s) started
T02 << 1463167428.90974689 TCI: Calculate S, T, P (3113.84595s) stopped
T02 >> 1463167428.90985489 blocked summation (6182.65245s) started
T02 << 1463167484.62122703 blocked summation (6238.36382s) stopped
T02 >> 1463167484.63084412 Scalapack redistribute (746.46367s) started
T02 << 1463167488.18694997 Scalapack redistribute (750.01977s) stopped
T02 >> 1463167488.18782806 blocked summation (6238.36385s) started
T02 << 1463167489.14944601 blocked summation (6239.32547s) stopped
T02 >> 1463167489.15858603 Scalapack redistribute (750.01983s) started
T02 << 1463167489.52617407 Scalapack redistribute (750.38742s) stopped
T02 >> 1463167489.52829504 Redistribute (0.21243s) started
T02 << 1463167489.52910304 Redistribute (0.21324s) stopped
T02 >> 1463167491.50409007 Redistribute (0.21326s) started
T02 << 1463167491.50472808 Redistribute (0.21390s) stopped
T02 >> 1463167491.51773405 LCAO WFS Initialize (10452.02293s) started
T02 >> 1463167491.51779699 Density initialize from wavefunctions (2047.48071s) started
T02 >> 1463167491.52289605 Calculate density matrix (1404.53877s) started
T02 << 1463167501.38692307 Calculate density matrix (1414.40280s) stopped
T02 >> 1463167501.38698196 Construct density (188.23832s) started
T02 << 1463167502.70906401 Construct density (189.56041s) stopped
T02 >> 1463167502.72350597 Symmetrize density (0.01148s) started
T02 << 1463167502.72356200 Symmetrize density (0.01154s) stopped
T02 << 1463167505.97745299 Density initialize from wavefunctions (2061.94036s) stopped
T02 >> 1463167505.97765803 Hamiltonian (8403.51684s) started
T02 >> 1463167505.97767401 vbar (3.42827s) started
T02 << 1463167505.99183702 vbar (3.44243s) stopped
T02 >> 1463167505.99200892 XC 3D grid (3944.14650s) started
T02 >> 1463167506.58693504 van der Waals (3815.95154s) started
T02 >> 1463167506.68036604 semilocal (774.60400s) started
T02 << 1463167512.10045099 semilocal (780.02408s) stopped
T02 >> 1463167512.16899109 redistribute (379.99290s) started
T02 << 1463167513.15347695 redistribute (380.97739s) stopped
T02 >> 1463167513.15360594 libvdwxc nonlocal (2636.26397s) started
T02 << 1463167531.57506800 libvdwxc nonlocal (2654.68544s) stopped
T02 >> 1463167531.57512808 redistribute (380.97742s) started
T02 << 1463167533.38334107 redistribute (382.78563s) stopped
T02 << 1463167533.38474798 van der Waals (3842.74935s) stopped
T02 << 1463167533.90843010 XC 3D grid (3972.06292s) stopped
T02 >> 1463167533.90846992 Poisson (1423.65859s) started
T02 << 1463167543.96845889 Poisson (1433.71858s) stopped
T02 >> 1463167543.96857810 Hartree integrate/restrict (54.59738s) started
T02 << 1463167544.02291489 Hartree integrate/restrict (54.65171s) stopped
T02 >> 1463167544.02296805 Hartree integrate/restrict (54.65175s) started
T02 << 1463167544.35000801 Hartree integrate/restrict (54.97879s) stopped
T02 >> 1463167544.35010290 Atomic (1622.39396s) started
T02 >> 1463167544.35506797 XC Correction (0.00559s) started
T02 << 1463167544.35509896 XC Correction (0.00562s) stopped
T02 << 1463167557.31427002 Atomic (1635.35813s) stopped
T02 >> 1463167557.31453896 Communicate (1355.21435s) started
T02 << 1463167571.59642911 Communicate (1369.49624s) stopped
T02 << 1463167571.59647202 Hamiltonian (8469.13565s) stopped
T02 << 1463167571.59648705 LCAO WFS Initialize (10532.10168s) stopped
T02 << 1463167571.60970306 Initialization (21276.36420s) stopped
T02 >> 1463167571.63985705 SCF-cycle (94231.87262s) started
T02 >> 1463167571.63991809 LCAO eigensolver (50545.76288s) started
T02 >> 1463167571.63993096 Potential matrix (1052.79867s) started
T02 << 1463167573.05263209 Potential matrix (1054.21137s) stopped
T02 >> 1463167573.05273700 DistributedAtomicCorrection (586.92612s) started
T02 << 1463167573.85716105 DistributedAtomicCorrection (587.73054s) stopped
T02 >> 1463167573.85730195 Distribute overlap matrix (5335.88511s) started
T02 >> 1463167573.85732889 blocked summation (4328.05981s) started
T02 << 1463167581.61466503 blocked summation (4335.81715s) stopped
T02 >> 1463167581.62453604 Scalapack redistribute (1000.76233s) started
T02 << 1463167581.90720296 Scalapack redistribute (1001.04499s) stopped
T02 << 1463167581.90731096 Distribute overlap matrix (5343.93512s) stopped
T02 >> 1463167581.91192794 Blacs Orbital Layouts (41506.02886s) started
T02 >> 1463167581.92040205 General diagonalize (41276.45453s) started
T02 << 1463167641.46991897 General diagonalize (41336.00405s) stopped
T02 >> 1463167641.46996999 Redistribute coefs (3.63091s) started
T02 << 1463167641.47505212 Redistribute coefs (3.63599s) stopped
T02 >> 1463167641.47512102 Send coefs to domains (219.63572s) started
T02 << 1463167642.33463311 Send coefs to domains (220.49523s) stopped
T02 << 1463167642.33521509 Blacs Orbital Layouts (41566.45214s) stopped
T02 >> 1463167642.33525109 Calculate projections (2060.55683s) started
T02 << 1463167645.16051793 Calculate projections (2063.38209s) stopped
T02 << 1463167645.16090798 LCAO eigensolver (50619.28387s) stopped
T02 >> 1463167646.23729205 Density (11220.92563s) started
T02 >> 1463167646.23730898 Pseudo density (9269.20813s) started
T02 >> 1463167646.24094105 Calculate density matrix (8466.51601s) started
T02 << 1463167660.62299204 Calculate density matrix (8480.89806s) stopped
T02 >> 1463167660.62305689 Construct density (790.72019s) started
T02 << 1463167661.94900107 Construct density (792.04613s) stopped
T02 >> 1463167661.96554589 Symmetrize density (0.04885s) started
T02 << 1463167661.96561503 Symmetrize density (0.04892s) stopped
T02 << 1463167661.96791911 Pseudo density (9284.93874s) stopped
T02 >> 1463167661.96798706 Atomic density matrices (1708.87028s) started
T02 << 1463167664.80172610 Atomic density matrices (1711.70402s) stopped
T02 >> 1463167664.80178308 Multipole moments (8.23834s) started
T02 << 1463167664.81945205 Multipole moments (8.25600s) stopped
T02 >> 1463167664.81947708 Normalize (3.77601s) started
T02 << 1463167664.82799697 Normalize (3.78453s) stopped
T02 >> 1463167664.82805109 Mix (230.78237s) started
T02 << 1463167665.20825791 Mix (231.16257s) stopped
T02 << 1463167665.20831609 Density (11239.89665s) stopped
T02 >> 1463167665.20834589 Hamiltonian (31572.62978s) started
T02 >> 1463167665.20836210 vbar (14.30880s) started
T02 << 1463167665.23412395 vbar (14.33456s) stopped
T02 >> 1463167665.23428702 XC 3D grid (16426.42401s) started
T02 >> 1463167665.72537088 van der Waals (15893.40444s) started
T02 >> 1463167665.83470201 semilocal (3196.55814s) started
T02 << 1463167671.22140908 semilocal (3201.94484s) stopped
T02 >> 1463167671.29132700 redistribute (1620.73094s) started
T02 << 1463167672.28771710 redistribute (1621.72733s) stopped
T02 >> 1463167672.28789711 libvdwxc nonlocal (10971.49721s) started
T02 << 1463167691.22467899 libvdwxc nonlocal (10990.43399s) stopped
T02 >> 1463167691.22474289 redistribute (1621.72737s) started
T02 << 1463167692.80191398 redistribute (1623.30454s) stopped
T02 << 1463167692.80359912 van der Waals (15920.48267s) stopped
T02 << 1463167693.21854091 XC 3D grid (16454.40826s) stopped
T02 >> 1463167693.21859002 Poisson (2911.73095s) started
T02 << 1463167697.82493711 Poisson (2916.33730s) stopped
T02 >> 1463167697.82504106 Hartree integrate/restrict (225.98898s) started
T02 << 1463167697.87295794 Hartree integrate/restrict (226.03690s) stopped
T02 >> 1463167697.87304306 Hartree integrate/restrict (226.03696s) started
T02 << 1463167698.19744992 Hartree integrate/restrict (226.36136s) stopped
T02 >> 1463167698.19753504 Atomic (6463.21738s) started
T02 >> 1463167698.20135188 XC Correction (0.02211s) started
T02 << 1463167698.20138597 XC Correction (0.02215s) stopped
T02 << 1463167711.18899393 Atomic (6476.20884s) stopped
T02 >> 1463167711.18917203 Communicate (5530.78256s) started
T02 << 1463167725.61379290 Communicate (5545.20718s) stopped
T02 << 1463167725.61383700 Hamiltonian (31633.03528s) stopped
T02 >> 1463167725.61386395 LCAO eigensolver (50619.28389s) started
T02 >> 1463167725.61387801 Potential matrix (1054.21143s) started
T02 << 1463167727.03467607 Potential matrix (1055.63223s) stopped
T02 >> 1463167727.03478003 DistributedAtomicCorrection (587.73059s) started
T02 << 1463167727.84640288 DistributedAtomicCorrection (588.54221s) stopped
T02 >> 1463167727.84654593 Distribute overlap matrix (5343.93513s) started
T02 >> 1463167727.84657192 blocked summation (4335.81718s) started
T02 << 1463167735.55092311 blocked summation (4343.52153s) stopped
T02 >> 1463167735.56141901 Scalapack redistribute (1001.04506s) started
T02 << 1463167735.84477091 Scalapack redistribute (1001.32841s) stopped
T02 << 1463167735.84485412 Distribute overlap matrix (5351.93344s) stopped
T02 >> 1463167735.84928799 Blacs Orbital Layouts (41566.45217s) started
T02 >> 1463167735.85773396 General diagonalize (41336.00409s) started
T02 << 1463167793.25100994 General diagonalize (41393.39737s) stopped
T02 >> 1463167793.25106096 Redistribute coefs (3.63604s) started
T02 << 1463167793.25644803 Redistribute coefs (3.64143s) stopped
T02 >> 1463167793.25650311 Send coefs to domains (220.49528s) started
T02 << 1463167793.38855195 Send coefs to domains (220.62732s) stopped
T02 << 1463167793.38912702 Blacs Orbital Layouts (41623.99201s) stopped
T02 >> 1463167793.38917398 Calculate projections (2063.38216s) started
T02 << 1463167796.21377897 Calculate projections (2066.20676s) stopped
T02 << 1463167796.21414804 LCAO eigensolver (50689.88418s) stopped
T02 >> 1463167797.29174995 Density (11239.89667s) started
T02 >> 1463167797.29176688 Pseudo density (9284.93880s) started
T02 >> 1463167797.29579806 Calculate density matrix (8480.89811s) started
T02 << 1463167813.17683005 Calculate density matrix (8496.77914s) stopped
T02 >> 1463167813.17689705 Construct density (792.04619s) started
T02 << 1463167814.50772595 Construct density (793.37702s) stopped
T02 >> 1463167814.52457500 Symmetrize density (0.04894s) started
T02 << 1463167814.52464795 Symmetrize density (0.04901s) stopped
T02 << 1463167814.52697301 Pseudo density (9302.17401s) stopped
T02 >> 1463167814.52704191 Atomic density matrices (1711.70405s) started
T02 << 1463167817.44591904 Atomic density matrices (1714.62293s) stopped
T02 >> 1463167817.44597602 Multipole moments (8.25602s) started
T02 << 1463167817.46348405 Multipole moments (8.27353s) stopped
T02 >> 1463167817.46350789 Normalize (3.78457s) started
T02 << 1463167817.47075391 Normalize (3.79181s) stopped
T02 >> 1463167817.47080898 Mix (231.16263s) started
T02 << 1463167817.87350392 Mix (231.56532s) stopped
T02 << 1463167817.87355494 Density (11260.47847s) stopped
T02 >> 1463167817.87358189 Hamiltonian (31633.03529s) started
T02 >> 1463167817.87359810 vbar (14.33465s) started
T02 << 1463167817.89621091 vbar (14.35727s) stopped
T02 >> 1463167817.89633703 XC 3D grid (16454.40830s) started
T02 >> 1463167818.40517712 van der Waals (15920.48272s) started
T02 >> 1463167818.51307201 semilocal (3201.94492s) started
T02 << 1463167823.86352491 semilocal (3207.29537s) stopped
T02 >> 1463167823.93234897 redistribute (1623.30460s) started
T02 << 1463167824.96198511 redistribute (1624.33424s) stopped
T02 >> 1463167824.96216607 libvdwxc nonlocal (10990.43403s) started
T02 << 1463167843.56445193 libvdwxc nonlocal (11009.03632s) stopped
T02 >> 1463167843.56451106 redistribute (1624.33428s) started
T02 << 1463167845.13945198 redistribute (1625.90922s) stopped
T02 << 1463167845.14068389 van der Waals (15947.21823s) stopped
T02 << 1463167845.56526494 XC 3D grid (16482.07723s) stopped
T02 >> 1463167845.56531405 Poisson (2916.33738s) started
T02 << 1463167849.97228098 Poisson (2920.74435s) stopped
T02 >> 1463167849.97241497 Hartree integrate/restrict (226.36140s) started
T02 << 1463167850.01677990 Hartree integrate/restrict (226.40577s) stopped
T02 >> 1463167850.01690006 Hartree integrate/restrict (226.40585s) started
T02 << 1463167850.34079790 Hartree integrate/restrict (226.72975s) stopped
T02 >> 1463167850.34089088 Atomic (6476.20887s) started
T02 >> 1463167850.34432507 XC Correction (0.02216s) started
T02 << 1463167850.34435201 XC Correction (0.02219s) stopped
T02 << 1463167863.32699704 Atomic (6489.19498s) stopped
T02 >> 1463167863.32715297 Communicate (5545.20721s) started
T02 << 1463167877.94662309 Communicate (5559.82668s) stopped
T02 << 1463167877.94666600 Hamiltonian (31693.10837s) stopped
T02 >> 1463167877.94669294 LCAO eigensolver (50689.88420s) started
T02 >> 1463167877.94670701 Potential matrix (1055.63229s) started
T02 << 1463167879.37550807 Potential matrix (1057.06109s) stopped
T02 >> 1463167879.37559509 DistributedAtomicCorrection (588.54225s) started
T02 << 1463167880.17581296 DistributedAtomicCorrection (589.34247s) stopped
T02 >> 1463167880.17595410 Distribute overlap matrix (5351.93345s) started
T02 >> 1463167880.17598009 blocked summation (4343.52157s) started
T02 << 1463167887.86424899 blocked summation (4351.20984s) stopped
T02 >> 1463167887.87311602 Scalapack redistribute (1001.32845s) started
T02 << 1463167888.16708899 Scalapack redistribute (1001.62242s) stopped
T02 << 1463167888.16720605 Distribute overlap matrix (5359.92471s) stopped
T02 >> 1463167888.17179108 Blacs Orbital Layouts (41623.99203s) started
T02 >> 1463167888.17992091 General diagonalize (41393.39741s) started
T02 << 1463167945.55775595 General diagonalize (41450.77525s) stopped
T02 >> 1463167945.55780792 Redistribute coefs (3.64147s) started
T02 << 1463167945.56329608 Redistribute coefs (3.64696s) stopped
T02 >> 1463167945.56336689 Send coefs to domains (220.62741s) started
T02 << 1463167945.66095710 Send coefs to domains (220.72500s) stopped
T02 << 1463167945.66136694 Blacs Orbital Layouts (41681.48160s) stopped
T02 >> 1463167945.66141391 Calculate projections (2066.20682s) started
T02 << 1463167948.48717093 Calculate projections (2069.03257s) stopped
T02 << 1463167948.48737693 LCAO eigensolver (50760.42488s) stopped
T02 >> 1463167949.58442402 Density (11260.47848s) started
T02 >> 1463167949.58443999 Pseudo density (9302.17406s) started
T02 >> 1463167949.58739495 Calculate density matrix (8496.77918s) started
T02 << 1463167963.90591097 Calculate density matrix (8511.09770s) stopped
T02 >> 1463167963.90600204 Construct density (793.37708s) started
T02 << 1463167965.23548102 Construct density (794.70656s) stopped
T02 >> 1463167965.25181198 Symmetrize density (0.04903s) started
T02 << 1463167965.25188088 Symmetrize density (0.04910s) stopped
T02 << 1463167965.25418401 Pseudo density (9317.84380s) stopped
T02 >> 1463167965.25425291 Atomic density matrices (1714.62296s) started
T02 << 1463167968.20046592 Atomic density matrices (1717.56917s) stopped
T02 >> 1463167968.20052409 Multipole moments (8.27355s) started
T02 << 1463167968.21814203 Multipole moments (8.29117s) stopped
T02 >> 1463167968.21816707 Normalize (3.79185s) started
T02 << 1463167968.22545910 Normalize (3.79914s) stopped
T02 >> 1463167968.22550797 Mix (231.56537s) started
T02 << 1463167968.62541294 Mix (231.96528s) stopped
T02 << 1463167968.62547803 Density (11279.51954s) stopped
T02 >> 1463167968.62550712 Hamiltonian (31693.10839s) started
T02 >> 1463167968.62552309 vbar (14.35734s) started
T02 << 1463167968.65058804 vbar (14.38240s) stopped
T02 >> 1463167968.65068793 XC 3D grid (16482.07726s) started
T02 >> 1463167969.13663912 van der Waals (15947.21826s) started
T02 >> 1463167969.24758601 semilocal (3207.29548s) started
T02 << 1463167974.63793302 semilocal (3212.68582s) stopped
T02 >> 1463167974.70618701 redistribute (1625.90929s) started
T02 << 1463167975.69718790 redistribute (1626.90029s) stopped
T02 >> 1463167975.69736695 libvdwxc nonlocal (11009.03635s) started
T02 << 1463167994.24469590 libvdwxc nonlocal (11027.58368s) stopped
T02 >> 1463167994.24475288 redistribute (1626.90033s) started
T02 << 1463167995.82900500 redistribute (1628.48458s) stopped
T02 << 1463167995.83013201 van der Waals (15973.91176s) stopped
T02 << 1463167996.25194097 XC 3D grid (16509.67852s) stopped
T02 >> 1463167996.25198889 Poisson (2920.74445s) started
T02 << 1463168000.59112501 Poisson (2925.08359s) stopped
T02 >> 1463168000.59125090 Hartree integrate/restrict (226.72979s) started
T02 << 1463168000.63049889 Hartree integrate/restrict (226.76904s) stopped
T02 >> 1463168000.63058209 Hartree integrate/restrict (226.76909s) started
T02 << 1463168000.95767593 Hartree integrate/restrict (227.09619s) stopped
T02 >> 1463168000.95776510 Atomic (6489.19501s) started
T02 >> 1463168000.96122193 XC Correction (0.02220s) started
T02 << 1463168000.96125102 XC Correction (0.02223s) stopped
T02 << 1463168013.86795092 Atomic (6502.10520s) stopped
T02 >> 1463168013.86810207 Communicate (5559.82671s) started
T02 << 1463168028.17785501 Communicate (5574.13647s) stopped
T02 << 1463168028.17788792 Hamiltonian (31752.66077s) stopped
T02 >> 1463168028.17791295 LCAO eigensolver (50760.42490s) started
T02 >> 1463168028.17792702 Potential matrix (1057.06114s) started
T02 << 1463168029.59637403 Potential matrix (1058.47959s) stopped
T02 >> 1463168029.59646201 DistributedAtomicCorrection (589.34251s) started
T02 << 1463168030.40669394 DistributedAtomicCorrection (590.15275s) stopped
T02 >> 1463168030.40683794 Distribute overlap matrix (5359.92472s) started
T02 >> 1463168030.40686297 blocked summation (4351.20988s) started
T02 << 1463168038.11807609 blocked summation (4358.92110s) stopped
T02 >> 1463168038.12814593 Scalapack redistribute (1001.62249s) started
T02 << 1463168038.41258907 Scalapack redistribute (1001.90694s) stopped
T02 << 1463168038.41269994 Distribute overlap matrix (5367.93058s) stopped
T02 >> 1463168038.41692996 Blacs Orbital Layouts (41681.48162s) started
T02 >> 1463168038.42546797 General diagonalize (41450.77529s) started
T02 << 1463168093.91297007 General diagonalize (41506.26279s) stopped
T02 >> 1463168093.91302204 Redistribute coefs (3.64702s) started
T02 << 1463168093.91830993 Redistribute coefs (3.65231s) stopped
T02 >> 1463168093.91837502 Send coefs to domains (220.72505s) started
T02 << 1463168094.04916501 Send coefs to domains (220.85584s) stopped
T02 << 1463168094.04955101 Blacs Orbital Layouts (41737.11424s) stopped
T02 >> 1463168094.04959893 Calculate projections (2069.03263s) started
T02 << 1463168096.87443089 Calculate projections (2071.85746s) stopped
T02 << 1463168096.87462997 LCAO eigensolver (50829.12162s) stopped
T02 >> 1463168097.97224307 Density (11279.51955s) started
T02 >> 1463168097.97225904 Pseudo density (9317.84386s) started
T02 >> 1463168097.97513700 Calculate density matrix (8511.09776s) started
T02 << 1463168112.38111496 Calculate density matrix (8525.50374s) stopped
T02 >> 1463168112.38119602 Construct density (794.70662s) started
T02 << 1463168113.71134305 Construct density (796.03677s) stopped
T02 >> 1463168113.72777605 Symmetrize density (0.04912s) started
T02 << 1463168113.72784495 Symmetrize density (0.04919s) stopped
T02 << 1463168113.73014498 Pseudo density (9333.60174s) stopped
T02 >> 1463168113.73021412 Atomic density matrices (1717.56920s) started
T02 << 1463168116.63084507 Atomic density matrices (1720.46983s) stopped
T02 >> 1463168116.63090301 Multipole moments (8.29118s) started
T02 << 1463168116.64866304 Multipole moments (8.30894s) stopped
T02 >> 1463168116.64868808 Normalize (3.79918s) started
T02 << 1463168116.65594196 Normalize (3.80643s) stopped
T02 >> 1463168116.65600610 Mix (231.96534s) started
T02 << 1463168117.06738496 Mix (232.37672s) stopped
T02 << 1463168117.06745601 Density (11298.61476s) stopped
T02 >> 1463168117.06749010 Hamiltonian (31752.66078s) started
T02 >> 1463168117.06750607 vbar (14.38245s) started
T02 << 1463168117.09256101 vbar (14.40751s) stopped
T02 >> 1463168117.09268403 XC 3D grid (16509.67855s) started
T02 >> 1463168117.54341102 van der Waals (15973.91179s) started
T02 >> 1463168117.65331888 semilocal (3212.68597s) started
T02 << 1463168123.04282594 semilocal (3218.07548s) stopped
T02 >> 1463168123.11164188 redistribute (1628.48465s) started
T02 << 1463168124.11247396 redistribute (1629.48549s) stopped
T02 >> 1463168124.11265612 libvdwxc nonlocal (11027.58372s) started
T02 << 1463168142.75389695 libvdwxc nonlocal (11046.22496s) stopped
T02 >> 1463168142.75397110 redistribute (1629.48552s) started
T02 << 1463168144.34824204 redistribute (1631.07980s) stopped
T02 << 1463168144.34960699 van der Waals (16000.71798s) stopped
T02 << 1463168144.76904106 XC 3D grid (16537.35491s) stopped
T02 >> 1463168144.76909399 Poisson (2925.08369s) started
T02 << 1463168149.33571911 Poisson (2929.65031s) stopped
T02 >> 1463168149.33583498 Hartree integrate/restrict (227.09623s) started
T02 << 1463168149.37967896 Hartree integrate/restrict (227.14007s) stopped
T02 >> 1463168149.37980700 Hartree integrate/restrict (227.14015s) started
T02 << 1463168149.70510602 Hartree integrate/restrict (227.46545s) stopped
T02 >> 1463168149.70519400 Atomic (6502.10522s) started
T02 >> 1463168149.70884490 XC Correction (0.02224s) started
T02 << 1463168149.70887589 XC Correction (0.02227s) stopped
T02 << 1463168162.27684402 Atomic (6514.67687s) stopped
T02 >> 1463168162.27700090 Communicate (5574.13649s) started
T02 << 1463168176.60595703 Communicate (5588.46545s) stopped
T02 << 1463168176.60600090 Hamiltonian (31812.19929s) stopped
T02 >> 1463168176.60602903 LCAO eigensolver (50829.12164s) started
T02 >> 1463168176.60604310 Potential matrix (1058.47964s) started
T02 << 1463168178.02612400 Potential matrix (1059.89972s) stopped
T02 >> 1463168178.02622294 DistributedAtomicCorrection (590.15279s) started
T02 << 1463168178.84515691 DistributedAtomicCorrection (590.97172s) stopped
T02 >> 1463168178.84530306 Distribute overlap matrix (5367.93060s) started
T02 >> 1463168178.84532905 blocked summation (4358.92113s) started
T02 << 1463168186.57166195 blocked summation (4366.64747s) stopped
T02 >> 1463168186.58201909 Scalapack redistribute (1001.90700s) started
T02 << 1463168186.87963700 Scalapack redistribute (1002.20462s) stopped
T02 << 1463168186.87973809 Distribute overlap matrix (5375.96503s) stopped
T02 >> 1463168186.88425398 Blacs Orbital Layouts (41737.11426s) started
T02 >> 1463168186.89246702 General diagonalize (41506.26283s) started
T02 << 1463168244.23111606 General diagonalize (41563.60148s) stopped
T02 >> 1463168244.23116302 Redistribute coefs (3.65236s) started
T02 << 1463168244.23636603 Redistribute coefs (3.65756s) stopped
T02 >> 1463168244.23640609 Send coefs to domains (220.85588s) started
T02 << 1463168244.35473704 Send coefs to domains (220.97422s) stopped
T02 << 1463168244.35525608 Blacs Orbital Layouts (41794.58527s) stopped
T02 >> 1463168244.35529995 Calculate projections (2071.85752s) started
T02 << 1463168247.18135905 Calculate projections (2074.68358s) stopped
T02 << 1463168247.18174100 LCAO eigensolver (50899.69735s) stopped
T02 << 1463168248.27718997 SCF-cycle (94908.50995s) stopped
T02 >> 1463168252.73405194 Force calculation (12357.26435s) started
T02 >> 1463168252.73411107 LCAO forces (9948.16486s) started
T02 >> 1463168252.73444200 Initial (0.00322s) started
T02 << 1463168252.73445296 Initial (0.00323s) stopped
T02 >> 1463168252.74167800 Get density matrix (5304.71449s) started
T02 << 1463168261.92634106 Get density matrix (5313.89916s) stopped
T02 >> 1463168261.92640495 Potential (1379.03547s) started
T02 << 1463168271.61789107 Potential (1388.72696s) stopped
T02 >> 1463168271.61794305 Get density matrix (5313.89921s) started
T02 << 1463168299.68773603 Get density matrix (5341.96900s) stopped
T02 >> 1463168299.68782401 Prepare TCI loop (402.47245s) started
T02 >> 1463168299.68835592 Get neighbors (309.90711s) started
T02 << 1463168301.81039405 Get neighbors (312.02915s) stopped
T02 >> 1463168301.81106806 broadcast dH (92.39665s) started
T02 << 1463168302.83683801 broadcast dH (93.42242s) stopped
T02 << 1463168302.83688092 Prepare TCI loop (405.62151s) stopped
T02 >> 1463168302.83690000 Not so complicated loop (917.92617s) started
T02 << 1463168309.17454505 Not so complicated loop (924.26381s) stopped
T02 >> 1463168309.30046296 Complicated loop (1921.96741s) started
T02 << 1463168322.71058106 Complicated loop (1935.37753s) stopped
T02 >> 1463168322.72097111 Wait for sum (0.01560s) started
T02 << 1463168322.72105908 Wait for sum (0.01569s) stopped
T02 << 1463168322.72107410 LCAO forces (10018.15183s) stopped
T02 << 1463168340.20875812 Force calculation (12444.73906s) stopped
T02 >> 1463168340.22765088 Initialization (21276.36422s) started
T02 << 1463168340.22784591 Initialization (21276.36441s) stopped
T02 >> 1463168340.22810507 Initialization (21276.36443s) started
T02 << 1463168340.22824407 Initialization (21276.36457s) stopped
T02 >> 1463168340.22837806 Initialization (21276.36459s) started
T02 << 1463168340.22851300 Initialization (21276.36472s) stopped
T02 >> 1463168360.61415195 Initialization (21276.36474s) started
T02 >> 1463168360.65077209 Basic WFS set positions (21.48229s) started
T02 >> 1463168360.65079808 Redistribute (0.05460s) started
T02 << 1463168360.65093303 Redistribute (0.05473s) stopped
T02 << 1463168360.83373690 Basic WFS set positions (21.66526s) stopped
T02 >> 1463168360.83378410 Basis functions set positions (329.51766s) started
T02 << 1463168363.25882912 Basis functions set positions (331.94271s) stopped
T02 >> 1463168363.26234698 TCI: Calculate S, T, P (3113.84598s) started
T02 << 1463168386.85177112 TCI: Calculate S, T, P (3137.43541s) stopped
T02 >> 1463168386.85188293 blocked summation (6239.32550s) started
T02 << 1463168441.24517488 blocked summation (6293.71880s) stopped
T02 >> 1463168441.25411606 Scalapack redistribute (750.38746s) started
T02 << 1463168448.86508107 Scalapack redistribute (757.99843s) stopped
T02 >> 1463168448.86610508 blocked summation (6293.71883s) started
T02 << 1463168450.01288009 blocked summation (6294.86561s) stopped
T02 >> 1463168450.02256703 Scalapack redistribute (757.99849s) started
T02 << 1463168450.30893493 Scalapack redistribute (758.28486s) stopped
T02 >> 1463168450.31114101 Redistribute (0.21392s) started
T02 << 1463168450.31192899 Redistribute (0.21470s) stopped
T02 >> 1463168452.25183606 Redistribute (0.21472s) started
T02 << 1463168452.25245094 Redistribute (0.21534s) stopped
T02 >> 1463168452.26558089 LCAO WFS Initialize (10532.10170s) started
T02 >> 1463168452.26564789 Density initialize from wavefunctions (2061.94041s) started
T02 >> 1463168452.27152109 Calculate density matrix (1414.40284s) started
T02 << 1463168462.24015307 Calculate density matrix (1424.37147s) stopped
T02 >> 1463168462.24025512 Construct density (189.56046s) started
T02 << 1463168463.55938292 Construct density (190.87958s) stopped
T02 >> 1463168463.57345104 Symmetrize density (0.01155s) started
T02 << 1463168463.57350492 Symmetrize density (0.01161s) stopped
T02 << 1463168466.71520901 Density initialize from wavefunctions (2076.38997s) stopped
T02 >> 1463168466.71562099 Hamiltonian (8469.13566s) started
T02 >> 1463168466.71564102 vbar (3.44247s) started
T02 << 1463168466.73918891 vbar (3.46602s) stopped
T02 >> 1463168466.73933411 XC 3D grid (3972.06295s) started
T02 >> 1463168467.19147205 van der Waals (3842.74942s) started
T02 >> 1463168467.29587889 semilocal (780.02416s) started
T02 << 1463168472.73381495 semilocal (785.46209s) stopped
T02 >> 1463168472.80169797 redistribute (382.78568s) started
T02 << 1463168473.75504589 redistribute (383.73903s) stopped
T02 >> 1463168473.75508904 libvdwxc nonlocal (2654.68548s) started
T02 << 1463168491.78869700 libvdwxc nonlocal (2672.71909s) stopped
T02 >> 1463168491.78874993 redistribute (383.73906s) started
T02 << 1463168493.72452497 redistribute (385.67484s) stopped
T02 << 1463168493.72553492 van der Waals (3869.28348s) stopped
T02 << 1463168494.14839411 XC 3D grid (3999.47201s) stopped
T02 >> 1463168494.14845204 Poisson (1433.71867s) started
T02 << 1463168503.70495009 Poisson (1443.27516s) stopped
T02 >> 1463168503.70510888 Hartree integrate/restrict (54.97883s) started
T02 << 1463168503.74894404 Hartree integrate/restrict (55.02267s) stopped
T02 >> 1463168503.74903107 Hartree integrate/restrict (55.02272s) started
T02 << 1463168504.07871699 Hartree integrate/restrict (55.35241s) stopped
T02 >> 1463168504.07881808 Atomic (1635.35816s) started
T02 >> 1463168504.08390307 XC Correction (0.00564s) started
T02 << 1463168504.08392596 XC Correction (0.00566s) stopped
T02 << 1463168516.93671489 Atomic (1648.21605s) stopped
T02 >> 1463168516.93697810 Communicate (1369.49627s) started
T02 << 1463168531.75797892 Communicate (1384.31728s) stopped
T02 << 1463168531.75800490 Hamiltonian (8534.17805s) stopped
T02 << 1463168531.75801802 LCAO WFS Initialize (10611.59413s) stopped
T02 << 1463168531.77029395 Initialization (21447.52088s) stopped
T02 >> 1463168531.80032396 SCF-cycle (94908.50997s) started
T02 >> 1463168531.80039191 LCAO eigensolver (50899.69737s) started
T02 >> 1463168531.80040693 Potential matrix (1059.89978s) started
T02 << 1463168533.20745897 Potential matrix (1061.30683s) stopped
T02 >> 1463168533.20754504 DistributedAtomicCorrection (590.97176s) started
T02 << 1463168533.98230505 DistributedAtomicCorrection (591.74652s) stopped
T02 >> 1463168533.98242807 Distribute overlap matrix (5375.96504s) started
T02 >> 1463168533.98245096 blocked summation (4366.64750s) started
T02 << 1463168541.45858002 blocked summation (4374.12363s) stopped
T02 >> 1463168541.46750808 Scalapack redistribute (1002.20468s) started
T02 << 1463168541.75466895 Scalapack redistribute (1002.49184s) stopped
T02 << 1463168541.75472999 Distribute overlap matrix (5383.73735s) stopped
T02 >> 1463168541.76003790 Blacs Orbital Layouts (41794.58529s) started
T02 >> 1463168541.76786709 General diagonalize (41563.60152s) started
T02 << 1463168598.21761799 General diagonalize (41620.05127s) stopped
T02 >> 1463168598.21767402 Redistribute coefs (3.65759s) started
T02 << 1463168598.22280407 Redistribute coefs (3.66272s) stopped
T02 >> 1463168598.22285199 Send coefs to domains (220.97429s) started
T02 << 1463168598.33572698 Send coefs to domains (221.08717s) stopped
T02 << 1463168598.33603001 Blacs Orbital Layouts (41851.16128s) stopped
T02 >> 1463168598.33606601 Calculate projections (2074.68363s) started
T02 << 1463168601.15510607 Calculate projections (2077.50267s) stopped
T02 << 1463168601.15532708 LCAO eigensolver (50969.05230s) stopped
T02 >> 1463168602.24305606 Density (11298.61478s) started
T02 >> 1463168602.24307108 Pseudo density (9333.60180s) started
T02 >> 1463168602.24563789 Calculate density matrix (8525.50379s) started
T02 << 1463168616.60777092 Calculate density matrix (8539.86592s) stopped
T02 >> 1463168616.60783505 Construct density (796.03683s) started
T02 << 1463168617.92852402 Construct density (797.35752s) stopped
T02 >> 1463168617.94252396 Symmetrize density (0.04920s) started
T02 << 1463168617.94257903 Symmetrize density (0.04926s) stopped
T02 << 1463168617.94454193 Pseudo density (9349.30327s) stopped
T02 >> 1463168617.94459701 Atomic density matrices (1720.46986s) started
T02 << 1463168620.83851194 Atomic density matrices (1723.36377s) stopped
T02 >> 1463168620.83856297 Multipole moments (8.30896s) started
T02 << 1463168620.85746193 Multipole moments (8.32786s) stopped
T02 >> 1463168620.85750890 Normalize (3.80648s) started
T02 << 1463168620.86326599 Normalize (3.81224s) stopped
T02 >> 1463168620.86334991 Mix (232.37679s) started
T02 << 1463168621.23081708 Mix (232.74426s) stopped
T02 << 1463168621.23085093 Density (11317.60258s) stopped
T02 >> 1463168621.23087692 Hamiltonian (31812.19930s) started
T02 >> 1463168621.23089194 vbar (14.40757s) started
T02 << 1463168621.25177312 vbar (14.42845s) stopped
T02 >> 1463168621.25191212 XC 3D grid (16537.35495s) started
T02 >> 1463168621.72399712 van der Waals (16000.71805s) started
T02 >> 1463168621.82542396 semilocal (3218.07556s) started
T02 << 1463168627.14982200 semilocal (3223.39996s) stopped
T02 >> 1463168627.22305894 redistribute (1631.07985s) started
T02 << 1463168628.26875591 redistribute (1632.12554s) stopped
T02 >> 1463168628.26888704 libvdwxc nonlocal (11046.22501s) started
T02 << 1463168646.38978696 libvdwxc nonlocal (11064.34591s) stopped
T02 >> 1463168646.38986111 redistribute (1632.12558s) started
T02 << 1463168648.21509790 redistribute (1633.95081s) stopped
T02 << 1463168648.21651006 van der Waals (16027.21056s) stopped
T02 << 1463168648.63391089 XC 3D grid (16564.73695s) stopped
T02 >> 1463168648.63395309 Poisson (2929.65040s) started
T02 << 1463168653.02052402 Poisson (2934.03697s) stopped
T02 >> 1463168653.02065110 Hartree integrate/restrict (227.46549s) started
T02 << 1463168653.06006002 Hartree integrate/restrict (227.50490s) stopped
T02 >> 1463168653.06013894 Hartree integrate/restrict (227.50495s) started
T02 << 1463168653.39084792 Hartree integrate/restrict (227.83566s) stopped
T02 >> 1463168653.39095592 Atomic (6514.67690s) started
T02 >> 1463168653.39438605 XC Correction (0.02229s) started
T02 << 1463168653.39440894 XC Correction (0.02231s) stopped
T02 << 1463168666.24389291 Atomic (6527.52984s) stopped
T02 >> 1463168666.24403310 Communicate (5588.46548s) started
T02 << 1463168681.13681293 Communicate (5603.35826s) stopped
T02 << 1463168681.13685012 Hamiltonian (31872.10528s) stopped
T02 >> 1463168681.13687491 LCAO eigensolver (50969.05232s) started
T02 >> 1463168681.13688707 Potential matrix (1061.30688s) started
T02 << 1463168682.56525612 Potential matrix (1062.73524s) stopped
T02 >> 1463168682.56532907 DistributedAtomicCorrection (591.74656s) started
T02 << 1463168683.35620308 DistributedAtomicCorrection (592.53743s) stopped
T02 >> 1463168683.35632205 Distribute overlap matrix (5383.73736s) started
T02 >> 1463168683.35634589 blocked summation (4374.12367s) started
T02 << 1463168690.73423290 blocked summation (4381.50156s) stopped
T02 >> 1463168690.74316907 Scalapack redistribute (1002.49188s) started
T02 << 1463168691.10741901 Scalapack redistribute (1002.85613s) stopped
T02 << 1463168691.10751891 Distribute overlap matrix (5391.48856s) stopped
T02 >> 1463168691.11213589 Blacs Orbital Layouts (41851.16130s) started
T02 >> 1463168691.12006998 General diagonalize (41620.05131s) started
T02 << 1463168747.34567499 General diagonalize (41676.27692s) stopped
T02 >> 1463168747.34571695 Redistribute coefs (3.66276s) started
T02 << 1463168747.35026693 Redistribute coefs (3.66731s) stopped
T02 >> 1463168747.35030794 Send coefs to domains (221.08721s) started
T02 << 1463168747.72238493 Send coefs to domains (221.45928s) stopped
T02 << 1463168747.72261596 Blacs Orbital Layouts (41907.77178s) stopped
T02 >> 1463168747.72266006 Calculate projections (2077.50271s) started
T02 << 1463168750.54246497 Calculate projections (2080.32252s) stopped
T02 << 1463168750.54265189 LCAO eigensolver (51038.45810s) stopped
T02 >> 1463168751.63036108 Density (11317.60259s) started
T02 >> 1463168751.63037610 Pseudo density (9349.30332s) started
T02 >> 1463168751.63259411 Calculate density matrix (8539.86597s) started
T02 << 1463168766.01985002 Calculate density matrix (8554.25322s) stopped
T02 >> 1463168766.01990700 Construct density (797.35757s) started
T02 << 1463168767.34425211 Construct density (798.68191s) stopped
T02 >> 1463168767.35878396 Symmetrize density (0.04928s) started
T02 << 1463168767.35883999 Symmetrize density (0.04933s) stopped
T02 << 1463168767.36082101 Pseudo density (9365.03376s) stopped
T02 >> 1463168767.36087894 Atomic density matrices (1723.36380s) started
T02 << 1463168770.31716895 Atomic density matrices (1726.32009s) stopped
T02 >> 1463168770.31721997 Multipole moments (8.32790s) started
T02 << 1463168770.33580089 Multipole moments (8.34648s) stopped
T02 >> 1463168770.33582592 Normalize (3.81231s) started
T02 << 1463168770.34186602 Normalize (3.81835s) stopped
T02 >> 1463168770.34193206 Mix (232.74429s) started
T02 << 1463168770.71065807 Mix (233.11302s) stopped
T02 << 1463168770.71072197 Density (11336.68295s) stopped
T02 >> 1463168770.71075106 Hamiltonian (31872.10529s) started
T02 >> 1463168770.71076488 vbar (14.42853s) started
T02 << 1463168770.73090601 vbar (14.44867s) stopped
T02 >> 1463168770.73100090 XC 3D grid (16564.73698s) started
T02 >> 1463168771.24535704 van der Waals (16027.21061s) started
T02 >> 1463168771.34633708 semilocal (3223.40005s) started
T02 << 1463168776.67134309 semilocal (3228.72506s) stopped
T02 >> 1463168776.74297500 redistribute (1633.95087s) started
T02 << 1463168777.79750896 redistribute (1635.00541s) stopped
T02 >> 1463168777.79763603 libvdwxc nonlocal (11064.34596s) started
T02 << 1463168796.24543810 libvdwxc nonlocal (11082.79377s) stopped
T02 >> 1463168796.24550605 redistribute (1635.00544s) started
T02 << 1463168798.10618901 redistribute (1636.86612s) stopped
T02 << 1463168798.10755897 van der Waals (16054.07281s) stopped
T02 << 1463168798.53363991 XC 3D grid (16592.53962s) stopped
T02 >> 1463168798.53367901 Poisson (2934.03707s) started
T02 << 1463168802.93861008 Poisson (2938.44200s) stopped
T02 >> 1463168802.93867207 Hartree integrate/restrict (227.83571s) started
T02 << 1463168802.97453308 Hartree integrate/restrict (227.87157s) stopped
T02 >> 1463168802.97467899 Hartree integrate/restrict (227.87168s) started
T02 << 1463168803.31230807 Hartree integrate/restrict (228.20931s) stopped
T02 >> 1463168803.31238699 Atomic (6527.52987s) started
T02 >> 1463168803.31514812 XC Correction (0.02232s) started
T02 << 1463168803.31516504 XC Correction (0.02234s) stopped
T02 << 1463168816.17350888 Atomic (6540.39099s) stopped
T02 >> 1463168816.17363811 Communicate (5603.35828s) started
T02 << 1463168830.76091099 Communicate (5617.94555s) stopped
T02 << 1463168830.76094604 Hamiltonian (31932.15548s) stopped
T02 >> 1463168830.76096892 LCAO eigensolver (51038.45811s) started
T02 >> 1463168830.76098204 Potential matrix (1062.73529s) started
T02 << 1463168832.18774509 Potential matrix (1064.16205s) stopped
T02 >> 1463168832.18781710 DistributedAtomicCorrection (592.53747s) started
T02 << 1463168832.97275996 DistributedAtomicCorrection (593.32241s) stopped
T02 >> 1463168832.97287011 Distribute overlap matrix (5391.48857s) started
T02 >> 1463168832.97289395 blocked summation (4381.50159s) started
T02 << 1463168840.35827088 blocked summation (4388.88697s) stopped
T02 >> 1463168840.36796904 Scalapack redistribute (1002.85619s) started
T02 << 1463168840.70602298 Scalapack redistribute (1003.19425s) stopped
T02 << 1463168840.70609093 Distribute overlap matrix (5399.22179s) stopped
T02 >> 1463168840.71073890 Blacs Orbital Layouts (41907.77180s) started
T02 >> 1463168840.71871209 General diagonalize (41676.27695s) started
T02 << 1463168898.73716307 General diagonalize (41734.29540s) stopped
T02 >> 1463168898.73721600 Redistribute coefs (3.66734s) started
T02 << 1463168898.74294496 Redistribute coefs (3.67307s) stopped
T02 >> 1463168898.74300194 Send coefs to domains (221.45932s) started
T02 << 1463168898.85743690 Send coefs to domains (221.57376s) stopped
T02 << 1463168898.85774994 Blacs Orbital Layouts (41965.91881s) stopped
T02 >> 1463168898.85780096 Calculate projections (2080.32257s) started
T02 << 1463168901.68149400 Calculate projections (2083.14626s) stopped
T02 << 1463168901.68192101 LCAO eigensolver (51109.37907s) stopped
T02 >> 1463168902.76823902 Density (11336.68296s) started
T02 >> 1463168902.76825500 Pseudo density (9365.03381s) started
T02 >> 1463168902.77096200 Calculate density matrix (8554.25326s) started
T02 << 1463168917.45713496 Calculate density matrix (8568.93943s) stopped
T02 >> 1463168917.45723295 Construct density (798.68196s) started
T02 << 1463168918.78031802 Construct density (800.00505s) stopped
T02 >> 1463168918.79669309 Symmetrize density (0.04935s) started
T02 << 1463168918.79676104 Symmetrize density (0.04942s) stopped
T02 << 1463168918.79905605 Pseudo density (9381.06461s) stopped
T02 >> 1463168918.79912400 Atomic density matrices (1726.32012s) started
T02 << 1463168921.73413992 Atomic density matrices (1729.25513s) stopped
T02 >> 1463168921.73419499 Multipole moments (8.34650s) started
T02 << 1463168921.75252295 Multipole moments (8.36482s) stopped
T02 >> 1463168921.75254703 Normalize (3.81839s) started
T02 << 1463168921.75990891 Normalize (3.82575s) stopped
T02 >> 1463168921.75995708 Mix (233.11308s) started
T02 << 1463168922.25166798 Mix (233.60479s) stopped
T02 << 1463168922.25173211 Density (11356.16646s) stopped
T02 >> 1463168922.25176191 Hamiltonian (31932.15550s) started
T02 >> 1463168922.25177693 vbar (14.44873s) started
T02 << 1463168922.27336311 vbar (14.47031s) stopped
T02 >> 1463168922.27348495 XC 3D grid (16592.53965s) started
T02 >> 1463168922.70037508 van der Waals (16054.07284s) started
T02 >> 1463168922.80886006 semilocal (3228.72517s) started
T02 << 1463168928.25603890 semilocal (3234.17234s) stopped
T02 >> 1463168928.32378101 redistribute (1636.86618s) started
T02 << 1463168929.25136399 redistribute (1637.79376s) stopped
T02 >> 1463168929.25154710 libvdwxc nonlocal (11082.79382s) started
T02 << 1463168948.36683989 libvdwxc nonlocal (11101.90911s) stopped
T02 >> 1463168948.36691594 redistribute (1637.79380s) started
T02 << 1463168949.97808790 redistribute (1639.40497s) stopped
T02 << 1463168949.97978091 van der Waals (16081.35225s) stopped
T02 << 1463168950.39121795 XC 3D grid (16620.65738s) stopped
T02 >> 1463168950.39127207 Poisson (2938.44204s) started
T02 << 1463168954.86579204 Poisson (2942.91656s) stopped
T02 >> 1463168954.86590791 Hartree integrate/restrict (228.20934s) started
T02 << 1463168954.91461492 Hartree integrate/restrict (228.25805s) stopped
T02 >> 1463168954.91468406 Hartree integrate/restrict (228.25809s) started
T02 << 1463168955.24060512 Hartree integrate/restrict (228.58401s) stopped
T02 >> 1463168955.24070597 Atomic (6540.39101s) started
T02 >> 1463168955.24429989 XC Correction (0.02235s) started
T02 << 1463168955.24433088 XC Correction (0.02239s) stopped
T02 << 1463168968.06725001 Atomic (6553.21755s) stopped
T02 >> 1463168968.06740689 Communicate (5617.94558s) started
T02 << 1463168982.84380794 Communicate (5632.72198s) stopped
T02 << 1463168982.84385109 Hamiltonian (31992.74758s) stopped
T02 >> 1463168982.84387898 LCAO eigensolver (51109.37909s) started
T02 >> 1463168982.84389305 Potential matrix (1064.16209s) started
T02 << 1463168984.26925611 Potential matrix (1065.58745s) stopped
T02 >> 1463168984.26934290 DistributedAtomicCorrection (593.32245s) started
T02 << 1463168985.08242989 DistributedAtomicCorrection (594.13553s) stopped
T02 >> 1463168985.08257890 Distribute overlap matrix (5399.22180s) started
T02 >> 1463168985.08260489 blocked summation (4388.88701s) started
T02 << 1463168992.62360001 blocked summation (4396.42800s) stopped
T02 >> 1463168992.63348699 Scalapack redistribute (1003.19428s) started
T02 << 1463168992.92439198 Scalapack redistribute (1003.48519s) stopped
T02 << 1463168992.92450094 Distribute overlap matrix (5407.06373s) stopped
T02 >> 1463168992.92901111 Blacs Orbital Layouts (41965.91883s) started
T02 >> 1463168992.93694806 General diagonalize (41734.29544s) started
T02 << 1463169051.03976893 General diagonalize (41792.39826s) stopped
T02 >> 1463169051.03982210 Redistribute coefs (3.67311s) started
T02 << 1463169051.04476810 Redistribute coefs (3.67806s) stopped
T02 >> 1463169051.04481602 Send coefs to domains (221.57384s) started
T02 << 1463169051.14307404 Send coefs to domains (221.67209s) stopped
T02 << 1463169051.14337802 Blacs Orbital Layouts (42024.13320s) stopped
T02 >> 1463169051.14342499 Calculate projections (2083.14632s) started
T02 << 1463169053.96781707 Calculate projections (2085.97071s) stopped
T02 << 1463169053.96818209 LCAO eigensolver (51180.50339s) stopped
T02 >> 1463169055.04623604 Density (11356.16647s) started
T02 >> 1463169055.04625201 Pseudo density (9381.06466s) started
T02 >> 1463169055.05024195 Calculate density matrix (8568.93950s) started
T02 << 1463169069.44857907 Calculate density matrix (8583.33784s) stopped
T02 >> 1463169069.44867897 Construct density (800.00511s) started
T02 << 1463169070.77616096 Construct density (801.33259s) stopped
T02 >> 1463169070.79290390 Symmetrize density (0.04944s) started
T02 << 1463169070.79297304 Symmetrize density (0.04951s) stopped
T02 << 1463169070.79527807 Pseudo density (9396.81369s) stopped
T02 >> 1463169070.79534602 Atomic density matrices (1729.25516s) started
T02 << 1463169073.78044105 Atomic density matrices (1732.24026s) stopped
T02 >> 1463169073.78049803 Multipole moments (8.36484s) started
T02 << 1463169073.79785395 Multipole moments (8.38220s) stopped
T02 >> 1463169073.79787803 Normalize (3.82579s) started
T02 << 1463169073.80511808 Normalize (3.83303s) stopped
T02 >> 1463169073.80516696 Mix (233.60485s) started
T02 << 1463169074.29392290 Mix (234.09360s) stopped
T02 << 1463169074.29398203 Density (11375.41422s) stopped
T02 >> 1463169074.29401398 Hamiltonian (31992.74760s) started
T02 >> 1463169074.29402900 vbar (14.47038s) started
T02 << 1463169074.31586695 vbar (14.49222s) stopped
T02 >> 1463169074.31594396 XC 3D grid (16620.65743s) started
T02 >> 1463169074.73826790 van der Waals (16081.35232s) started
T02 >> 1463169074.84236193 semilocal (3234.17244s) started
T02 << 1463169080.18599391 semilocal (3239.51607s) stopped
T02 >> 1463169080.25951409 redistribute (1639.40505s) started
T02 << 1463169081.27387691 redistribute (1640.41941s) stopped
T02 >> 1463169081.27400899 libvdwxc nonlocal (11101.90916s) started
T02 << 1463169099.23498011 libvdwxc nonlocal (11119.87013s) stopped
T02 >> 1463169099.23505306 redistribute (1640.41945s) started
T02 << 1463169101.28321099 redistribute (1642.46760s) stopped
T02 << 1463169101.28522205 van der Waals (16107.89928s) stopped
T02 << 1463169101.69903898 XC 3D grid (16648.04052s) stopped
T02 >> 1463169101.69908190 Poisson (2942.91665s) started
T02 << 1463169106.07632589 Poisson (2947.29390s) stopped
T02 >> 1463169106.07637811 Hartree integrate/restrict (228.58405s) started
T02 << 1463169106.11419010 Hartree integrate/restrict (228.62187s) stopped
T02 >> 1463169106.11430693 Hartree integrate/restrict (228.62195s) started
T02 << 1463169106.44679189 Hartree integrate/restrict (228.95443s) stopped
T02 >> 1463169106.44686794 Atomic (6553.21759s) started
T02 >> 1463169106.44985104 XC Correction (0.02240s) started
T02 << 1463169106.44987798 XC Correction (0.02243s) stopped
T02 << 1463169118.86746097 Atomic (6565.63818s) stopped
T02 >> 1463169118.86759090 Communicate (5632.72201s) started
T02 << 1463169133.80706406 Communicate (5647.66148s) stopped
T02 << 1463169133.80710196 Hamiltonian (32052.26069s) stopped
T02 >> 1463169133.80712700 LCAO eigensolver (51180.50341s) started
T02 >> 1463169133.80714011 Potential matrix (1065.58750s) started
T02 << 1463169135.23373890 Potential matrix (1067.01410s) stopped
T02 >> 1463169135.23380899 DistributedAtomicCorrection (594.13558s) started
T02 << 1463169136.02403903 DistributedAtomicCorrection (594.92581s) stopped
T02 >> 1463169136.02415204 Distribute overlap matrix (5407.06374s) started
T02 >> 1463169136.02417588 blocked summation (4396.42804s) started
T02 << 1463169143.40639400 blocked summation (4403.81026s) stopped
T02 >> 1463169143.41583610 Scalapack redistribute (1003.48525s) started
T02 << 1463169143.78282809 Scalapack redistribute (1003.85224s) stopped
T02 << 1463169143.78292394 Distribute overlap matrix (5414.82251s) stopped
T02 >> 1463169143.78700495 Blacs Orbital Layouts (42024.13322s) started
T02 >> 1463169143.79503393 General diagonalize (41792.39831s) started
T02 << 1463169200.30345893 General diagonalize (41848.90673s) stopped
T02 >> 1463169200.30351210 Redistribute coefs (3.67810s) started
T02 << 1463169200.30880809 Redistribute coefs (3.68339s) stopped
T02 >> 1463169200.30885601 Send coefs to domains (221.67217s) started
T02 << 1463169200.55106592 Send coefs to domains (221.91438s) stopped
T02 << 1463169200.55133605 Blacs Orbital Layouts (42080.89755s) stopped
T02 >> 1463169200.55138612 Calculate projections (2085.97076s) started
T02 << 1463169203.37438011 Calculate projections (2088.79376s) stopped
T02 << 1463169203.37477899 LCAO eigensolver (51250.07106s) stopped
T02 << 1463169204.45799494 SCF-cycle (95581.16764s) stopped
T02 >> 1463169209.02686501 Force calculation (12444.73909s) started
T02 >> 1463169209.02690291 LCAO forces (10018.15184s) started
T02 >> 1463169209.02725005 Initial (0.00324s) started
T02 << 1463169209.02726102 Initial (0.00325s) stopped
T02 >> 1463169209.03479409 Get density matrix (5341.96905s) started
T02 << 1463169218.25158691 Get density matrix (5351.18585s) stopped
T02 >> 1463169218.25166798 Potential (1388.72700s) started
T02 << 1463169227.79058290 Potential (1398.26592s) stopped
T02 >> 1463169227.79065704 Get density matrix (5351.18591s) started
T02 << 1463169256.15698910 Get density matrix (5379.55224s) stopped
T02 >> 1463169256.15708399 Prepare TCI loop (405.62152s) started
T02 >> 1463169256.15762901 Get neighbors (312.02919s) started
T02 << 1463169258.58269310 Get neighbors (314.45426s) stopped
T02 >> 1463169258.58299398 broadcast dH (93.42245s) started
T02 << 1463169259.49498296 broadcast dH (94.33444s) stopped
T02 << 1463169259.49503207 Prepare TCI loop (408.95947s) stopped
T02 >> 1463169259.49505305 Not so complicated loop (924.26385s) started
T02 << 1463169266.24048901 Not so complicated loop (931.00928s) stopped
T02 >> 1463169266.39360094 Complicated loop (1935.37757s) started
T02 << 1463169280.39997292 Complicated loop (1949.38394s) stopped
T02 >> 1463169280.41344810 Wait for sum (0.01570s) started
T02 << 1463169280.41353703 Wait for sum (0.01579s) stopped
T02 << 1463169280.41355205 LCAO forces (10089.53848s) stopped
T02 << 1463169296.82562494 Force calculation (12532.53785s) stopped
T02 >> 1463169296.84618998 Initialization (21447.52090s) started
T02 << 1463169296.84639192 Initialization (21447.52110s) stopped
T02 >> 1463169296.84667611 Initialization (21447.52112s) started
T02 << 1463169296.84681392 Initialization (21447.52126s) stopped
T02 >> 1463169296.84694910 Initialization (21447.52127s) started
T02 << 1463169296.84708405 Initialization (21447.52141s) stopped
T02 >> 1463169317.17208195 Initialization (21447.52143s) started
T02 >> 1463169317.33026600 Basic WFS set positions (21.66528s) started
T02 >> 1463169317.33029604 Redistribute (0.05475s) started
T02 << 1463169317.33043790 Redistribute (0.05489s) stopped
T02 << 1463169317.51322603 Basic WFS set positions (21.84824s) stopped
T02 >> 1463169317.51329207 Basis functions set positions (331.94274s) started
T02 << 1463169320.00781798 Basis functions set positions (334.43726s) stopped
T02 >> 1463169320.01219392 TCI: Calculate S, T, P (3137.43544s) started
T02 << 1463169343.10829711 TCI: Calculate S, T, P (3160.53154s) stopped
T02 >> 1463169343.10845304 blocked summation (6294.86564s) started
T02 << 1463169401.34692407 blocked summation (6353.10411s) stopped
T02 >> 1463169401.35680389 Scalapack redistribute (758.28490s) started
T02 << 1463169402.46871495 Scalapack redistribute (759.39681s) stopped
T02 >> 1463169402.46971393 blocked summation (6353.10415s) started
T02 << 1463169403.39274192 blocked summation (6354.02718s) stopped
T02 >> 1463169403.40201998 Scalapack redistribute (759.39688s) started
T02 << 1463169403.77713704 Scalapack redistribute (759.77200s) stopped
T02 >> 1463169403.77949500 Redistribute (0.21535s) started
T02 << 1463169403.78032494 Redistribute (0.21618s) stopped
T02 >> 1463169405.67946410 Redistribute (0.21620s) started
T02 << 1463169405.68017101 Redistribute (0.21691s) stopped
T02 >> 1463169405.69885802 LCAO WFS Initialize (10611.59415s) started
T02 >> 1463169405.69894505 Density initialize from wavefunctions (2076.39002s) started
T02 >> 1463169405.70346808 Calculate density matrix (1424.37155s) started
T02 << 1463169415.54578495 Calculate density matrix (1434.21387s) stopped
T02 >> 1463169415.54587603 Construct density (190.87963s) started
T02 << 1463169416.86273694 Construct density (192.19650s) stopped
T02 >> 1463169416.87690592 Symmetrize density (0.01163s) started
T02 << 1463169416.87697291 Symmetrize density (0.01169s) stopped
T02 << 1463169420.14096403 Density initialize from wavefunctions (2090.83204s) stopped
T02 >> 1463169420.14143610 Hamiltonian (8534.17806s) started
T02 >> 1463169420.14145589 vbar (3.46611s) started
T02 << 1463169420.17633796 vbar (3.50099s) stopped
T02 >> 1463169420.17652297 XC 3D grid (3999.47206s) started
T02 >> 1463169420.61896300 van der Waals (3869.28352s) started
T02 >> 1463169420.72520900 semilocal (785.46214s) started
T02 << 1463169426.19263697 semilocal (790.92957s) stopped
T02 >> 1463169426.26056910 redistribute (385.67488s) started
T02 << 1463169427.15118289 redistribute (386.56549s) stopped
T02 >> 1463169427.15123510 libvdwxc nonlocal (2672.71913s) started
T02 << 1463169445.56013703 libvdwxc nonlocal (2691.12803s) stopped
T02 >> 1463169445.56021500 redistribute (386.56553s) started
T02 << 1463169447.21684098 redistribute (388.22216s) stopped
T02 << 1463169447.21885705 van der Waals (3895.88342s) stopped
T02 << 1463169447.62752604 XC 3D grid (4026.92307s) stopped
T02 >> 1463169447.62757206 Poisson (1443.27529s) started
T02 << 1463169457.16566706 Poisson (1452.81338s) stopped
T02 >> 1463169457.16573596 Hartree integrate/restrict (55.35245s) started
T02 << 1463169457.20659208 Hartree integrate/restrict (55.39331s) stopped
T02 >> 1463169457.20667601 Hartree integrate/restrict (55.39337s) started
T02 << 1463169457.53973198 Hartree integrate/restrict (55.72642s) stopped
T02 >> 1463169457.53981400 Atomic (1648.21608s) started
T02 >> 1463169457.54380488 XC Correction (0.00567s) started
T02 << 1463169457.54383206 XC Correction (0.00570s) stopped
T02 << 1463169470.83096290 Atomic (1661.50723s) stopped
T02 >> 1463169470.83115697 Communicate (1384.31729s) started
T02 << 1463169485.35859489 Communicate (1398.84473s) stopped
T02 << 1463169485.35863709 Hamiltonian (8599.39526s) stopped
T02 << 1463169485.35865211 LCAO WFS Initialize (10691.25395s) stopped
T02 << 1463169485.37119293 Initialization (21615.72054s) stopped
T02 >> 1463169485.39910293 SCF-cycle (95581.16766s) started
T02 >> 1463169485.39915895 LCAO eigensolver (51250.07108s) started
T02 >> 1463169485.39917302 Potential matrix (1067.01414s) started
T02 << 1463169486.81750393 Potential matrix (1068.43247s) stopped
T02 >> 1463169486.81757498 DistributedAtomicCorrection (594.92584s) started
T02 << 1463169487.61138701 DistributedAtomicCorrection (595.71966s) stopped
T02 >> 1463169487.61148810 Distribute overlap matrix (5414.82253s) started
T02 >> 1463169487.61151195 blocked summation (4403.81029s) started
T02 << 1463169495.32707000 blocked summation (4411.52585s) stopped
T02 >> 1463169495.33725500 Scalapack redistribute (1003.85230s) started
T02 << 1463169495.62838602 Scalapack redistribute (1004.14343s) stopped
T02 << 1463169495.62846303 Distribute overlap matrix (5422.83950s) stopped
T02 >> 1463169495.63335109 Blacs Orbital Layouts (42080.89757s) started
T02 >> 1463169495.64103293 General diagonalize (41848.90677s) started
T02 << 1463169552.24002504 General diagonalize (41905.50577s) stopped
T02 >> 1463169552.24007010 Redistribute coefs (3.68343s) started
T02 << 1463169552.24480104 Redistribute coefs (3.68816s) stopped
T02 >> 1463169552.24484110 Send coefs to domains (221.91444s) started
T02 << 1463169552.48757291 Send coefs to domains (222.15718s) stopped
T02 << 1463169552.48775601 Blacs Orbital Layouts (42137.75198s) stopped
T02 >> 1463169552.48778510 Calculate projections (2088.79381s) started
T02 << 1463169555.32032204 Calculate projections (2091.62635s) stopped
T02 << 1463169555.32069397 LCAO eigensolver (51319.99261s) stopped
T02 >> 1463169556.41850400 Density (11375.41423s) started
T02 >> 1463169556.41851902 Pseudo density (9396.81374s) started
T02 >> 1463169556.42110610 Calculate density matrix (8583.33791s) started
T02 << 1463169571.19982791 Calculate density matrix (8598.11663s) stopped
T02 >> 1463169571.19988298 Construct density (801.33266s) started
T02 << 1463169572.52224803 Construct density (802.65502s) stopped
T02 >> 1463169572.54038596 Symmetrize density (0.04952s) started
T02 << 1463169572.54044008 Symmetrize density (0.04958s) stopped
T02 << 1463169572.54272890 Pseudo density (9412.93795s) stopped
T02 >> 1463169572.54278207 Atomic density matrices (1732.24029s) started
T02 << 1463169575.41645908 Atomic density matrices (1735.11396s) stopped
T02 >> 1463169575.41651011 Multipole moments (8.38221s) started
T02 << 1463169575.43408704 Multipole moments (8.39979s) stopped
T02 >> 1463169575.43411112 Normalize (3.83306s) started
T02 << 1463169575.44033003 Normalize (3.83928s) stopped
T02 >> 1463169575.44036603 Mix (234.09366s) started
T02 << 1463169575.82839990 Mix (234.48170s) stopped
T02 << 1463169575.82842994 Density (11394.82416s) stopped
T02 >> 1463169575.82845712 Hamiltonian (32052.26070s) started
T02 >> 1463169575.82847095 vbar (14.49227s) started
T02 << 1463169575.85157204 vbar (14.51537s) stopped
T02 >> 1463169575.85170889 XC 3D grid (16648.04055s) started
T02 >> 1463169576.32229304 van der Waals (16107.89937s) started
T02 >> 1463169576.43070602 semilocal (3239.51616s) started
T02 << 1463169581.78593493 semilocal (3244.87139s) stopped
T02 >> 1463169581.85333991 redistribute (1642.46770s) started
T02 << 1463169582.85605311 redistribute (1643.47041s) stopped
T02 >> 1463169582.85617590 libvdwxc nonlocal (11119.87018s) started
T02 << 1463169601.26929498 libvdwxc nonlocal (11138.28330s) stopped
T02 >> 1463169601.26936793 redistribute (1643.47045s) started
T02 << 1463169603.13958907 redistribute (1645.34067s) stopped
T02 << 1463169603.14167190 van der Waals (16134.71875s) stopped
T02 << 1463169603.55743790 XC 3D grid (16675.74628s) stopped
T02 >> 1463169603.55748200 Poisson (2947.29394s) started
T02 << 1463169607.93700099 Poisson (2951.67345s) stopped
T02 >> 1463169607.93712211 Hartree integrate/restrict (228.95447s) started
T02 << 1463169607.97185397 Hartree integrate/restrict (228.98920s) stopped
T02 >> 1463169607.97200108 Hartree integrate/restrict (228.98930s) started
T02 << 1463169608.35729504 Hartree integrate/restrict (229.37459s) stopped
T02 >> 1463169608.35739708 Atomic (6565.63821s) started
T02 >> 1463169608.36098504 XC Correction (0.02244s) started
T02 << 1463169608.36101198 XC Correction (0.02247s) stopped
T02 << 1463169621.67452312 Atomic (6578.95533s) stopped
T02 >> 1463169621.67467189 Communicate (5647.66151s) started
T02 << 1463169636.01130700 Communicate (5661.99814s) stopped
T02 << 1463169636.01133490 Hamiltonian (32112.44358s) stopped
T02 >> 1463169636.01135492 LCAO eigensolver (51319.99263s) started
T02 >> 1463169636.01136708 Potential matrix (1068.43251s) started
T02 << 1463169637.44090104 Potential matrix (1069.86205s) stopped
T02 >> 1463169637.44097400 DistributedAtomicCorrection (595.71969s) started
T02 << 1463169638.22024393 DistributedAtomicCorrection (596.49896s) stopped
T02 >> 1463169638.22033906 Distribute overlap matrix (5422.83951s) started
T02 >> 1463169638.22036195 blocked summation (4411.52588s) started
T02 << 1463169645.94050407 blocked summation (4419.24602s) stopped
T02 >> 1463169645.94992495 Scalapack redistribute (1004.14349s) started
T02 << 1463169646.24696898 Scalapack redistribute (1004.44053s) stopped
T02 << 1463169646.24704099 Distribute overlap matrix (5430.86621s) stopped
T02 >> 1463169646.25196290 Blacs Orbital Layouts (42137.75199s) started
T02 >> 1463169646.26004791 General diagonalize (41905.50580s) started
T02 << 1463169702.45152807 General diagonalize (41961.69728s) stopped
T02 >> 1463169702.45158100 Redistribute coefs (3.68819s) started
T02 << 1463169702.45712996 Redistribute coefs (3.69374s) stopped
T02 >> 1463169702.45717692 Send coefs to domains (222.15721s) started
T02 << 1463169702.80598593 Send coefs to domains (222.50602s) stopped
T02 << 1463169702.80624294 Blacs Orbital Layouts (42194.30627s) stopped
T02 >> 1463169702.80629802 Calculate projections (2091.62640s) started
T02 << 1463169705.62529492 Calculate projections (2094.44540s) stopped
T02 << 1463169705.62571192 LCAO eigensolver (51389.60699s) stopped
T02 >> 1463169706.70347309 Density (11394.82417s) started
T02 >> 1463169706.70348907 Pseudo density (9412.93799s) started
T02 >> 1463169706.70586109 Calculate density matrix (8598.11667s) started
T02 << 1463169721.10344696 Calculate density matrix (8612.51425s) stopped
T02 >> 1463169721.10351205 Construct density (802.65507s) started
T02 << 1463169722.42448092 Construct density (803.97604s) stopped
T02 >> 1463169722.43920302 Symmetrize density (0.04960s) started
T02 << 1463169722.43927193 Symmetrize density (0.04967s) stopped
T02 << 1463169722.44125390 Pseudo density (9428.67576s) stopped
T02 >> 1463169722.44132090 Atomic density matrices (1735.11399s) started
T02 << 1463169725.30600309 Atomic density matrices (1737.97867s) stopped
T02 >> 1463169725.30605888 Multipole moments (8.39981s) started
T02 << 1463169725.32324100 Multipole moments (8.41699s) stopped
T02 >> 1463169725.32326508 Normalize (3.83931s) started
T02 << 1463169725.32918000 Normalize (3.84522s) stopped
T02 >> 1463169725.32925296 Mix (234.48172s) started
T02 << 1463169725.77444911 Mix (234.92692s) stopped
T02 << 1463169725.77454710 Density (11413.89525s) stopped
T02 >> 1463169725.77458596 Hamiltonian (32112.44359s) started
T02 >> 1463169725.77460504 vbar (14.51545s) started
T02 << 1463169725.79715705 vbar (14.53800s) stopped
T02 >> 1463169725.79722905 XC 3D grid (16675.74631s) started
T02 >> 1463169726.21341300 van der Waals (16134.71882s) started
T02 >> 1463169726.31741905 semilocal (3244.87148s) started
T02 << 1463169731.76708889 semilocal (3250.32115s) stopped
T02 >> 1463169731.83510494 redistribute (1645.34073s) started
T02 << 1463169732.75647211 redistribute (1646.26210s) stopped
T02 >> 1463169732.75664210 libvdwxc nonlocal (11138.28335s) started
T02 << 1463169751.42059588 libvdwxc nonlocal (11156.94731s) stopped
T02 >> 1463169751.42065191 redistribute (1646.26213s) started
T02 << 1463169753.03410792 redistribute (1647.87559s) stopped
T02 << 1463169753.03645396 van der Waals (16161.54186s) stopped
T02 << 1463169753.44318104 XC 3D grid (16703.39227s) stopped
T02 >> 1463169753.44324207 Poisson (2951.67355s) started
T02 << 1463169757.81124711 Poisson (2956.04156s) stopped
T02 >> 1463169757.81135201 Hartree integrate/restrict (229.37464s) started
T02 << 1463169757.85252905 Hartree integrate/restrict (229.41582s) stopped
T02 >> 1463169757.85260201 Hartree integrate/restrict (229.41586s) started
T02 << 1463169758.17809701 Hartree integrate/restrict (229.74136s) stopped
T02 >> 1463169758.17818308 Atomic (6578.95536s) started
T02 >> 1463169758.18192101 XC Correction (0.02248s) started
T02 << 1463169758.18195200 XC Correction (0.02252s) stopped
T02 << 1463169771.46836305 Atomic (6592.24554s) stopped
T02 >> 1463169771.46851802 Communicate (5661.99816s) started
T02 << 1463169786.07959890 Communicate (5676.60924s) stopped
T02 << 1463169786.07964492 Hamiltonian (32172.74865s) stopped
T02 >> 1463169786.07967710 LCAO eigensolver (51389.60701s) started
T02 >> 1463169786.07969093 Potential matrix (1069.86209s) started
T02 << 1463169787.50611591 Potential matrix (1071.28852s) stopped
T02 >> 1463169787.50621891 DistributedAtomicCorrection (596.49900s) started
T02 << 1463169788.30711508 DistributedAtomicCorrection (597.29989s) stopped
T02 >> 1463169788.30723906 Distribute overlap matrix (5430.86623s) started
T02 >> 1463169788.30726504 blocked summation (4419.24605s) started
T02 << 1463169796.02457094 blocked summation (4426.96336s) stopped
T02 >> 1463169796.03469896 Scalapack redistribute (1004.44058s) started
T02 << 1463169796.31234694 Scalapack redistribute (1004.71823s) stopped
T02 << 1463169796.31241608 Distribute overlap matrix (5438.87140s) stopped
T02 >> 1463169796.31662703 Blacs Orbital Layouts (42194.30630s) started
T02 >> 1463169796.32440090 General diagonalize (41961.69732s) started
T02 << 1463169851.83149505 General diagonalize (42017.20442s) stopped
T02 >> 1463169851.83153892 Redistribute coefs (3.69378s) started
T02 << 1463169851.83661795 Redistribute coefs (3.69886s) stopped
T02 >> 1463169851.83665705 Send coefs to domains (222.50607s) started
T02 << 1463169852.23944211 Send coefs to domains (222.90885s) stopped
T02 << 1463169852.23971701 Blacs Orbital Layouts (42250.22939s) stopped
T02 >> 1463169852.23975492 Calculate projections (2094.44545s) started
T02 << 1463169855.07136106 Calculate projections (2097.27706s) stopped
T02 << 1463169855.07177711 LCAO eigensolver (51458.59911s) stopped
T02 >> 1463169856.14363194 Density (11413.89526s) started
T02 >> 1463169856.14364791 Pseudo density (9428.67581s) started
T02 >> 1463169856.14652991 Calculate density matrix (8612.51429s) started
T02 << 1463169870.45880699 Calculate density matrix (8626.82657s) stopped
T02 >> 1463169870.45886493 Construct density (803.97611s) started
T02 << 1463169871.78357792 Construct density (805.30082s) stopped
T02 >> 1463169871.80026889 Symmetrize density (0.04969s) started
T02 << 1463169871.80032301 Symmetrize density (0.04974s) stopped
T02 << 1463169871.80260396 Pseudo density (9444.33477s) stopped
T02 >> 1463169871.80266309 Atomic density matrices (1737.97870s) started
T02 << 1463169874.78792095 Atomic density matrices (1740.96396s) stopped
T02 >> 1463169874.78797102 Multipole moments (8.41701s) started
T02 << 1463169874.80551195 Multipole moments (8.43455s) stopped
T02 >> 1463169874.80553603 Normalize (3.84527s) started
T02 << 1463169874.81196094 Normalize (3.85170s) stopped
T02 >> 1463169874.81199789 Mix (234.92701s) started
T02 << 1463169875.20798802 Mix (235.32300s) stopped
T02 << 1463169875.20804596 Density (11432.95968s) stopped
T02 >> 1463169875.20807409 Hamiltonian (32172.74867s) started
T02 >> 1463169875.20808911 vbar (14.53804s) started
T02 << 1463169875.22874594 vbar (14.55869s) stopped
T02 >> 1463169875.22886705 XC 3D grid (16703.39231s) started
T02 >> 1463169875.72261906 van der Waals (16161.54198s) started
T02 >> 1463169875.82974291 semilocal (3250.32121s) started
T02 << 1463169881.16200590 semilocal (3255.65347s) stopped
T02 >> 1463169881.23141694 redistribute (1647.87567s) started
T02 << 1463169882.27184200 redistribute (1648.91610s) stopped
T02 >> 1463169882.27196598 libvdwxc nonlocal (11156.94734s) started
T02 << 1463169900.58467388 libvdwxc nonlocal (11175.26005s) stopped
T02 >> 1463169900.58474112 redistribute (1648.91613s) started
T02 << 1463169902.38536096 redistribute (1650.71675s) stopped
T02 << 1463169902.38715601 van der Waals (16188.20652s) stopped
T02 << 1463169902.79891300 XC 3D grid (16730.96236s) stopped
T02 >> 1463169902.79895806 Poisson (2956.04164s) started
T02 << 1463169907.28392291 Poisson (2960.52660s) stopped
T02 >> 1463169907.28400707 Hartree integrate/restrict (229.74139s) started
T02 << 1463169907.32030511 Hartree integrate/restrict (229.77769s) stopped
T02 >> 1463169907.32038498 Hartree integrate/restrict (229.77774s) started
T02 << 1463169907.68067789 Hartree integrate/restrict (230.13804s) stopped
T02 >> 1463169907.68075204 Atomic (6592.24556s) started
T02 >> 1463169907.68368292 XC Correction (0.02253s) started
T02 << 1463169907.68370295 XC Correction (0.02255s) stopped
T02 << 1463169920.92657089 Atomic (6605.49138s) stopped
T02 >> 1463169920.92671108 Communicate (5676.60927s) started
T02 << 1463169935.57880211 Communicate (5691.26136s) stopped
T02 << 1463169935.57884097 Hamiltonian (32233.11943s) stopped
T02 >> 1463169935.57886600 LCAO eigensolver (51458.59913s) started
T02 >> 1463169935.57887793 Potential matrix (1071.28857s) started
T02 << 1463169937.00264812 Potential matrix (1072.71235s) stopped
T02 >> 1463169937.00271606 DistributedAtomicCorrection (597.29994s) started
T02 << 1463169937.78985095 DistributedAtomicCorrection (598.08707s) stopped
T02 >> 1463169937.78995395 Distribute overlap matrix (5438.87142s) started
T02 >> 1463169937.78997803 blocked summation (4426.96340s) started
T02 << 1463169945.57009602 blocked summation (4434.74352s) stopped
T02 >> 1463169945.58136201 Scalapack redistribute (1004.71828s) started
T02 << 1463169945.87074089 Scalapack redistribute (1005.00766s) stopped
T02 << 1463169945.87079000 Distribute overlap matrix (5446.95225s) stopped
T02 >> 1463169945.87584710 Blacs Orbital Layouts (42250.22940s) started
T02 >> 1463169945.88402295 General diagonalize (42017.20445s) started
T02 << 1463170001.43807793 General diagonalize (42072.75851s) stopped
T02 >> 1463170001.43813109 Redistribute coefs (3.69889s) started
T02 << 1463170001.44360495 Redistribute coefs (3.70436s) stopped
T02 >> 1463170001.44365597 Send coefs to domains (222.90889s) started
T02 << 1463170001.77612305 Send coefs to domains (223.24135s) stopped
T02 << 1463170001.77644706 Blacs Orbital Layouts (42306.13000s) stopped
T02 >> 1463170001.77649689 Calculate projections (2097.27711s) started
T02 << 1463170004.59993792 Calculate projections (2100.10055s) stopped
T02 << 1463170004.60037303 LCAO eigensolver (51527.62063s) stopped
T02 >> 1463170005.67723894 Density (11432.95969s) started
T02 >> 1463170005.67725706 Pseudo density (9444.33482s) started
T02 >> 1463170005.67980599 Calculate density matrix (8626.82661s) started
T02 << 1463170020.04466891 Calculate density matrix (8641.19148s) stopped
T02 >> 1463170020.04477191 Construct density (805.30088s) started
T02 << 1463170021.36061692 Construct density (806.61672s) stopped
T02 >> 1463170021.37503600 Symmetrize density (0.04976s) started
T02 << 1463170021.37510204 Symmetrize density (0.04983s) stopped
T02 << 1463170021.37707305 Pseudo density (9460.03463s) stopped
T02 >> 1463170021.37714005 Atomic density matrices (1740.96398s) started
T02 << 1463170024.34034204 Atomic density matrices (1743.92719s) stopped
T02 >> 1463170024.34039688 Multipole moments (8.43456s) started
T02 << 1463170024.35762811 Multipole moments (8.45180s) stopped
T02 >> 1463170024.35765505 Normalize (3.85172s) started
T02 << 1463170024.36352611 Normalize (3.85759s) stopped
T02 >> 1463170024.36357808 Mix (235.32306s) started
T02 << 1463170024.86578393 Mix (235.82527s) stopped
T02 << 1463170024.86584592 Density (11452.14830s) stopped
T02 >> 1463170024.86587596 Hamiltonian (32233.11944s) started
T02 >> 1463170024.86589193 vbar (14.55876s) started
T02 << 1463170024.88664699 vbar (14.57952s) stopped
T02 >> 1463170024.88676190 XC 3D grid (16730.96239s) started
T02 >> 1463170025.37239003 van der Waals (16188.20657s) started
T02 >> 1463170025.47485709 semilocal (3255.65358s) started
T02 << 1463170030.93209100 semilocal (3261.11081s) stopped
T02 >> 1463170031.00000596 redistribute (1650.71681s) started
T02 << 1463170031.89622998 redistribute (1651.61303s) stopped
T02 >> 1463170031.89640093 libvdwxc nonlocal (11175.26010s) started
T02 << 1463170051.00116396 libvdwxc nonlocal (11194.36486s) stopped
T02 >> 1463170051.00123405 redistribute (1651.61307s) started
T02 << 1463170052.60285997 redistribute (1653.21470s) stopped
T02 << 1463170052.60482097 van der Waals (16215.43900s) stopped
T02 << 1463170053.01642203 XC 3D grid (16759.09205s) stopped
T02 >> 1463170053.01647401 Poisson (2960.52667s) started
T02 << 1463170057.41306210 Poisson (2964.92326s) stopped
T02 >> 1463170057.41318488 Hartree integrate/restrict (230.13807s) started
T02 << 1463170057.45995903 Hartree integrate/restrict (230.18484s) stopped
T02 >> 1463170057.46002507 Hartree integrate/restrict (230.18489s) started
T02 << 1463170057.83063293 Hartree integrate/restrict (230.55549s) stopped
T02 >> 1463170057.83073592 Atomic (6605.49141s) started
T02 >> 1463170057.83435893 XC Correction (0.02256s) started
T02 << 1463170057.83438706 XC Correction (0.02259s) stopped
T02 << 1463170070.64634991 Atomic (6618.30702s) stopped
T02 >> 1463170070.64650106 Communicate (5691.26139s) started
T02 << 1463170085.58409190 Communicate (5706.19898s) stopped
T02 << 1463170085.58413100 Hamiltonian (32293.83770s) stopped
T02 >> 1463170085.58415794 LCAO eigensolver (51527.62065s) started
T02 >> 1463170085.58417201 Potential matrix (1072.71238s) started
T02 << 1463170087.00321007 Potential matrix (1074.13142s) stopped
T02 >> 1463170087.00329590 DistributedAtomicCorrection (598.08711s) started
T02 << 1463170087.79833698 DistributedAtomicCorrection (598.88215s) stopped
T02 >> 1463170087.79848790 Distribute overlap matrix (5446.95227s) started
T02 >> 1463170087.79851389 blocked summation (4434.74355s) started
T02 << 1463170095.48232603 blocked summation (4442.42736s) stopped
T02 >> 1463170095.49221706 Scalapack redistribute (1005.00769s) started
T02 << 1463170095.77706695 Scalapack redistribute (1005.29254s) stopped
T02 << 1463170095.77717590 Distribute overlap matrix (5454.93095s) stopped
T02 >> 1463170095.78152299 Blacs Orbital Layouts (42306.13002s) started
T02 >> 1463170095.78939700 General diagonalize (42072.75855s) started
T02 << 1463170151.83597112 General diagonalize (42128.80513s) stopped
T02 >> 1463170151.83601689 Redistribute coefs (3.70440s) started
T02 << 1463170151.84095597 Redistribute coefs (3.70934s) stopped
T02 >> 1463170151.84099507 Send coefs to domains (223.24142s) started
T02 << 1463170152.05381703 Send coefs to domains (223.45425s) stopped
T02 << 1463170152.05408192 Blacs Orbital Layouts (42362.40258s) stopped
T02 >> 1463170152.05412006 Calculate projections (2100.10060s) started
T02 << 1463170154.88455391 Calculate projections (2102.93104s) stopped
T02 << 1463170154.88494706 LCAO eigensolver (51596.92144s) stopped
T02 << 1463170155.98366189 SCF-cycle (96251.75222s) stopped
T02 >> 1463170160.43124509 Force calculation (12532.53788s) started
T02 >> 1463170160.43127799 LCAO forces (10089.53850s) started
T02 >> 1463170160.43161011 Initial (0.00326s) started
T02 << 1463170160.43162107 Initial (0.00327s) stopped
T02 >> 1463170160.43921804 Get density matrix (5379.55230s) started
T02 << 1463170169.63602591 Get density matrix (5388.74911s) stopped
T02 >> 1463170169.63609099 Potential (1398.26597s) started
T02 << 1463170179.29759002 Potential (1407.92747s) stopped
T02 >> 1463170179.29765296 Get density matrix (5388.74916s) started
T02 << 1463170207.44050694 Get density matrix (5416.89202s) stopped
T02 >> 1463170207.44056511 Prepare TCI loop (408.95948s) started
T02 >> 1463170207.44102502 Get neighbors (314.45430s) started
T02 << 1463170209.53740597 Get neighbors (316.55068s) stopped
T02 >> 1463170209.53843093 broadcast dH (94.33447s) started
T02 << 1463170210.59857512 broadcast dH (95.39461s) stopped
T02 << 1463170210.59861803 Prepare TCI loop (412.11753s) stopped
T02 >> 1463170210.59864092 Not so complicated loop (931.00933s) started
T02 << 1463170216.92404199 Not so complicated loop (937.33473s) stopped
T02 >> 1463170217.05460310 Complicated loop (1949.38398s) started
T02 << 1463170230.47490907 Complicated loop (1962.80429s) stopped
T02 >> 1463170230.49096799 Wait for sum (0.01581s) started
T02 << 1463170230.49106097 Wait for sum (0.01590s) stopped
T02 << 1463170230.49107695 LCAO forces (10159.59830s) stopped
T02 << 1463170248.02899909 Force calculation (12620.13563s) stopped
T02 >> 1463170248.04767895 Initialization (21615.72056s) started
T02 << 1463170248.04787207 Initialization (21615.72075s) stopped
T02 >> 1463170248.04811311 Initialization (21615.72077s) started
T02 << 1463170248.04825211 Initialization (21615.72091s) stopped
T02 >> 1463170248.04838610 Initialization (21615.72092s) started
T02 << 1463170248.04852390 Initialization (21615.72106s) stopped
T02 >> 1463170268.32965493 Initialization (21615.72108s) started
T02 >> 1463170268.48841405 Basic WFS set positions (21.84828s) started
T02 >> 1463170268.48843908 Redistribute (0.05490s) started
T02 << 1463170268.48857403 Redistribute (0.05504s) stopped
T02 << 1463170268.66779494 Basic WFS set positions (22.02766s) stopped
T02 >> 1463170268.66785407 Basis functions set positions (334.43730s) started
T02 << 1463170271.06447792 Basis functions set positions (336.83392s) stopped
T02 >> 1463170271.06902909 TCI: Calculate S, T, P (3160.53158s) started
T02 << 1463170294.01247096 TCI: Calculate S, T, P (3183.47502s) stopped
T02 >> 1463170294.01258302 blocked summation (6354.02722s) started
T02 << 1463170349.44683695 blocked summation (6409.46147s) stopped
T02 >> 1463170349.45585990 Scalapack redistribute (759.77204s) started
T02 << 1463170354.85056901 Scalapack redistribute (765.16675s) stopped
T02 >> 1463170354.85162902 blocked summation (6409.46157s) started
T02 << 1463170355.80756402 blocked summation (6410.41750s) stopped
T02 >> 1463170355.81744695 Scalapack redistribute (765.16681s) started
T02 << 1463170356.09728098 Scalapack redistribute (765.44664s) stopped
T02 >> 1463170356.09948111 Redistribute (0.21693s) started
T02 << 1463170356.10027099 Redistribute (0.21772s) stopped
T02 >> 1463170358.04634690 Redistribute (0.21773s) started
T02 << 1463170358.04699397 Redistribute (0.21838s) stopped
T02 >> 1463170358.06165195 LCAO WFS Initialize (10691.25396s) started
T02 >> 1463170358.06171203 Density initialize from wavefunctions (2090.83209s) started
T02 >> 1463170358.06883788 Calculate density matrix (1434.21393s) started
T02 << 1463170367.98610997 Calculate density matrix (1444.13120s) stopped
T02 >> 1463170367.98616099 Construct density (192.19656s) started
T02 << 1463170369.29851508 Construct density (193.50891s) stopped
T02 >> 1463170369.31268907 Symmetrize density (0.01171s) started
T02 << 1463170369.31274509 Symmetrize density (0.01177s) stopped
T02 << 1463170372.65536809 Density initialize from wavefunctions (2105.42574s) stopped
T02 >> 1463170372.65581608 Hamiltonian (8599.39527s) started
T02 >> 1463170372.65583491 vbar (3.50109s) started
T02 << 1463170372.67665696 vbar (3.52191s) stopped
T02 >> 1463170372.67676997 XC 3D grid (4026.92310s) started
T02 >> 1463170373.09193897 van der Waals (3895.88354s) started
T02 >> 1463170373.19470191 semilocal (790.92964s) started
T02 << 1463170378.64145398 semilocal (796.37639s) stopped
T02 >> 1463170378.71785402 redistribute (388.22224s) started
T02 << 1463170379.63271499 redistribute (389.13710s) stopped
T02 >> 1463170379.63283491 libvdwxc nonlocal (2691.12809s) started
T02 << 1463170398.03329396 libvdwxc nonlocal (2709.52855s) stopped
T02 >> 1463170398.03336191 redistribute (389.13713s) started
T02 << 1463170399.97053409 redistribute (391.07430s) stopped
T02 << 1463170399.97194695 van der Waals (3922.76355s) stopped
T02 << 1463170400.38857198 XC 3D grid (4054.63490s) stopped
T02 >> 1463170400.38861299 Poisson (1452.81343s) started
T02 << 1463170409.96995902 Poisson (1462.39478s) stopped
T02 >> 1463170409.97003603 Hartree integrate/restrict (55.72646s) started
T02 << 1463170410.01434112 Hartree integrate/restrict (55.77076s) stopped
T02 >> 1463170410.01439309 Hartree integrate/restrict (55.77079s) started
T02 << 1463170410.34288096 Hartree integrate/restrict (56.09928s) stopped
T02 >> 1463170410.34296703 Atomic (1661.50725s) started
T02 >> 1463170410.34817910 XC Correction (0.00571s) started
T02 << 1463170410.34820795 XC Correction (0.00574s) stopped
T02 << 1463170423.64661098 Atomic (1674.81089s) stopped
T02 >> 1463170423.64688396 Communicate (1398.84476s) started
T02 << 1463170437.39162397 Communicate (1412.58950s) stopped
T02 << 1463170437.39166999 Hamiltonian (8664.13113s) stopped
T02 << 1463170437.39168596 LCAO WFS Initialize (10770.58400s) stopped
T02 << 1463170437.40515900 Initialization (21784.79658s) stopped
T02 >> 1463170437.43538690 SCF-cycle (96251.75224s) started
T02 >> 1463170437.43545198 LCAO eigensolver (51596.92146s) started
T02 >> 1463170437.43546605 Potential matrix (1074.13147s) started
T02 << 1463170438.85137796 Potential matrix (1075.54738s) stopped
T02 >> 1463170438.85148311 DistributedAtomicCorrection (598.88223s) started
T02 << 1463170439.68478394 DistributedAtomicCorrection (599.71553s) stopped
T02 >> 1463170439.68490696 Distribute overlap matrix (5454.93097s) started
T02 >> 1463170439.68493295 blocked summation (4442.42740s) started
T02 << 1463170447.03880000 blocked summation (4449.78127s) stopped
T02 >> 1463170447.04819894 Scalapack redistribute (1005.29260s) started
T02 << 1463170447.34517288 Scalapack redistribute (1005.58958s) stopped
T02 << 1463170447.34529996 Distribute overlap matrix (5462.59136s) stopped
T02 >> 1463170447.34981489 Blacs Orbital Layouts (42362.40260s) started
T02 >> 1463170447.35803795 General diagonalize (42128.80516s) started
T02 << 1463170502.01226902 General diagonalize (42183.45939s) stopped
T02 >> 1463170502.01232195 Redistribute coefs (3.70937s) started
T02 << 1463170502.01706505 Redistribute coefs (3.71411s) stopped
T02 >> 1463170502.01711512 Send coefs to domains (223.45428s) started
T02 << 1463170502.13501310 Send coefs to domains (223.57218s) stopped
T02 << 1463170502.13540196 Blacs Orbital Layouts (42417.18819s) stopped
T02 >> 1463170502.13543391 Calculate projections (2102.93108s) started
T02 << 1463170504.96038604 Calculate projections (2105.75604s) stopped
T02 << 1463170504.96076393 LCAO eigensolver (51664.44677s) stopped
T02 >> 1463170506.03770089 Density (11452.14831s) started
T02 >> 1463170506.03771901 Pseudo density (9460.03468s) started
T02 >> 1463170506.04058695 Calculate density matrix (8641.19154s) started
T02 << 1463170520.37521601 Calculate density matrix (8655.52617s) stopped
T02 >> 1463170520.37528610 Construct density (806.61679s) started
T02 << 1463170521.69558406 Construct density (807.93708s) stopped
T02 >> 1463170521.71189809 Symmetrize density (0.04984s) started
T02 << 1463170521.71196795 Symmetrize density (0.04991s) stopped
T02 << 1463170521.71424699 Pseudo density (9475.71121s) stopped
T02 >> 1463170521.71431494 Atomic density matrices (1743.92721s) started
T02 << 1463170524.62173510 Atomic density matrices (1746.83463s) stopped
T02 >> 1463170524.62179089 Multipole moments (8.45182s) started
T02 << 1463170524.63859606 Multipole moments (8.46862s) stopped
T02 >> 1463170524.63862300 Normalize (3.85763s) started
T02 << 1463170524.64516497 Normalize (3.86417s) stopped
T02 >> 1463170524.64521289 Mix (235.82533s) started
T02 << 1463170525.03700805 Mix (236.21712s) stopped
T02 << 1463170525.03707409 Density (11471.14769s) stopped
T02 >> 1463170525.03710890 Hamiltonian (32293.83771s) started
T02 >> 1463170525.03712511 vbar (14.57958s) started
T02 << 1463170525.05853200 vbar (14.60099s) stopped
T02 >> 1463170525.05866504 XC 3D grid (16759.09209s) started
T02 >> 1463170525.51856208 van der Waals (16215.43910s) started
T02 >> 1463170525.62813997 semilocal (3261.11088s) started
T02 << 1463170531.11999512 semilocal (3266.60274s) stopped
T02 >> 1463170531.19133997 redistribute (1653.21480s) started
T02 << 1463170532.08802700 redistribute (1654.11149s) stopped
T02 >> 1463170532.08819795 libvdwxc nonlocal (11194.36491s) started
T02 << 1463170550.77924705 libvdwxc nonlocal (11213.05596s) stopped
T02 >> 1463170550.77933002 redistribute (1654.11153s) started
T02 << 1463170552.39500999 redistribute (1655.72721s) stopped
T02 << 1463170552.39652109 van der Waals (16242.31706s) stopped
T02 << 1463170552.80880404 XC 3D grid (16786.84223s) stopped
T02 >> 1463170552.80885911 Poisson (2964.92336s) started
T02 << 1463170557.18295789 Poisson (2969.29745s) stopped
T02 >> 1463170557.18307805 Hartree integrate/restrict (230.55554s) started
T02 << 1463170557.22289991 Hartree integrate/restrict (230.59536s) stopped
T02 >> 1463170557.22297907 Hartree integrate/restrict (230.59542s) started
T02 << 1463170557.55030203 Hartree integrate/restrict (230.92274s) stopped
T02 >> 1463170557.55041599 Atomic (6618.30705s) started
T02 >> 1463170557.55369997 XC Correction (0.02260s) started
T02 << 1463170557.55371904 XC Correction (0.02262s) stopped
T02 << 1463170570.85728788 Atomic (6631.61392s) stopped
T02 >> 1463170570.85743809 Communicate (5706.19901s) started
T02 << 1463170585.29145098 Communicate (5720.63302s) stopped
T02 << 1463170585.29148793 Hamiltonian (32354.09209s) stopped
T02 >> 1463170585.29151392 LCAO eigensolver (51664.44679s) started
T02 >> 1463170585.29152608 Potential matrix (1075.54744s) started
T02 << 1463170586.71959805 Potential matrix (1076.97551s) stopped
T02 >> 1463170586.71967006 DistributedAtomicCorrection (599.71558s) started
T02 << 1463170587.53038001 DistributedAtomicCorrection (600.52629s) stopped
T02 >> 1463170587.53047109 Distribute overlap matrix (5462.59137s) started
T02 >> 1463170587.53049493 blocked summation (4449.78130s) started
T02 << 1463170594.84778595 blocked summation (4457.09860s) stopped
T02 >> 1463170594.85705209 Scalapack redistribute (1005.58965s) started
T02 << 1463170595.19669604 Scalapack redistribute (1005.92929s) stopped
T02 << 1463170595.19678211 Distribute overlap matrix (5470.25768s) stopped
T02 >> 1463170595.20103908 Blacs Orbital Layouts (42417.18821s) started
T02 >> 1463170595.20920610 General diagonalize (42183.45944s) started
T02 << 1463170652.74040008 General diagonalize (42240.99063s) stopped
T02 >> 1463170652.74044490 Redistribute coefs (3.71415s) started
T02 << 1463170652.74505901 Redistribute coefs (3.71877s) stopped
T02 >> 1463170652.74512291 Send coefs to domains (223.57223s) started
T02 << 1463170652.87343311 Send coefs to domains (223.70054s) stopped
T02 << 1463170652.87381005 Blacs Orbital Layouts (42474.86098s) stopped
T02 >> 1463170652.87385106 Calculate projections (2105.75609s) started
T02 << 1463170655.70013690 Calculate projections (2108.58238s) stopped
T02 << 1463170655.70047307 LCAO eigensolver (51734.85575s) stopped
T02 >> 1463170656.77925491 Density (11471.14770s) started
T02 >> 1463170656.77926898 Pseudo density (9475.71127s) started
T02 >> 1463170656.78216100 Calculate density matrix (8655.52622s) started
T02 << 1463170671.15369511 Calculate density matrix (8669.89776s) stopped
T02 >> 1463170671.15376401 Construct density (807.93714s) started
T02 << 1463170672.46883392 Construct density (809.25221s) stopped
T02 >> 1463170672.48320198 Symmetrize density (0.04993s) started
T02 << 1463170672.48325896 Symmetrize density (0.04999s) stopped
T02 << 1463170672.48521709 Pseudo density (9491.41721s) stopped
T02 >> 1463170672.48527193 Atomic density matrices (1746.83466s) started
T02 << 1463170675.37172794 Atomic density matrices (1749.72112s) stopped
T02 >> 1463170675.37177896 Multipole moments (8.46864s) started
T02 << 1463170675.38927698 Multipole moments (8.48614s) stopped
T02 >> 1463170675.38930106 Normalize (3.86421s) started
T02 << 1463170675.39540505 Normalize (3.87031s) stopped
T02 >> 1463170675.39549899 Mix (236.21719s) started
T02 << 1463170675.78225088 Mix (236.60394s) stopped
T02 << 1463170675.78231692 Density (11490.15076s) stopped
T02 >> 1463170675.78234696 Hamiltonian (32354.09211s) started
T02 >> 1463170675.78236198 vbar (14.60106s) started
T02 << 1463170675.80997396 vbar (14.62867s) stopped
T02 >> 1463170675.81006694 XC 3D grid (16786.84227s) started
T02 >> 1463170676.29390097 van der Waals (16242.31711s) started
T02 >> 1463170676.39340401 semilocal (3266.60281s) started
T02 << 1463170681.77186298 semilocal (3271.98127s) stopped
T02 >> 1463170681.84311795 redistribute (1655.72727s) started
T02 << 1463170682.85346007 redistribute (1656.73761s) stopped
T02 >> 1463170682.85358095 libvdwxc nonlocal (11213.05601s) started
T02 << 1463170701.31973600 libvdwxc nonlocal (11231.52217s) stopped
T02 >> 1463170701.31980705 redistribute (1656.73764s) started
T02 << 1463170703.19807506 redistribute (1658.61591s) stopped
T02 << 1463170703.19979501 van der Waals (16269.22301s) stopped
T02 << 1463170703.61443710 XC 3D grid (16814.64664s) stopped
T02 >> 1463170703.61447692 Poisson (2969.29754s) started
T02 << 1463170708.02680802 Poisson (2973.70988s) stopped
T02 >> 1463170708.02690005 Hartree integrate/restrict (230.92280s) started
T02 << 1463170708.06336999 Hartree integrate/restrict (230.95927s) stopped
T02 >> 1463170708.06348205 Hartree integrate/restrict (230.95934s) started
T02 << 1463170708.40830994 Hartree integrate/restrict (231.30417s) stopped
T02 >> 1463170708.40841198 Atomic (6631.61395s) started
T02 >> 1463170708.41216397 XC Correction (0.02264s) started
T02 << 1463170708.41218591 XC Correction (0.02266s) stopped
T02 << 1463170721.68456197 Atomic (6644.89010s) stopped
T02 >> 1463170721.68471909 Communicate (5720.63305s) started
T02 << 1463170736.10266900 Communicate (5735.05100s) stopped
T02 << 1463170736.10270810 Hamiltonian (32414.41247s) stopped
T02 >> 1463170736.10273409 LCAO eigensolver (51734.85577s) started
T02 >> 1463170736.10274696 Potential matrix (1076.97556s) started
T02 << 1463170737.53223610 Potential matrix (1078.40504s) stopped
T02 >> 1463170737.53232288 DistributedAtomicCorrection (600.52632s) started
T02 << 1463170738.36251593 DistributedAtomicCorrection (601.35652s) stopped
T02 >> 1463170738.36266088 Distribute overlap matrix (5470.25770s) started
T02 >> 1463170738.36268806 blocked summation (4457.09863s) started
T02 << 1463170745.70018411 blocked summation (4464.43612s) stopped
T02 >> 1463170745.70956612 Scalapack redistribute (1005.92934s) started
T02 << 1463170746.00105095 Scalapack redistribute (1006.22082s) stopped
T02 << 1463170746.00119400 Distribute overlap matrix (5477.89623s) stopped
T02 >> 1463170746.00630593 Blacs Orbital Layouts (42474.86100s) started
T02 >> 1463170746.01454210 General diagonalize (42240.99067s) started
T02 << 1463170805.11222601 General diagonalize (42300.08835s) stopped
T02 >> 1463170805.11227107 Redistribute coefs (3.71882s) started
T02 << 1463170805.11703110 Redistribute coefs (3.72358s) stopped
T02 >> 1463170805.11709809 Send coefs to domains (223.70058s) started
T02 << 1463170805.26781893 Send coefs to domains (223.85130s) stopped
T02 << 1463170805.26829600 Blacs Orbital Layouts (42534.12299s) stopped
T02 >> 1463170805.26833391 Calculate projections (2108.58243s) started
T02 << 1463170808.09222293 Calculate projections (2111.40632s) stopped
T02 << 1463170808.09264207 LCAO eigensolver (51806.84568s) stopped
T02 >> 1463170809.19729996 Density (11490.15078s) started
T02 >> 1463170809.19731498 Pseudo density (9491.41726s) started
T02 >> 1463170809.19975090 Calculate density matrix (8669.89780s) started
T02 << 1463170823.54014802 Calculate density matrix (8684.23820s) stopped
T02 >> 1463170823.54020095 Construct density (809.25226s) started
T02 << 1463170824.85471797 Construct density (810.56678s) stopped
T02 >> 1463170824.86881089 Symmetrize density (0.05001s) started
T02 << 1463170824.86886597 Symmetrize density (0.05006s) stopped
T02 << 1463170824.87080407 Pseudo density (9507.09075s) stopped
T02 >> 1463170824.87085891 Atomic density matrices (1749.72114s) started
T02 << 1463170827.75302505 Atomic density matrices (1752.60331s) stopped
T02 >> 1463170827.75307608 Multipole moments (8.48615s) started
T02 << 1463170827.76978588 Multipole moments (8.50286s) stopped
T02 >> 1463170827.76980996 Normalize (3.87038s) started
T02 << 1463170827.77563691 Normalize (3.87621s) stopped
T02 >> 1463170827.77567792 Mix (236.60400s) started
T02 << 1463170828.14268994 Mix (236.97101s) stopped
T02 << 1463170828.14276195 Density (11509.09624s) stopped
T02 >> 1463170828.14279199 Hamiltonian (32414.41248s) started
T02 >> 1463170828.14280701 vbar (14.62872s) started
T02 << 1463170828.17215109 vbar (14.65807s) stopped
T02 >> 1463170828.17225790 XC 3D grid (16814.64668s) started
T02 >> 1463170828.68990588 van der Waals (16269.22308s) started
T02 >> 1463170828.78908110 semilocal (3271.98135s) started
T02 << 1463170834.15521097 semilocal (3277.34748s) stopped
T02 >> 1463170834.22695398 redistribute (1658.61598s) started
T02 << 1463170835.24548602 redistribute (1659.63451s) stopped
T02 >> 1463170835.24560809 libvdwxc nonlocal (11231.52222s) started
T02 << 1463170853.44945312 libvdwxc nonlocal (11249.72607s) stopped
T02 >> 1463170853.44952393 redistribute (1659.63454s) started
T02 << 1463170855.48061299 redistribute (1661.66563s) stopped
T02 << 1463170855.48247600 van der Waals (16296.01565s) stopped
T02 << 1463170855.90419888 XC 3D grid (16842.37862s) stopped
T02 >> 1463170855.90424204 Poisson (2973.70994s) started
T02 << 1463170860.27306604 Poisson (2978.07877s) stopped
T02 >> 1463170860.27317190 Hartree integrate/restrict (231.30422s) started
T02 << 1463170860.30895400 Hartree integrate/restrict (231.34000s) stopped
T02 >> 1463170860.30902600 Hartree integrate/restrict (231.34005s) started
T02 << 1463170860.63818097 Hartree integrate/restrict (231.66920s) stopped
T02 >> 1463170860.63826704 Atomic (6644.89013s) started
T02 >> 1463170860.64113402 XC Correction (0.02267s) started
T02 << 1463170860.64115095 XC Correction (0.02269s) stopped
T02 << 1463170873.90634799 Atomic (6658.15821s) stopped
T02 >> 1463170873.90646100 Communicate (5735.05102s) started
T02 << 1463170888.07601905 Communicate (5749.22058s) stopped
T02 << 1463170888.07604694 Hamiltonian (32474.34574s) stopped
T02 >> 1463170888.07606792 LCAO eigensolver (51806.84570s) started
T02 >> 1463170888.07608008 Potential matrix (1078.40509s) started
T02 << 1463170889.49598408 Potential matrix (1079.82500s) stopped
T02 >> 1463170889.49605298 DistributedAtomicCorrection (601.35659s) started
T02 << 1463170890.30897593 DistributedAtomicCorrection (602.16952s) stopped
T02 >> 1463170890.30906606 Distribute overlap matrix (5477.89624s) started
T02 >> 1463170890.30908895 blocked summation (4464.43616s) started
T02 << 1463170897.72066808 blocked summation (4471.84774s) stopped
T02 >> 1463170897.73060107 Scalapack redistribute (1006.22091s) started
T02 << 1463170898.02277708 Scalapack redistribute (1006.51308s) stopped
T02 << 1463170898.02288008 Distribute overlap matrix (5485.61006s) stopped
T02 >> 1463170898.02728605 Blacs Orbital Layouts (42534.12301s) started
T02 >> 1463170898.03583789 General diagonalize (42300.08839s) started
T02 << 1463170951.58215594 General diagonalize (42353.63471s) stopped
T02 >> 1463170951.58220601 Redistribute coefs (3.72363s) started
T02 << 1463170951.58655906 Redistribute coefs (3.72798s) stopped
T02 >> 1463170951.58662891 Send coefs to domains (223.85133s) started
T02 << 1463170951.94377589 Send coefs to domains (224.20848s) stopped
T02 << 1463170951.94418597 Blacs Orbital Layouts (42588.03991s) stopped
T02 >> 1463170951.94422793 Calculate projections (2111.40637s) started
T02 << 1463170954.76489902 Calculate projections (2114.22704s) stopped
T02 << 1463170954.76523995 LCAO eigensolver (51873.53487s) stopped
T02 >> 1463170955.83584595 Density (11509.09625s) started
T02 >> 1463170955.83586097 Pseudo density (9507.09079s) started
T02 >> 1463170955.83837795 Calculate density matrix (8684.23824s) started
T02 << 1463170970.13367701 Calculate density matrix (8698.53353s) stopped
T02 >> 1463170970.13373399 Construct density (810.56683s) started
T02 << 1463170971.44727206 Construct density (811.88037s) stopped
T02 >> 1463170971.46160197 Symmetrize density (0.05008s) started
T02 << 1463170971.46165895 Symmetrize density (0.05013s) stopped
T02 << 1463170971.46359992 Pseudo density (9522.71853s) stopped
T02 >> 1463170971.46365905 Atomic density matrices (1752.60334s) started
T02 << 1463170974.39711189 Atomic density matrices (1755.53679s) stopped
T02 >> 1463170974.39716196 Multipole moments (8.50288s) started
T02 << 1463170974.41456389 Multipole moments (8.52028s) stopped
T02 >> 1463170974.41458797 Normalize (3.87624s) started
T02 << 1463170974.42046309 Normalize (3.88211s) stopped
T02 >> 1463170974.42051005 Mix (236.97109s) started
T02 << 1463170974.87820792 Mix (237.42878s) stopped
T02 << 1463170974.87827706 Density (11528.13868s) stopped
T02 >> 1463170974.87831092 Hamiltonian (32474.34575s) started
T02 >> 1463170974.87832689 vbar (14.65812s) started
T02 << 1463170974.90267205 vbar (14.68247s) stopped
T02 >> 1463170974.90278101 XC 3D grid (16842.37865s) started
T02 >> 1463170975.36634707 van der Waals (16296.01571s) started
T02 >> 1463170975.46569896 semilocal (3277.34757s) started
T02 << 1463170980.84391308 semilocal (3282.72579s) stopped
T02 >> 1463170980.91514492 redistribute (1661.66569s) started
T02 << 1463170981.90482593 redistribute (1662.65538s) stopped
T02 >> 1463170981.90494394 libvdwxc nonlocal (11249.72612s) started
T02 << 1463171000.09142494 libvdwxc nonlocal (11267.91260s) stopped
T02 >> 1463171000.09149909 redistribute (1662.65541s) started
T02 << 1463171001.96584797 redistribute (1664.52976s) stopped
T02 << 1463171001.96779299 van der Waals (16322.61715s) stopped
T02 << 1463171002.37947512 XC 3D grid (16869.85534s) stopped
T02 >> 1463171002.37951708 Poisson (2978.07885s) started
T02 << 1463171006.76660395 Poisson (2982.46594s) stopped
T02 >> 1463171006.76668000 Hartree integrate/restrict (231.66924s) started
T02 << 1463171006.80393410 Hartree integrate/restrict (231.70649s) stopped
T02 >> 1463171006.80399299 Hartree integrate/restrict (231.70653s) started
T02 << 1463171007.13836503 Hartree integrate/restrict (232.04090s) stopped
T02 >> 1463171007.13846207 Atomic (6658.15823s) started
T02 >> 1463171007.14137602 XC Correction (0.02270s) started
T02 << 1463171007.14142108 XC Correction (0.02275s) stopped
T02 << 1463171019.98719406 Atomic (6671.00696s) stopped
T02 >> 1463171019.98732591 Communicate (5749.22060s) started
T02 << 1463171034.43270898 Communicate (5763.66598s) stopped
T02 << 1463171034.43274903 Hamiltonian (32533.90019s) stopped
T02 >> 1463171034.43277502 LCAO eigensolver (51873.53489s) started
T02 >> 1463171034.43278694 Potential matrix (1079.82504s) started
T02 << 1463171035.85709190 Potential matrix (1081.24934s) stopped
T02 >> 1463171035.85716105 DistributedAtomicCorrection (602.16955s) started
T02 << 1463171036.68624902 DistributedAtomicCorrection (602.99864s) stopped
T02 >> 1463171036.68635702 Distribute overlap matrix (5485.61007s) started
T02 >> 1463171036.68638110 blocked summation (4471.84777s) started
T02 << 1463171043.95784593 blocked summation (4479.11924s) stopped
T02 >> 1463171043.96737003 Scalapack redistribute (1006.51314s) started
T02 << 1463171044.26003003 Scalapack redistribute (1006.80580s) stopped
T02 << 1463171044.26012993 Distribute overlap matrix (5493.18384s) stopped
T02 >> 1463171044.26525688 Blacs Orbital Layouts (42588.03993s) started
T02 >> 1463171044.27378798 General diagonalize (42353.63475s) started
T02 << 1463171099.75541592 General diagonalize (42409.11637s) stopped
T02 >> 1463171099.75546288 Redistribute coefs (3.72804s) started
T02 << 1463171099.75969005 Redistribute coefs (3.73227s) stopped
T02 >> 1463171099.75974798 Send coefs to domains (224.20851s) started
T02 << 1463171100.09959006 Send coefs to domains (224.54836s) stopped
T02 << 1463171100.09994411 Blacs Orbital Layouts (42643.87462s) stopped
T02 >> 1463171100.09998202 Calculate projections (2114.22709s) started
T02 << 1463171102.92664909 Calculate projections (2117.05375s) stopped
T02 << 1463171102.92700696 LCAO eigensolver (51942.02912s) stopped
T02 << 1463171104.00544810 SCF-cycle (96918.32230s) stopped
T02 >> 1463171108.47771406 Force calculation (12620.13566s) started
T02 >> 1463171108.47774792 LCAO forces (10159.59831s) started
T02 >> 1463171108.47808194 Initial (0.00329s) started
T02 << 1463171108.47809291 Initial (0.00330s) stopped
T02 >> 1463171108.48553491 Get density matrix (5416.89205s) started
T02 << 1463171117.67701197 Get density matrix (5426.08353s) stopped
T02 >> 1463171117.67706490 Potential (1407.92751s) started
T02 << 1463171127.29377890 Potential (1417.54423s) stopped
T02 >> 1463171127.29384089 Get density matrix (5426.08357s) started
T02 << 1463171155.43291593 Get density matrix (5454.22264s) stopped
T02 >> 1463171155.43297505 Prepare TCI loop (412.11754s) started
T02 >> 1463171155.43342805 Get neighbors (316.55074s) started
T02 << 1463171157.52738309 Get neighbors (318.64469s) stopped
T02 >> 1463171157.52790403 broadcast dH (95.39464s) started
T02 << 1463171158.76480508 broadcast dH (96.63154s) stopped
T02 << 1463171158.76484799 Prepare TCI loop (415.44942s) stopped
T02 >> 1463171158.76486802 Not so complicated loop (937.33476s) started
T02 << 1463171165.09931803 Not so complicated loop (943.66921s) stopped
T02 >> 1463171165.22599697 Complicated loop (1962.80433s) started
T02 << 1463171178.66781497 Complicated loop (1976.24615s) stopped
T02 >> 1463171178.67899394 Wait for sum (0.01591s) started
T02 << 1463171178.67908812 Wait for sum (0.01601s) stopped
T02 << 1463171178.67910290 LCAO forces (10229.79966s) stopped
T02 << 1463171196.05383706 Force calculation (12707.71178s) stopped
T02 >> 1463171196.07247901 Initialization (21784.79660s) started
T02 << 1463171196.07266498 Initialization (21784.79679s) stopped
T02 >> 1463171196.07294798 Initialization (21784.79680s) started
T02 << 1463171196.07308602 Initialization (21784.79694s) stopped
T02 >> 1463171196.07322097 Initialization (21784.79696s) started
T02 << 1463171196.07335806 Initialization (21784.79709s) stopped
T02 >> 1463171216.43007112 Initialization (21784.79711s) started
T02 >> 1463171216.50198793 Basic WFS set positions (22.02769s) started
T02 >> 1463171216.50201297 Redistribute (0.05505s) started
T02 << 1463171216.50214291 Redistribute (0.05518s) stopped
T02 << 1463171216.68472099 Basic WFS set positions (22.21042s) stopped
T02 >> 1463171216.68476701 Basis functions set positions (336.83395s) started
T02 << 1463171219.15969801 Basis functions set positions (339.30888s) stopped
T02 >> 1463171219.16315889 TCI: Calculate S, T, P (3183.47506s) started
T02 << 1463171242.34952497 TCI: Calculate S, T, P (3206.66142s) stopped
T02 >> 1463171242.34964299 blocked summation (6410.41754s) started
T02 << 1463171299.20043492 blocked summation (6467.26833s) stopped
T02 >> 1463171299.20956111 Scalapack redistribute (765.44668s) started
T02 << 1463171301.72135592 Scalapack redistribute (767.95847s) stopped
T02 >> 1463171301.72228909 blocked summation (6467.26837s) started
T02 << 1463171302.67841196 blocked summation (6468.22449s) stopped
T02 >> 1463171302.68780589 Scalapack redistribute (767.95851s) started
T02 << 1463171302.97660303 Scalapack redistribute (768.24731s) stopped
T02 >> 1463171302.97855902 Redistribute (0.21840s) started
T02 << 1463171302.97935009 Redistribute (0.21919s) stopped
T02 >> 1463171304.94120097 Redistribute (0.21920s) started
T02 << 1463171304.94189000 Redistribute (0.21989s) stopped
T02 >> 1463171304.95480108 LCAO WFS Initialize (10770.58401s) started
T02 >> 1463171304.95486808 Density initialize from wavefunctions (2105.42579s) started
T02 >> 1463171304.96044207 Calculate density matrix (1444.13124s) started
T02 << 1463171314.83364010 Calculate density matrix (1454.00444s) stopped
T02 >> 1463171314.83369493 Construct density (193.50896s) started
T02 << 1463171316.15436602 Construct density (194.82963s) stopped
T02 >> 1463171316.16923094 Symmetrize density (0.01179s) started
T02 << 1463171316.16928506 Symmetrize density (0.01184s) stopped
T02 << 1463171319.42043710 Density initialize from wavefunctions (2119.89135s) stopped
T02 >> 1463171319.42088604 Hamiltonian (8664.13114s) started
T02 >> 1463171319.42090702 vbar (3.52197s) started
T02 << 1463171319.44594693 vbar (3.54701s) stopped
T02 >> 1463171319.44607711 XC 3D grid (4054.63494s) started
T02 >> 1463171319.91606593 van der Waals (3922.76359s) started
T02 >> 1463171320.02057195 semilocal (796.37649s) started
T02 << 1463171325.48055100 semilocal (801.83647s) stopped
T02 >> 1463171325.55018497 redistribute (391.07434s) started
T02 << 1463171326.45609498 redistribute (391.98025s) stopped
T02 >> 1463171326.45626307 libvdwxc nonlocal (2709.52860s) started
T02 << 1463171344.84789896 libvdwxc nonlocal (2727.92024s) stopped
T02 >> 1463171344.84795594 redistribute (391.98029s) started
T02 << 1463171346.49064112 redistribute (393.62297s) stopped
T02 << 1463171346.49199295 van der Waals (3949.33952s) stopped
T02 << 1463171346.90136194 XC 3D grid (4082.09022s) stopped
T02 >> 1463171346.90141010 Poisson (1462.39484s) started
T02 << 1463171356.33067799 Poisson (1471.82411s) stopped
T02 >> 1463171356.33077097 Hartree integrate/restrict (56.09932s) started
T02 << 1463171356.37206793 Hartree integrate/restrict (56.14061s) stopped
T02 >> 1463171356.37212706 Hartree integrate/restrict (56.14065s) started
T02 << 1463171356.69929409 Hartree integrate/restrict (56.46782s) stopped
T02 >> 1463171356.69939089 Atomic (1674.81092s) started
T02 >> 1463171356.70423698 XC Correction (0.00576s) started
T02 << 1463171356.70426798 XC Correction (0.00579s) stopped
T02 << 1463171370.00003791 Atomic (1688.11157s) stopped
T02 >> 1463171370.00030208 Communicate (1412.58953s) started
T02 << 1463171384.33876705 Communicate (1426.92800s) stopped
T02 << 1463171384.33881092 Hamiltonian (8729.04907s) stopped
T02 << 1463171384.33882594 LCAO WFS Initialize (10849.96804s) stopped
T02 << 1463171384.35216999 Initialization (21952.71921s) stopped
T02 >> 1463171384.38230991 SCF-cycle (96918.32232s) started
T02 >> 1463171384.38237405 LCAO eigensolver (51942.02914s) started
T02 >> 1463171384.38238811 Potential matrix (1081.24938s) started
T02 << 1463171385.80696201 Potential matrix (1082.67395s) stopped
T02 >> 1463171385.80706310 DistributedAtomicCorrection (602.99868s) started
T02 << 1463171386.62241101 DistributedAtomicCorrection (603.81402s) stopped
T02 >> 1463171386.62259007 Distribute overlap matrix (5493.18386s) started
T02 >> 1463171386.62261891 blocked summation (4479.11927s) started
T02 << 1463171394.26330805 blocked summation (4486.75996s) stopped
T02 >> 1463171394.27264094 Scalapack redistribute (1006.80586s) started
T02 << 1463171394.56002808 Scalapack redistribute (1007.09325s) stopped
T02 << 1463171394.56014895 Distribute overlap matrix (5501.12142s) stopped
T02 >> 1463171394.56534505 Blacs Orbital Layouts (42643.87464s) started
T02 >> 1463171394.57355809 General diagonalize (42409.11641s) started
T02 << 1463171450.02865100 General diagonalize (42464.57151s) stopped
T02 >> 1463171450.02870798 Redistribute coefs (3.73232s) started
T02 << 1463171450.03398204 Redistribute coefs (3.73759s) stopped
T02 >> 1463171450.03403091 Send coefs to domains (224.54840s) started
T02 << 1463171450.16048789 Send coefs to domains (224.67485s) stopped
T02 << 1463171450.16086888 Blacs Orbital Layouts (42699.47016s) stopped
T02 >> 1463171450.16090107 Calculate projections (2117.05381s) started
T02 << 1463171452.98386192 Calculate projections (2119.87677s) stopped
T02 << 1463171452.98424506 LCAO eigensolver (52010.63101s) stopped
T02 >> 1463171454.05049992 Density (11528.13870s) started
T02 >> 1463171454.05051589 Pseudo density (9522.71858s) started
T02 >> 1463171454.05302596 Calculate density matrix (8698.53357s) started
T02 << 1463171468.56934595 Calculate density matrix (8713.04989s) stopped
T02 >> 1463171468.56941104 Construct density (811.88042s) started
T02 << 1463171469.89083290 Construct density (813.20184s) stopped
T02 >> 1463171469.90754509 Symmetrize density (0.05015s) started
T02 << 1463171469.90761304 Symmetrize density (0.05022s) stopped
T02 << 1463171469.90989208 Pseudo density (9538.57795s) stopped
T02 >> 1463171469.90996003 Atomic density matrices (1755.53681s) started
T02 << 1463171472.83418107 Atomic density matrices (1758.46103s) stopped
T02 >> 1463171472.83423805 Multipole moments (8.52030s) started
T02 << 1463171472.85171103 Multipole moments (8.53777s) stopped
T02 >> 1463171472.85173607 Normalize (3.88214s) started
T02 << 1463171472.85811400 Normalize (3.88852s) stopped
T02 >> 1463171472.85816002 Mix (237.42885s) started
T02 << 1463171473.18252611 Mix (237.75322s) stopped
T02 << 1463171473.18260288 Density (11547.27080s) stopped
T02 >> 1463171473.18263793 Hamiltonian (32533.90020s) started
T02 >> 1463171473.18265390 vbar (14.68253s) started
T02 << 1463171473.21322799 vbar (14.71310s) stopped
T02 >> 1463171473.21334505 XC 3D grid (16869.85538s) started
T02 >> 1463171473.73626995 van der Waals (16322.61721s) started
T02 >> 1463171473.83943200 semilocal (3282.72590s) started
T02 << 1463171479.28252411 semilocal (3288.16899s) stopped
T02 >> 1463171479.35339594 redistribute (1664.52983s) started
T02 << 1463171480.30263209 redistribute (1665.47907s) stopped
T02 >> 1463171480.30280590 libvdwxc nonlocal (11267.91265s) started
T02 << 1463171499.27096510 libvdwxc nonlocal (11286.88081s) stopped
T02 >> 1463171499.27104211 redistribute (1665.47911s) started
T02 << 1463171500.89261293 redistribute (1667.10068s) stopped
T02 << 1463171500.89450908 van der Waals (16349.77545s) stopped
T02 << 1463171501.30275989 XC 3D grid (16897.94479s) stopped
T02 >> 1463171501.30281210 Poisson (2982.46600s) started
T02 << 1463171505.73403692 Poisson (2986.89722s) stopped
T02 >> 1463171505.73413992 Hartree integrate/restrict (232.04095s) started
T02 << 1463171505.78002310 Hartree integrate/restrict (232.08683s) stopped
T02 >> 1463171505.78011298 Hartree integrate/restrict (232.08689s) started
T02 << 1463171506.12489796 Hartree integrate/restrict (232.43168s) stopped
T02 >> 1463171506.12498808 Atomic (6671.00699s) started
T02 >> 1463171506.12867188 XC Correction (0.02276s) started
T02 << 1463171506.12870312 XC Correction (0.02279s) stopped
T02 << 1463171519.46015811 Atomic (6684.34216s) stopped
T02 >> 1463171519.46033096 Communicate (5763.66601s) started
T02 << 1463171534.01064801 Communicate (5778.21633s) stopped
T02 << 1463171534.01068592 Hamiltonian (32594.72825s) stopped
T02 >> 1463171534.01071310 LCAO eigensolver (52010.63103s) started
T02 >> 1463171534.01072598 Potential matrix (1082.67401s) started
T02 << 1463171535.43506789 Potential matrix (1084.09835s) stopped
T02 >> 1463171535.43515396 DistributedAtomicCorrection (603.81410s) started
T02 << 1463171536.25970292 DistributedAtomicCorrection (604.63865s) stopped
T02 >> 1463171536.25984907 Distribute overlap matrix (5501.12143s) started
T02 >> 1463171536.25987601 blocked summation (4486.76000s) started
T02 << 1463171543.80780506 blocked summation (4494.30792s) stopped
T02 >> 1463171543.81816101 Scalapack redistribute (1007.09332s) started
T02 << 1463171544.12062812 Scalapack redistribute (1007.39578s) stopped
T02 << 1463171544.12073898 Distribute overlap matrix (5508.98232s) stopped
T02 >> 1463171544.12496090 Blacs Orbital Layouts (42699.47018s) started
T02 >> 1463171544.13316894 General diagonalize (42464.57155s) started
T02 << 1463171603.71556807 General diagonalize (42524.15395s) stopped
T02 >> 1463171603.71561193 Redistribute coefs (3.73763s) started
T02 << 1463171603.72085690 Redistribute coefs (3.74287s) stopped
T02 >> 1463171603.72090912 Send coefs to domains (224.67490s) started
T02 << 1463171603.82771897 Send coefs to domains (224.78171s) stopped
T02 << 1463171603.82818198 Blacs Orbital Layouts (42759.17340s) stopped
T02 >> 1463171603.82821989 Calculate projections (2119.87683s) started
T02 << 1463171606.65485501 Calculate projections (2122.70346s) stopped
T02 << 1463171606.65526295 LCAO eigensolver (52083.27558s) stopped
T02 >> 1463171607.75702500 Density (11547.27082s) started
T02 >> 1463171607.75704002 Pseudo density (9538.57801s) started
T02 >> 1463171607.75937104 Calculate density matrix (8713.04993s) started
T02 << 1463171622.08533597 Calculate density matrix (8727.37590s) stopped
T02 >> 1463171622.08542204 Construct density (813.20190s) started
T02 << 1463171623.40617990 Construct density (814.52266s) stopped
T02 >> 1463171623.42113805 Symmetrize density (0.05024s) started
T02 << 1463171623.42119408 Symmetrize density (0.05030s) stopped
T02 << 1463171623.42313910 Pseudo density (9554.24411s) stopped
T02 >> 1463171623.42319298 Atomic density matrices (1758.46106s) started
T02 << 1463171626.33103609 Atomic density matrices (1761.36891s) stopped
T02 >> 1463171626.33108711 Multipole moments (8.53779s) started
T02 << 1463171626.34858203 Multipole moments (8.55528s) stopped
T02 >> 1463171626.34860611 Normalize (3.88856s) started
T02 << 1463171626.35446310 Normalize (3.89441s) stopped
T02 >> 1463171626.35451603 Mix (237.75329s) started
T02 << 1463171626.75581408 Mix (238.15459s) stopped
T02 << 1463171626.75587797 Density (11566.26967s) stopped
T02 >> 1463171626.75590706 Hamiltonian (32594.72826s) started
T02 >> 1463171626.75592399 vbar (14.71317s) started
T02 << 1463171626.78260994 vbar (14.73985s) stopped
T02 >> 1463171626.78275800 XC 3D grid (16897.94483s) started
T02 >> 1463171627.24357796 van der Waals (16349.77557s) started
T02 >> 1463171627.34993601 semilocal (3288.16910s) started
T02 << 1463171632.71984196 semilocal (3293.53900s) stopped
T02 >> 1463171632.79124594 redistribute (1667.10077s) started
T02 << 1463171633.80323696 redistribute (1668.11276s) stopped
T02 >> 1463171633.80335903 libvdwxc nonlocal (11286.88086s) started
T02 << 1463171652.70032096 libvdwxc nonlocal (11305.77783s) stopped
T02 >> 1463171652.70039201 redistribute (1668.11279s) started
T02 << 1463171654.61791492 redistribute (1670.03032s) stopped
T02 << 1463171654.61917210 van der Waals (16377.15116s) stopped
T02 << 1463171655.04492402 XC 3D grid (16926.20700s) stopped
T02 >> 1463171655.04496598 Poisson (2986.89730s) started
T02 << 1463171659.47115898 Poisson (2991.32349s) stopped
T02 >> 1463171659.47124410 Hartree integrate/restrict (232.43172s) started
T02 << 1463171659.50621390 Hartree integrate/restrict (232.46669s) stopped
T02 >> 1463171659.50636196 Hartree integrate/restrict (232.46679s) started
T02 << 1463171659.83732605 Hartree integrate/restrict (232.79775s) stopped
T02 >> 1463171659.83740091 Atomic (6684.34218s) started
T02 >> 1463171659.84071589 XC Correction (0.02281s) started
T02 << 1463171659.84078097 XC Correction (0.02287s) stopped
T02 << 1463171673.22725892 Atomic (6697.73204s) stopped
T02 >> 1463171673.22738910 Communicate (5778.21635s) started
T02 << 1463171687.95581794 Communicate (5792.94478s) stopped
T02 << 1463171687.95585108 Hamiltonian (32655.92820s) stopped
T02 >> 1463171687.95587397 LCAO eigensolver (52083.27560s) started
T02 >> 1463171687.95588589 Potential matrix (1084.09840s) started
T02 << 1463171689.38530207 Potential matrix (1085.52782s) stopped
T02 >> 1463171689.38537097 DistributedAtomicCorrection (604.63870s) started
T02 << 1463171690.20002198 DistributedAtomicCorrection (605.45335s) stopped
T02 >> 1463171690.20013309 Distribute overlap matrix (5508.98233s) started
T02 >> 1463171690.20015597 blocked summation (4494.30796s) started
T02 << 1463171697.72923398 blocked summation (4501.83704s) stopped
T02 >> 1463171697.73837304 Scalapack redistribute (1007.39585s) started
T02 << 1463171698.01217699 Scalapack redistribute (1007.66966s) stopped
T02 << 1463171698.01226401 Distribute overlap matrix (5516.79446s) stopped
T02 >> 1463171698.01647401 Blacs Orbital Layouts (42759.17342s) started
T02 >> 1463171698.02519703 General diagonalize (42524.15399s) started
T02 << 1463171754.25957108 General diagonalize (42580.38836s) stopped
T02 >> 1463171754.25961494 Redistribute coefs (3.74291s) started
T02 << 1463171754.26429796 Redistribute coefs (3.74760s) stopped
T02 >> 1463171754.26433611 Send coefs to domains (224.78177s) started
T02 << 1463171754.35578299 Send coefs to domains (224.87322s) stopped
T02 << 1463171754.35613394 Blacs Orbital Layouts (42815.51308s) stopped
T02 >> 1463171754.35617208 Calculate projections (2122.70351s) started
T02 << 1463171757.18103600 Calculate projections (2125.52837s) stopped
T02 << 1463171757.18122292 LCAO eigensolver (52152.50095s) stopped
T02 >> 1463171758.26047492 Density (11566.26969s) started
T02 >> 1463171758.26048994 Pseudo density (9554.24415s) started
T02 >> 1463171758.26240706 Calculate density matrix (8727.37596s) started
T02 << 1463171772.62779808 Calculate density matrix (8741.74136s) stopped
T02 >> 1463171772.62785411 Construct density (814.52271s) started
T02 << 1463171773.94672203 Construct density (815.84158s) stopped
T02 >> 1463171773.96102810 Symmetrize density (0.05031s) started
T02 << 1463171773.96108294 Symmetrize density (0.05037s) stopped
T02 << 1463171773.96302509 Pseudo density (9569.94668s) stopped
T02 >> 1463171773.96307898 Atomic density matrices (1761.36893s) started
T02 << 1463171776.94369102 Atomic density matrices (1764.34955s) stopped
T02 >> 1463171776.94374299 Multipole moments (8.55530s) started
T02 << 1463171776.96134496 Multipole moments (8.57290s) stopped
T02 >> 1463171776.96136808 Normalize (3.89445s) started
T02 << 1463171776.96717405 Normalize (3.90026s) stopped
T02 >> 1463171776.96722293 Mix (238.15465s) started
T02 << 1463171777.34090710 Mix (238.52834s) stopped
T02 << 1463171777.34096098 Density (11585.35017s) stopped
T02 >> 1463171777.34098792 Hamiltonian (32655.92822s) started
T02 >> 1463171777.34100294 vbar (14.73994s) started
T02 << 1463171777.35872602 vbar (14.75766s) stopped
T02 >> 1463171777.35880089 XC 3D grid (16926.20703s) started
T02 >> 1463171777.85888410 van der Waals (16377.15120s) started
T02 >> 1463171777.96597290 semilocal (3293.53907s) started
T02 << 1463171783.34453201 semilocal (3298.91763s) stopped
T02 >> 1463171783.41507506 redistribute (1670.03036s) started
T02 << 1463171784.41541505 redistribute (1671.03070s) stopped
T02 >> 1463171784.41553903 libvdwxc nonlocal (11305.77787s) started
T02 << 1463171803.35036898 libvdwxc nonlocal (11324.71270s) stopped
T02 >> 1463171803.35043907 redistribute (1671.03073s) started
T02 << 1463171805.25287294 redistribute (1672.93316s) stopped
T02 << 1463171805.25404501 van der Waals (16404.54636s) stopped
T02 << 1463171805.68690395 XC 3D grid (16954.53513s) stopped
T02 >> 1463171805.68695807 Poisson (2991.32356s) started
T02 << 1463171810.13981509 Poisson (2995.77642s) stopped
T02 >> 1463171810.13993192 Hartree integrate/restrict (232.79778s) started
T02 << 1463171810.17531395 Hartree integrate/restrict (232.83317s) stopped
T02 >> 1463171810.17544389 Hartree integrate/restrict (232.83326s) started
T02 << 1463171810.52758908 Hartree integrate/restrict (233.18540s) stopped
T02 >> 1463171810.52766395 Atomic (6697.73206s) started
T02 >> 1463171810.53052211 XC Correction (0.02289s) started
T02 << 1463171810.53054595 XC Correction (0.02291s) stopped
T02 << 1463171823.82132101 Atomic (6711.02572s) stopped
T02 >> 1463171823.82144904 Communicate (5792.94480s) started
T02 << 1463171838.66515994 Communicate (5807.78851s) stopped
T02 << 1463171838.66519904 Hamiltonian (32717.25243s) stopped
T02 >> 1463171838.66522408 LCAO eigensolver (52152.50096s) started
T02 >> 1463171838.66523695 Potential matrix (1085.52786s) started
T02 << 1463171840.09042907 Potential matrix (1086.95305s) stopped
T02 >> 1463171840.09049797 DistributedAtomicCorrection (605.45338s) started
T02 << 1463171840.91080189 DistributedAtomicCorrection (606.27369s) stopped
T02 >> 1463171840.91091394 Distribute overlap matrix (5516.79447s) started
T02 >> 1463171840.91093707 blocked summation (4501.83707s) started
T02 << 1463171848.50333595 blocked summation (4509.42947s) stopped
T02 >> 1463171848.51275992 Scalapack redistribute (1007.66971s) started
T02 << 1463171848.79738998 Scalapack redistribute (1007.95434s) stopped
T02 << 1463171848.79748392 Distribute overlap matrix (5524.68104s) stopped
T02 >> 1463171848.80184102 Blacs Orbital Layouts (42815.51310s) started
T02 >> 1463171848.81055307 General diagonalize (42580.38840s) started
T02 << 1463171904.68192506 General diagonalize (42636.25977s) stopped
T02 >> 1463171904.68197608 Redistribute coefs (3.74763s) started
T02 << 1463171904.68762493 Redistribute coefs (3.75328s) stopped
T02 >> 1463171904.68767691 Send coefs to domains (224.87326s) started
T02 << 1463171905.03876901 Send coefs to domains (225.22435s) stopped
T02 << 1463171905.03931689 Blacs Orbital Layouts (42871.75057s) stopped
T02 >> 1463171905.03936696 Calculate projections (2125.52842s) started
T02 << 1463171907.87066698 Calculate projections (2128.35972s) stopped
T02 << 1463171907.87089992 LCAO eigensolver (52221.70664s) stopped
T02 >> 1463171908.96816802 Density (11585.35019s) started
T02 >> 1463171908.96818495 Pseudo density (9569.94673s) started
T02 >> 1463171908.97141504 Calculate density matrix (8741.74139s) started
T02 << 1463171923.51482797 Calculate density matrix (8756.28481s) stopped
T02 >> 1463171923.51490092 Construct density (815.84162s) started
T02 << 1463171924.83961892 Construct density (817.16634s) stopped
T02 >> 1463171924.85610008 Symmetrize density (0.05039s) started
T02 << 1463171924.85616708 Symmetrize density (0.05045s) stopped
T02 << 1463171924.85845089 Pseudo density (9585.83699s) stopped
T02 >> 1463171924.85851598 Atomic density matrices (1764.34957s) started
T02 << 1463171927.74906993 Atomic density matrices (1767.24013s) stopped
T02 >> 1463171927.74912500 Multipole moments (8.57292s) started
T02 << 1463171927.76750112 Multipole moments (8.59130s) stopped
T02 >> 1463171927.76752496 Normalize (3.90029s) started
T02 << 1463171927.77402091 Normalize (3.90679s) stopped
T02 >> 1463171927.77406907 Mix (238.52839s) started
T02 << 1463171928.21040797 Mix (238.96473s) stopped
T02 << 1463171928.21044493 Density (11604.59246s) stopped
T02 >> 1463171928.21047306 Hamiltonian (32717.25244s) started
T02 >> 1463171928.21048808 vbar (14.75770s) started
T02 << 1463171928.23477697 vbar (14.78199s) stopped
T02 >> 1463171928.23490691 XC 3D grid (16954.53518s) started
T02 >> 1463171928.72962809 van der Waals (16404.54640s) started
T02 >> 1463171928.83307409 semilocal (3298.91775s) started
T02 << 1463171934.20086002 semilocal (3304.28554s) stopped
T02 >> 1463171934.26929307 redistribute (1672.93320s) started
T02 << 1463171935.31035900 redistribute (1673.97427s) stopped
T02 >> 1463171935.31052589 libvdwxc nonlocal (11324.71275s) started
T02 << 1463171953.85112500 libvdwxc nonlocal (11343.25335s) stopped
T02 >> 1463171953.85119796 redistribute (1673.97430s) started
T02 << 1463171955.40598989 redistribute (1675.52910s) stopped
T02 << 1463171955.40722704 van der Waals (16431.22400s) stopped
T02 << 1463171955.82671499 XC 3D grid (16982.12699s) stopped
T02 >> 1463171955.82676601 Poisson (2995.77650s) started
T02 << 1463171960.22765708 Poisson (3000.17740s) stopped
T02 >> 1463171960.22774410 Hartree integrate/restrict (233.18543s) started
T02 << 1463171960.27040911 Hartree integrate/restrict (233.22810s) stopped
T02 >> 1463171960.27045703 Hartree integrate/restrict (233.22813s) started
T02 << 1463171960.60069299 Hartree integrate/restrict (233.55836s) stopped
T02 >> 1463171960.60078192 Atomic (6711.02574s) started
T02 >> 1463171960.60439205 XC Correction (0.02293s) started
T02 << 1463171960.60441303 XC Correction (0.02295s) stopped
T02 << 1463171973.50836301 Atomic (6723.93332s) stopped
T02 >> 1463171973.50851393 Communicate (5807.78854s) started
T02 << 1463171988.53203797 Communicate (5822.81207s) stopped
T02 << 1463171988.53208089 Hamiltonian (32777.57405s) stopped
T02 >> 1463171988.53210807 LCAO eigensolver (52221.70666s) started
T02 >> 1463171988.53212094 Potential matrix (1086.95309s) started
T02 << 1463171989.94872904 Potential matrix (1088.36970s) stopped
T02 >> 1463171989.94883204 DistributedAtomicCorrection (606.27372s) started
T02 << 1463171990.77572799 DistributedAtomicCorrection (607.10062s) stopped
T02 >> 1463171990.77587390 Distribute overlap matrix (5524.68106s) started
T02 >> 1463171990.77589989 blocked summation (4509.42950s) started
T02 << 1463171998.42861700 blocked summation (4517.08222s) stopped
T02 >> 1463171998.43882108 Scalapack redistribute (1007.95440s) started
T02 << 1463171998.71284890 Scalapack redistribute (1008.22843s) stopped
T02 << 1463171998.71298409 Distribute overlap matrix (5532.61817s) stopped
T02 >> 1463171998.71774411 Blacs Orbital Layouts (42871.75060s) started
T02 >> 1463171998.72627592 General diagonalize (42636.25981s) started
T02 << 1463172055.94891000 General diagonalize (42693.48244s) stopped
T02 >> 1463172055.94896197 Redistribute coefs (3.75332s) started
T02 << 1463172055.95450211 Redistribute coefs (3.75886s) stopped
T02 >> 1463172055.95455098 Send coefs to domains (225.22440s) started
T02 << 1463172056.05685401 Send coefs to domains (225.32670s) stopped
T02 << 1463172056.05719805 Blacs Orbital Layouts (42929.09005s) stopped
T02 >> 1463172056.05724001 Calculate projections (2128.35978s) started
T02 << 1463172058.88077688 Calculate projections (2131.18332s) stopped
T02 << 1463172058.88113999 LCAO eigensolver (52292.05569s) stopped
T02 << 1463172059.98701596 SCF-cycle (97593.92703s) stopped
T02 >> 1463172064.50828791 Force calculation (12707.71181s) started
T02 >> 1463172064.50832701 LCAO forces (10229.79967s) started
T02 >> 1463172064.50868011 Initial (0.00331s) started
T02 << 1463172064.50869203 Initial (0.00332s) stopped
T02 >> 1463172064.51628995 Get density matrix (5454.22268s) started
T02 << 1463172073.72731996 Get density matrix (5463.43371s) stopped
T02 >> 1463172073.72738290 Potential (1417.54427s) started
T02 << 1463172083.33909106 Potential (1427.15598s) stopped
T02 >> 1463172083.33916092 Get density matrix (5463.43376s) started
T02 << 1463172111.67113900 Get density matrix (5491.76573s) stopped
T02 >> 1463172111.67121005 Prepare TCI loop (415.44943s) started
T02 >> 1463172111.67173004 Get neighbors (318.64474s) started
T02 << 1463172114.05397606 Get neighbors (321.02699s) stopped
T02 >> 1463172114.05445695 broadcast dH (96.63156s) started
T02 << 1463172115.08165598 broadcast dH (97.65876s) stopped
T02 << 1463172115.08170700 Prepare TCI loop (418.85993s) stopped
T02 >> 1463172115.08172798 Not so complicated loop (943.66925s) started
T02 << 1463172121.94373703 Not so complicated loop (950.53126s) stopped
T02 >> 1463172122.09576297 Complicated loop (1976.24618s) started
T02 << 1463172136.18367910 Complicated loop (1990.33410s) stopped
T02 >> 1463172136.19725299 Wait for sum (0.01602s) started
T02 << 1463172136.19735503 Wait for sum (0.01613s) stopped
T02 << 1463172136.19737005 LCAO forces (10301.48872s) stopped
T02 << 1463172152.18851209 Force calculation (12795.39203s) stopped
T02 >> 1463172152.20869303 Initialization (21952.71923s) started
T02 << 1463172152.20889211 Initialization (21952.71943s) stopped
T02 >> 1463172152.20916295 Initialization (21952.71945s) started
T02 << 1463172152.20930099 Initialization (21952.71959s) stopped
T02 >> 1463172152.20943594 Initialization (21952.71960s) started
T02 << 1463172152.20957208 Initialization (21952.71974s) stopped
T02 >> 1463172172.48791909 Initialization (21952.71975s) started
T02 >> 1463172172.67762399 Basic WFS set positions (22.21045s) started
T02 >> 1463172172.67765498 Redistribute (0.05520s) started
T02 << 1463172172.67779303 Redistribute (0.05533s) stopped
T02 << 1463172172.86224103 Basic WFS set positions (22.39507s) stopped
T02 >> 1463172172.86229706 Basis functions set positions (339.30891s) started
T02 << 1463172175.34586692 Basis functions set positions (341.79247s) stopped
T02 >> 1463172175.35151100 TCI: Calculate S, T, P (3206.66146s) started
T02 << 1463172199.34316993 TCI: Calculate S, T, P (3230.65311s) stopped
T02 >> 1463172199.34331799 blocked summation (6468.22454s) started
T02 << 1463172253.51806808 blocked summation (6522.39929s) stopped
T02 >> 1463172253.52705789 Scalapack redistribute (768.24736s) started
T02 << 1463172261.28269911 Scalapack redistribute (776.00300s) stopped
T02 >> 1463172261.28374505 blocked summation (6522.39933s) started
T02 << 1463172262.30418301 blocked summation (6523.41977s) stopped
T02 >> 1463172262.31385112 Scalapack redistribute (776.00306s) started
T02 << 1463172262.58963704 Scalapack redistribute (776.27884s) stopped
T02 >> 1463172262.59204292 Redistribute (0.21991s) started
T02 << 1463172262.59288406 Redistribute (0.22075s) stopped
T02 >> 1463172264.54156494 Redistribute (0.22077s) started
T02 << 1463172264.54228401 Redistribute (0.22149s) stopped
T02 >> 1463172264.56235600 LCAO WFS Initialize (10849.96805s) started
T02 >> 1463172264.56241989 Density initialize from wavefunctions (2119.89140s) started
T02 >> 1463172264.56648493 Calculate density matrix (1454.00447s) started
T02 << 1463172274.52290702 Calculate density matrix (1463.96090s) stopped
T02 >> 1463172274.52297401 Construct density (194.82968s) started
T02 << 1463172275.83968210 Construct density (196.14639s) stopped
T02 >> 1463172275.85376406 Symmetrize density (0.01186s) started
T02 << 1463172275.85383201 Symmetrize density (0.01193s) stopped
T02 << 1463172279.06983209 Density initialize from wavefunctions (2134.39882s) stopped
T02 >> 1463172279.07037807 Hamiltonian (8729.04908s) started
T02 >> 1463172279.07040405 vbar (3.54708s) started
T02 << 1463172279.09138203 vbar (3.56806s) stopped
T02 >> 1463172279.09150100 XC 3D grid (4082.09026s) started
T02 >> 1463172279.57713604 van der Waals (3949.33961s) started
T02 >> 1463172279.68122911 semilocal (801.83651s) started
T02 << 1463172285.13748097 semilocal (807.29277s) stopped
T02 >> 1463172285.20777297 redistribute (393.62305s) started
T02 << 1463172286.10481501 redistribute (394.52009s) stopped
T02 >> 1463172286.10498595 libvdwxc nonlocal (2727.92028s) started
T02 << 1463172305.00834799 libvdwxc nonlocal (2746.82364s) stopped
T02 >> 1463172305.00842905 redistribute (394.52013s) started
T02 << 1463172306.62237096 redistribute (396.13407s) stopped
T02 << 1463172306.62334704 van der Waals (3976.38583s) stopped
T02 << 1463172307.05383992 XC 3D grid (4110.05260s) stopped
T02 >> 1463172307.05389500 Poisson (1471.82418s) started
T02 << 1463172316.60431504 Poisson (1481.37460s) stopped
T02 >> 1463172316.60438108 Hartree integrate/restrict (56.46786s) started
T02 << 1463172316.64598799 Hartree integrate/restrict (56.50947s) stopped
T02 >> 1463172316.64610505 Hartree integrate/restrict (56.50955s) started
T02 << 1463172316.99278593 Hartree integrate/restrict (56.85623s) stopped
T02 >> 1463172316.99286699 Atomic (1688.11159s) started
T02 >> 1463172316.99663901 XC Correction (0.00580s) started
T02 << 1463172316.99666405 XC Correction (0.00583s) stopped
T02 << 1463172330.34337592 Atomic (1701.46210s) stopped
T02 >> 1463172330.34357095 Communicate (1426.92802s) started
T02 << 1463172344.48605800 Communicate (1441.07051s) stopped
T02 << 1463172344.48609090 Hamiltonian (8794.46480s) stopped
T02 << 1463172344.48610401 LCAO WFS Initialize (10929.89180s) stopped
T02 << 1463172344.49847293 Initialization (22124.73031s) stopped
T02 >> 1463172344.52647495 SCF-cycle (97593.92705s) started
T02 >> 1463172344.52653289 LCAO eigensolver (52292.05571s) started
T02 >> 1463172344.52654696 Potential matrix (1088.36976s) started
T02 << 1463172345.93028307 Potential matrix (1089.77349s) stopped
T02 >> 1463172345.93037105 DistributedAtomicCorrection (607.10066s) started
T02 << 1463172346.71034098 DistributedAtomicCorrection (607.88063s) stopped
T02 >> 1463172346.71045399 Distribute overlap matrix (5532.61818s) started
T02 >> 1463172346.71047711 blocked summation (4517.08226s) started
T02 << 1463172354.09628010 blocked summation (4524.46806s) stopped
T02 >> 1463172354.10535908 Scalapack redistribute (1008.22851s) started
T02 << 1463172354.39886308 Scalapack redistribute (1008.52201s) stopped
T02 << 1463172354.39896488 Distribute overlap matrix (5540.30669s) stopped
T02 >> 1463172354.40358996 Blacs Orbital Layouts (42929.09007s) started
T02 >> 1463172354.41135097 General diagonalize (42693.48248s) started
T02 << 1463172411.48526692 General diagonalize (42750.55640s) stopped
T02 >> 1463172411.48531103 Redistribute coefs (3.75889s) started
T02 << 1463172411.48993111 Redistribute coefs (3.76351s) stopped
T02 >> 1463172411.48997092 Send coefs to domains (225.32674s) started
T02 << 1463172411.90498805 Send coefs to domains (225.74176s) stopped
T02 << 1463172411.90519094 Blacs Orbital Layouts (42986.59167s) stopped
T02 >> 1463172411.90522099 Calculate projections (2131.18338s) started
T02 << 1463172414.73820710 Calculate projections (2134.01637s) stopped
T02 << 1463172414.73838902 LCAO eigensolver (52362.26757s) stopped
T02 >> 1463172415.81788898 Density (11604.59248s) started
T02 >> 1463172415.81790304 Pseudo density (9585.83704s) started
T02 >> 1463172415.82143593 Calculate density matrix (8756.28485s) started
T02 << 1463172430.19016004 Calculate density matrix (8770.65357s) stopped
T02 >> 1463172430.19021297 Construct density (817.16640s) started
T02 << 1463172431.51348400 Construct density (818.48967s) stopped
T02 >> 1463172431.52971506 Symmetrize density (0.05047s) started
T02 << 1463172431.52977204 Symmetrize density (0.05053s) stopped
T02 << 1463172431.53203702 Pseudo density (9601.55118s) stopped
T02 >> 1463172431.53209305 Atomic density matrices (1767.24015s) started
T02 << 1463172434.46106100 Atomic density matrices (1770.16912s) stopped
T02 >> 1463172434.46111202 Multipole moments (8.59131s) started
T02 << 1463172434.47940803 Multipole moments (8.60961s) stopped
T02 >> 1463172434.47943211 Normalize (3.90682s) started
T02 << 1463172434.48572397 Normalize (3.91311s) stopped
T02 >> 1463172434.48576498 Mix (238.96476s) started
T02 << 1463172434.87537289 Mix (239.35437s) stopped
T02 << 1463172434.87542295 Density (11623.65001s) stopped
T02 >> 1463172434.87544990 Hamiltonian (32777.57406s) started
T02 >> 1463172434.87546492 vbar (14.78207s) started
T02 << 1463172434.89696407 vbar (14.80357s) stopped
T02 >> 1463172434.89707589 XC 3D grid (16982.12702s) started
T02 >> 1463172435.37371707 van der Waals (16431.22403s) started
T02 >> 1463172435.47857904 semilocal (3304.28562s) started
T02 << 1463172440.85452104 semilocal (3309.66156s) stopped
T02 >> 1463172440.92534709 redistribute (1675.52918s) started
T02 << 1463172441.92071605 redistribute (1676.52455s) stopped
T02 >> 1463172441.92083693 libvdwxc nonlocal (11343.25340s) started
T02 << 1463172460.21655893 libvdwxc nonlocal (11361.54912s) stopped
T02 >> 1463172460.21664810 redistribute (1676.52458s) started
T02 << 1463172461.97158909 redistribute (1678.27952s) stopped
T02 << 1463172461.97300601 van der Waals (16457.82332s) stopped
T02 << 1463172462.39690590 XC 3D grid (17009.62685s) stopped
T02 >> 1463172462.39695597 Poisson (3000.17746s) started
T02 << 1463172466.83061194 Poisson (3004.61111s) stopped
T02 >> 1463172466.83072209 Hartree integrate/restrict (233.55840s) started
T02 << 1463172466.86801600 Hartree integrate/restrict (233.59570s) stopped
T02 >> 1463172466.86813402 Hartree integrate/restrict (233.59578s) started
T02 << 1463172467.21095300 Hartree integrate/restrict (233.93860s) stopped
T02 >> 1463172467.21103406 Atomic (6723.93335s) started
T02 >> 1463172467.21412611 XC Correction (0.02296s) started
T02 << 1463172467.21414495 XC Correction (0.02298s) stopped
T02 << 1463172480.51661611 Atomic (6737.23893s) stopped
T02 >> 1463172480.51676202 Communicate (5822.81209s) started
T02 << 1463172494.67782402 Communicate (5836.97316s) stopped
T02 << 1463172494.67786002 Hamiltonian (32837.37647s) stopped
T02 >> 1463172494.67788601 LCAO eigensolver (52362.26759s) started
T02 >> 1463172494.67789888 Potential matrix (1089.77354s) started
T02 << 1463172496.10588288 Potential matrix (1091.20153s) stopped
T02 >> 1463172496.10595202 DistributedAtomicCorrection (607.88067s) started
T02 << 1463172496.89576411 DistributedAtomicCorrection (608.67048s) stopped
T02 >> 1463172496.89587998 Distribute overlap matrix (5540.30670s) started
T02 >> 1463172496.89590311 blocked summation (4524.46810s) started
T02 << 1463172504.25608301 blocked summation (4531.82827s) stopped
T02 >> 1463172504.26586604 Scalapack redistribute (1008.52207s) started
T02 << 1463172504.56642509 Scalapack redistribute (1008.82263s) stopped
T02 << 1463172504.56651998 Distribute overlap matrix (5547.97734s) stopped
T02 >> 1463172504.57102299 Blacs Orbital Layouts (42986.59169s) started
T02 >> 1463172504.57884789 General diagonalize (42750.55644s) started
T02 << 1463172561.92610693 General diagonalize (42807.90370s) stopped
T02 >> 1463172561.92616010 Redistribute coefs (3.76354s) started
T02 << 1463172561.93173909 Redistribute coefs (3.76912s) stopped
T02 >> 1463172561.93178701 Send coefs to domains (225.74179s) started
T02 << 1463172562.07829905 Send coefs to domains (225.88830s) stopped
T02 << 1463172562.07862091 Blacs Orbital Layouts (43044.09929s) stopped
T02 >> 1463172562.07868004 Calculate projections (2134.01642s) started
T02 << 1463172564.89488506 Calculate projections (2136.83263s) stopped
T02 << 1463172564.89511800 LCAO eigensolver (52432.48482s) stopped
T02 >> 1463172565.99891090 Density (11623.65002s) started
T02 >> 1463172565.99892712 Pseudo density (9601.55122s) started
T02 >> 1463172566.00162697 Calculate density matrix (8770.65361s) started
T02 << 1463172580.59812093 Calculate density matrix (8785.25010s) stopped
T02 >> 1463172580.59819293 Construct density (818.48972s) started
T02 << 1463172581.91510296 Construct density (819.80663s) stopped
T02 >> 1463172581.92952704 Symmetrize density (0.05055s) started
T02 << 1463172581.92959595 Symmetrize density (0.05062s) stopped
T02 << 1463172581.93158698 Pseudo density (9617.48388s) stopped
T02 >> 1463172581.93165994 Atomic density matrices (1770.16915s) started
T02 << 1463172584.88683605 Atomic density matrices (1773.12432s) stopped
T02 >> 1463172584.88689208 Multipole moments (8.60962s) started
T02 << 1463172584.90443110 Multipole moments (8.62716s) stopped
T02 >> 1463172584.90445590 Normalize (3.91315s) started
T02 << 1463172584.91029096 Normalize (3.91898s) stopped
T02 >> 1463172584.91036201 Mix (239.35442s) started
T02 << 1463172585.35163307 Mix (239.79569s) stopped
T02 << 1463172585.35170293 Density (11643.00282s) stopped
T02 >> 1463172585.35173607 Hamiltonian (32837.37648s) started
T02 >> 1463172585.35175204 vbar (14.80363s) started
T02 << 1463172585.37345099 vbar (14.82533s) stopped
T02 >> 1463172585.37358594 XC 3D grid (17009.62689s) started
T02 >> 1463172585.78779197 van der Waals (16457.82335s) started
T02 >> 1463172585.89100909 semilocal (3309.66161s) started
T02 << 1463172591.26694012 semilocal (3315.03754s) stopped
T02 >> 1463172591.33795810 redistribute (1678.27959s) started
T02 << 1463172592.33767509 redistribute (1679.27930s) stopped
T02 >> 1463172592.33784890 libvdwxc nonlocal (11361.54917s) started
T02 << 1463172611.15148711 libvdwxc nonlocal (11380.36281s) stopped
T02 >> 1463172611.15154505 redistribute (1679.27934s) started
T02 << 1463172612.75160193 redistribute (1680.87940s) stopped
T02 << 1463172612.75288892 van der Waals (16484.78845s) stopped
T02 << 1463172613.17907810 XC 3D grid (17037.43238s) stopped
T02 >> 1463172613.17913198 Poisson (3004.61120s) started
T02 << 1463172617.58045697 Poisson (3009.01253s) stopped
T02 >> 1463172617.58053994 Hartree integrate/restrict (233.93863s) started
T02 << 1463172617.62333012 Hartree integrate/restrict (233.98142s) stopped
T02 >> 1463172617.62338710 Hartree integrate/restrict (233.98145s) started
T02 << 1463172617.95762110 Hartree integrate/restrict (234.31569s) stopped
T02 >> 1463172617.95773411 Atomic (6737.23897s) started
T02 >> 1463172617.96132803 XC Correction (0.02299s) started
T02 << 1463172617.96135807 XC Correction (0.02302s) stopped
T02 << 1463172631.32074308 Atomic (6750.60198s) stopped
T02 >> 1463172631.32089305 Communicate (5836.97318s) started
T02 << 1463172645.33894300 Communicate (5850.99123s) stopped
T02 << 1463172645.33897805 Hamiltonian (32897.36373s) stopped
T02 >> 1463172645.33900189 LCAO eigensolver (52432.48484s) started
T02 >> 1463172645.33901596 Potential matrix (1091.20157s) started
T02 << 1463172646.74964094 Potential matrix (1092.61219s) stopped
T02 >> 1463172646.74973106 DistributedAtomicCorrection (608.67052s) started
T02 << 1463172647.54936099 DistributedAtomicCorrection (609.47015s) stopped
T02 >> 1463172647.54950595 Distribute overlap matrix (5547.97736s) started
T02 >> 1463172647.54953289 blocked summation (4531.82831s) started
T02 << 1463172655.01428103 blocked summation (4539.29306s) stopped
T02 >> 1463172655.02429199 Scalapack redistribute (1008.82269s) started
T02 << 1463172655.32054591 Scalapack redistribute (1009.11895s) stopped
T02 << 1463172655.32067490 Distribute overlap matrix (5555.74852s) stopped
T02 >> 1463172655.32517791 Blacs Orbital Layouts (43044.09931s) started
T02 >> 1463172655.33311105 General diagonalize (42807.90374s) started
T02 << 1463172712.17996097 General diagonalize (42864.75059s) stopped
T02 >> 1463172712.18000507 Redistribute coefs (3.76916s) started
T02 << 1463172712.18508410 Redistribute coefs (3.77424s) stopped
T02 >> 1463172712.18512297 Send coefs to domains (225.88835s) started
T02 << 1463172712.28386998 Send coefs to domains (225.98710s) stopped
T02 << 1463172712.28416300 Blacs Orbital Layouts (43101.05829s) stopped
T02 >> 1463172712.28420496 Calculate projections (2136.83268s) started
T02 << 1463172715.11607003 Calculate projections (2139.66455s) stopped
T02 << 1463172715.11649108 LCAO eigensolver (52502.26233s) stopped
T02 >> 1463172716.18871093 Density (11643.00283s) started
T02 >> 1463172716.18872499 Pseudo density (9617.48394s) started
T02 >> 1463172716.19159508 Calculate density matrix (8785.25015s) started
T02 << 1463172730.54381204 Calculate density matrix (8799.60237s) stopped
T02 >> 1463172730.54387593 Construct density (819.80669s) started
T02 << 1463172731.86222792 Construct density (821.12504s) stopped
T02 >> 1463172731.87843108 Symmetrize density (0.05063s) started
T02 << 1463172731.87848592 Symmetrize density (0.05069s) stopped
T02 << 1463172731.88074803 Pseudo density (9633.17596s) stopped
T02 >> 1463172731.88080192 Atomic density matrices (1773.12435s) started
T02 << 1463172734.84445691 Atomic density matrices (1776.08801s) stopped
T02 >> 1463172734.84450793 Multipole moments (8.62718s) started
T02 << 1463172734.86263800 Multipole moments (8.64531s) stopped
T02 >> 1463172734.86266088 Normalize (3.91903s) started
T02 << 1463172734.86905789 Normalize (3.92543s) stopped
T02 >> 1463172734.86910200 Mix (239.79576s) started
T02 << 1463172735.24899411 Mix (240.17565s) stopped
T02 << 1463172735.24904609 Density (11662.06317s) stopped
T02 >> 1463172735.24907207 Hamiltonian (32897.36374s) started
T02 >> 1463172735.24908710 vbar (14.82541s) started
T02 << 1463172735.27613902 vbar (14.85246s) stopped
T02 >> 1463172735.27630997 XC 3D grid (17037.43243s) started
T02 >> 1463172735.73423100 van der Waals (16484.78848s) started
T02 >> 1463172735.84389496 semilocal (3315.03768s) started
T02 << 1463172741.17127705 semilocal (3320.36506s) stopped
T02 >> 1463172741.24182200 redistribute (1680.87948s) started
T02 << 1463172742.29826808 redistribute (1681.93592s) stopped
T02 >> 1463172742.29839396 libvdwxc nonlocal (11380.36285s) started
T02 << 1463172761.22063804 libvdwxc nonlocal (11399.28509s) stopped
T02 >> 1463172761.22071600 redistribute (1681.93595s) started
T02 << 1463172763.16345501 redistribute (1683.87869s) stopped
T02 << 1463172763.16490102 van der Waals (16512.21915s) stopped
T02 << 1463172763.58214092 XC 3D grid (17065.73826s) stopped
T02 >> 1463172763.58218193 Poisson (3009.01259s) started
T02 << 1463172768.04369712 Poisson (3013.47411s) stopped
T02 >> 1463172768.04378295 Hartree integrate/restrict (234.31574s) started
T02 << 1463172768.07800603 Hartree integrate/restrict (234.34997s) stopped
T02 >> 1463172768.07807493 Hartree integrate/restrict (234.35001s) started
T02 << 1463172768.45319200 Hartree integrate/restrict (234.72512s) stopped
T02 >> 1463172768.45328593 Atomic (6750.60200s) started
T02 >> 1463172768.45678401 XC Correction (0.02304s) started
T02 << 1463172768.45680189 XC Correction (0.02305s) stopped
T02 << 1463172781.80486107 Atomic (6763.95358s) stopped
T02 >> 1463172781.80498791 Communicate (5850.99125s) started
T02 << 1463172796.11525989 Communicate (5865.30153s) stopped
T02 << 1463172796.11529589 Hamiltonian (32958.22996s) stopped
T02 >> 1463172796.11531997 LCAO eigensolver (52502.26234s) started
T02 >> 1463172796.11533308 Potential matrix (1092.61225s) started
T02 << 1463172797.53638601 Potential matrix (1094.03330s) stopped
T02 >> 1463172797.53647089 DistributedAtomicCorrection (609.47019s) started
T02 << 1463172798.31670094 DistributedAtomicCorrection (610.25042s) stopped
T02 >> 1463172798.31681609 Distribute overlap matrix (5555.74854s) started
T02 >> 1463172798.31683993 blocked summation (4539.29309s) started
T02 << 1463172805.89120603 blocked summation (4546.86746s) stopped
T02 >> 1463172805.90092301 Scalapack redistribute (1009.11902s) started
T02 << 1463172806.18755293 Scalapack redistribute (1009.40565s) stopped
T02 << 1463172806.18773508 Distribute overlap matrix (5563.61946s) stopped
T02 >> 1463172806.19290996 Blacs Orbital Layouts (43101.05831s) started
T02 >> 1463172806.20104909 General diagonalize (42864.75063s) started
T02 << 1463172860.37270498 General diagonalize (42918.92228s) stopped
T02 >> 1463172860.37274909 Redistribute coefs (3.77427s) started
T02 << 1463172860.37744188 Redistribute coefs (3.77896s) stopped
T02 >> 1463172860.37748289 Send coefs to domains (225.98714s) started
T02 << 1463172860.48792601 Send coefs to domains (226.09758s) stopped
T02 << 1463172860.48821497 Blacs Orbital Layouts (43155.35362s) stopped
T02 >> 1463172860.48825908 Calculate projections (2139.66460s) started
T02 << 1463172863.32400489 Calculate projections (2142.50034s) stopped
T02 << 1463172863.32435489 LCAO eigensolver (52569.47138s) stopped
T02 >> 1463172864.41077399 Density (11662.06318s) started
T02 >> 1463172864.41078901 Pseudo density (9633.17601s) started
T02 >> 1463172864.41424489 Calculate density matrix (8799.60240s) started
T02 << 1463172878.75803709 Calculate density matrix (8813.94620s) stopped
T02 >> 1463172878.75812507 Construct density (821.12509s) started
T02 << 1463172880.08194995 Construct density (822.44892s) stopped
T02 >> 1463172880.09849191 Symmetrize density (0.05071s) started
T02 << 1463172880.09854794 Symmetrize density (0.05076s) stopped
T02 << 1463172880.10081100 Pseudo density (9648.86603s) stopped
T02 >> 1463172880.10086393 Atomic density matrices (1776.08803s) started
T02 << 1463172882.98030901 Atomic density matrices (1778.96748s) stopped
T02 >> 1463172882.98036003 Multipole moments (8.64533s) started
T02 << 1463172882.99818611 Multipole moments (8.66315s) stopped
T02 >> 1463172882.99820995 Normalize (3.92546s) started
T02 << 1463172883.00539398 Normalize (3.93264s) stopped
T02 >> 1463172883.00543189 Mix (240.17570s) started
T02 << 1463172883.44778490 Mix (240.61805s) stopped
T02 << 1463172883.44783902 Density (11681.10025s) stopped
T02 >> 1463172883.44786310 Hamiltonian (32958.22998s) started
T02 >> 1463172883.44787693 vbar (14.85255s) started
T02 << 1463172883.46768999 vbar (14.87237s) stopped
T02 >> 1463172883.46778703 XC 3D grid (17065.73829s) started
T02 >> 1463172884.05197906 van der Waals (16512.21919s) started
T02 >> 1463172884.15870190 semilocal (3320.36515s) started
T02 << 1463172889.58591890 semilocal (3325.79237s) stopped
T02 >> 1463172889.65250611 redistribute (1683.87873s) started
T02 << 1463172890.61281395 redistribute (1684.83904s) stopped
T02 >> 1463172890.61293507 libvdwxc nonlocal (11399.28515s) started
T02 << 1463172909.23729897 libvdwxc nonlocal (11417.90951s) stopped
T02 >> 1463172909.23737407 redistribute (1684.83907s) started
T02 << 1463172911.10680604 redistribute (1686.70850s) stopped
T02 << 1463172911.10821891 van der Waals (16539.27543s) stopped
T02 << 1463172911.52667809 XC 3D grid (17093.79718s) stopped
T02 >> 1463172911.52673602 Poisson (3013.47417s) started
T02 << 1463172915.96083093 Poisson (3017.90827s) stopped
T02 >> 1463172915.96091890 Hartree integrate/restrict (234.72517s) started
T02 << 1463172916.01557589 Hartree integrate/restrict (234.77982s) stopped
T02 >> 1463172916.01565909 Hartree integrate/restrict (234.77988s) started
T02 << 1463172916.34173608 Hartree integrate/restrict (235.10595s) stopped
T02 >> 1463172916.34182906 Atomic (6763.95360s) started
T02 >> 1463172916.34526896 XC Correction (0.02307s) started
T02 << 1463172916.34529495 XC Correction (0.02309s) stopped
T02 << 1463172929.52117205 Atomic (6777.13294s) stopped
T02 >> 1463172929.52132392 Communicate (5865.30155s) started
T02 << 1463172943.66344190 Communicate (5879.44367s) stopped
T02 << 1463172943.66348505 Hamiltonian (33018.44560s) stopped
T02 >> 1463172943.66351199 LCAO eigensolver (52569.47140s) started
T02 >> 1463172943.66352606 Potential matrix (1094.03335s) started
T02 << 1463172945.07650900 Potential matrix (1095.44633s) stopped
T02 >> 1463172945.07661295 DistributedAtomicCorrection (610.25046s) started
T02 << 1463172945.87099695 DistributedAtomicCorrection (611.04484s) stopped
T02 >> 1463172945.87114000 Distribute overlap matrix (5563.61947s) started
T02 >> 1463172945.87116599 blocked summation (4546.86749s) started
T02 << 1463172953.17319107 blocked summation (4554.16952s) stopped
T02 >> 1463172953.18302298 Scalapack redistribute (1009.40578s) started
T02 << 1463172953.46290302 Scalapack redistribute (1009.68566s) stopped
T02 << 1463172953.46300793 Distribute overlap matrix (5571.21134s) stopped
T02 >> 1463172953.46738100 Blacs Orbital Layouts (43155.35364s) started
T02 >> 1463172953.47550607 General diagonalize (42918.92232s) started
T02 << 1463173009.67898512 General diagonalize (42975.12580s) stopped
T02 >> 1463173009.67903805 Redistribute coefs (3.77900s) started
T02 << 1463173009.68440199 Redistribute coefs (3.78436s) stopped
T02 >> 1463173009.68444991 Send coefs to domains (226.09764s) started
T02 << 1463173009.82770705 Send coefs to domains (226.24090s) stopped
T02 << 1463173009.82800007 Blacs Orbital Layouts (43211.71426s) stopped
T02 >> 1463173009.82804799 Calculate projections (2142.50040s) started
T02 << 1463173012.65100288 Calculate projections (2145.32335s) stopped
T02 << 1463173012.65137005 LCAO eigensolver (52638.45926s) stopped
T02 << 1463173013.73612905 SCF-cycle (98263.13670s) stopped
T02 >> 1463173018.67358494 Force calculation (12795.39206s) started
T02 >> 1463173018.67362595 LCAO forces (10301.48873s) started
T02 >> 1463173018.67397594 Initial (0.00333s) started
T02 << 1463173018.67398691 Initial (0.00334s) stopped
T02 >> 1463173018.68157101 Get density matrix (5491.76577s) started
T02 << 1463173027.90548110 Get density matrix (5500.98968s) stopped
T02 >> 1463173027.90561891 Potential (1427.15603s) started
T02 << 1463173037.42645311 Potential (1436.67686s) stopped
T02 >> 1463173037.42652798 Get density matrix (5500.98974s) started
T02 << 1463173065.96499801 Get density matrix (5529.52821s) stopped
T02 >> 1463173065.96516895 Prepare TCI loop (418.85994s) started
T02 >> 1463173065.96567702 Get neighbors (321.02705s) started
T02 << 1463173068.39962006 Get neighbors (323.46099s) stopped
T02 >> 1463173068.39997005 broadcast dH (97.65879s) started
T02 << 1463173069.38845706 broadcast dH (98.64728s) stopped
T02 << 1463173069.38850498 Prepare TCI loop (422.28327s) stopped
T02 >> 1463173069.38852501 Not so complicated loop (950.53130s) started
T02 << 1463173076.13343596 Not so complicated loop (957.27621s) stopped
T02 >> 1463173076.28935289 Complicated loop (1990.33414s) started
T02 << 1463173090.27429605 Complicated loop (2004.31908s) stopped
T02 >> 1463173090.28494310 Wait for sum (0.01614s) started
T02 << 1463173090.28503203 Wait for sum (0.01623s) stopped
T02 << 1463173090.28504705 LCAO forces (10373.10015s) stopped
T02 << 1463173106.60929894 Force calculation (12883.32778s) stopped
T02 >> 1463173106.62951803 Initialization (22124.73033s) started
T02 << 1463173106.62971711 Initialization (22124.73053s) stopped
T02 >> 1463173106.62997603 Initialization (22124.73054s) started
T02 << 1463173106.63011599 Initialization (22124.73068s) stopped
T02 >> 1463173106.63025093 Initialization (22124.73070s) started
T02 << 1463173106.63038802 Initialization (22124.73083s) stopped
T02 >> 1463173126.94175410 Initialization (22124.73085s) started
T02 >> 1463173127.04584098 Basic WFS set positions (22.39510s) started
T02 >> 1463173127.04587007 Redistribute (0.05535s) started
T02 << 1463173127.04601312 Redistribute (0.05549s) stopped
T02 << 1463173127.22772694 Basic WFS set positions (22.57699s) stopped
T02 >> 1463173127.22778893 Basis functions set positions (341.79251s) started
T02 << 1463173129.77197409 Basis functions set positions (344.33669s) stopped
T02 >> 1463173129.77577710 TCI: Calculate S, T, P (3230.65315s) started
T02 << 1463173153.51830912 TCI: Calculate S, T, P (3254.39569s) stopped
T02 >> 1463173153.51846004 blocked summation (6523.41981s) started
T02 << 1463173214.68635798 blocked summation (6584.58770s) stopped
T02 >> 1463173214.69603491 Scalapack redistribute (776.27890s) started
T02 << 1463173214.96203709 Scalapack redistribute (776.54490s) stopped
T02 >> 1463173214.96302009 blocked summation (6584.58775s) started
T02 << 1463173215.87539601 blocked summation (6585.50012s) stopped
T02 >> 1463173215.88535404 Scalapack redistribute (776.54497s) started
T02 << 1463173216.33291292 Scalapack redistribute (776.99253s) stopped
T02 >> 1463173216.33517790 Redistribute (0.22151s) started
T02 << 1463173216.33601594 Redistribute (0.22234s) stopped
T02 >> 1463173218.21855211 Redistribute (0.22236s) started
T02 << 1463173218.21925807 Redistribute (0.22307s) stopped
T02 >> 1463173218.23803091 LCAO WFS Initialize (10929.89182s) started
T02 >> 1463173218.23813009 Density initialize from wavefunctions (2134.39889s) started
T02 >> 1463173218.24324489 Calculate density matrix (1463.96094s) started
T02 << 1463173228.08066893 Calculate density matrix (1473.79836s) stopped
T02 >> 1463173228.08075809 Construct density (196.14645s) started
T02 << 1463173229.40231490 Construct density (197.46801s) stopped
T02 >> 1463173229.41640091 Symmetrize density (0.01195s) started
T02 << 1463173229.41646910 Symmetrize density (0.01201s) stopped
T02 << 1463173232.71577907 Density initialize from wavefunctions (2148.87654s) stopped
T02 >> 1463173232.71633291 Hamiltonian (8794.46481s) started
T02 >> 1463173232.71635389 vbar (3.56812s) started
T02 << 1463173232.74485207 vbar (3.59662s) stopped
T02 >> 1463173232.74493289 XC 3D grid (4110.05264s) started
T02 >> 1463173233.21261311 van der Waals (3976.38586s) started
T02 >> 1463173233.31842089 semilocal (807.29287s) started
T02 << 1463173238.81540799 semilocal (812.78985s) stopped
T02 >> 1463173238.88721800 redistribute (396.13414s) started
T02 << 1463173239.77752495 redistribute (397.02444s) stopped
T02 >> 1463173239.77769804 libvdwxc nonlocal (2746.82370s) started
T02 << 1463173258.74195194 libvdwxc nonlocal (2765.78796s) stopped
T02 >> 1463173258.74202299 redistribute (397.02448s) started
T02 << 1463173260.34155107 redistribute (398.62401s) stopped
T02 << 1463173260.34389305 van der Waals (4003.51714s) stopped
T02 << 1463173260.75484705 XC 3D grid (4138.06255s) stopped
T02 >> 1463173260.75489807 Poisson (1481.37465s) started
T02 << 1463173270.47248602 Poisson (1491.09223s) stopped
T02 >> 1463173270.47264004 Hartree integrate/restrict (56.85626s) started
T02 << 1463173270.52265692 Hartree integrate/restrict (56.90628s) stopped
T02 >> 1463173270.52278090 Hartree integrate/restrict (56.90637s) started
T02 << 1463173270.87762189 Hartree integrate/restrict (57.26121s) stopped
T02 >> 1463173270.87772894 Atomic (1701.46213s) started
T02 >> 1463173270.88316894 XC Correction (0.00584s) started
T02 << 1463173270.88320208 XC Correction (0.00587s) stopped
T02 << 1463173284.10706592 Atomic (1714.69146s) stopped
T02 >> 1463173284.10733008 Communicate (1441.07053s) started
T02 << 1463173298.74339604 Communicate (1455.70660s) stopped
T02 << 1463173298.74343801 Hamiltonian (8860.49191s) stopped
T02 << 1463173298.74345303 LCAO WFS Initialize (11010.39724s) stopped
T02 << 1463173298.75669003 Initialization (22296.54579s) stopped
T02 >> 1463173298.78727007 SCF-cycle (98263.13673s) started
T02 >> 1463173298.78733611 LCAO eigensolver (52638.45928s) started
T02 >> 1463173298.78734994 Potential matrix (1095.44639s) started
T02 << 1463173300.19003606 Potential matrix (1096.84908s) stopped
T02 >> 1463173300.19012403 DistributedAtomicCorrection (611.04489s) started
T02 << 1463173300.99792409 DistributedAtomicCorrection (611.85269s) stopped
T02 >> 1463173300.99807310 Distribute overlap matrix (5571.21136s) started
T02 >> 1463173300.99809909 blocked summation (4554.16956s) started
T02 << 1463173308.50287294 blocked summation (4561.67433s) stopped
T02 >> 1463173308.51268911 Scalapack redistribute (1009.68572s) started
T02 << 1463173308.79919100 Scalapack redistribute (1009.97223s) stopped
T02 << 1463173308.79928708 Distribute overlap matrix (5579.01257s) stopped
T02 >> 1463173308.80331111 Blacs Orbital Layouts (43211.71428s) started
T02 >> 1463173308.81116009 General diagonalize (42975.12584s) started
T02 << 1463173366.87504411 General diagonalize (43033.18972s) stopped
T02 >> 1463173366.87509799 Redistribute coefs (3.78440s) started
T02 << 1463173366.88048100 Redistribute coefs (3.78978s) stopped
T02 >> 1463173366.88052893 Send coefs to domains (226.24097s) started
T02 << 1463173367.10550404 Send coefs to domains (226.46595s) stopped
T02 << 1463173367.10574198 Blacs Orbital Layouts (43270.01671s) stopped
T02 >> 1463173367.10577512 Calculate projections (2145.32341s) started
T02 << 1463173369.91793990 Calculate projections (2148.13558s) stopped
T02 << 1463173369.91830993 LCAO eigensolver (52709.59025s) stopped
T02 >> 1463173371.03510594 Density (11681.10026s) started
T02 >> 1463173371.03512096 Pseudo density (9648.86607s) started
T02 >> 1463173371.03736305 Calculate density matrix (8813.94626s) started
T02 << 1463173385.88846803 Calculate density matrix (8828.79736s) stopped
T02 >> 1463173385.88853407 Construct density (822.44897s) started
T02 << 1463173387.21264601 Construct density (823.77309s) stopped
T02 >> 1463173387.22679305 Symmetrize density (0.05078s) started
T02 << 1463173387.22686291 Symmetrize density (0.05085s) stopped
T02 << 1463173387.22872400 Pseudo density (9665.05967s) stopped
T02 >> 1463173387.22879291 Atomic density matrices (1778.96750s) started
T02 << 1463173390.10100007 Atomic density matrices (1781.83971s) stopped
T02 >> 1463173390.10105705 Multipole moments (8.66317s) started
T02 << 1463173390.11876011 Multipole moments (8.68087s) stopped
T02 >> 1463173390.11878490 Normalize (3.93267s) started
T02 << 1463173390.12469006 Normalize (3.93858s) stopped
T02 >> 1463173390.12474895 Mix (240.61810s) started
T02 << 1463173390.53870106 Mix (241.03206s) stopped
T02 << 1463173390.53877306 Density (11700.60393s) stopped
T02 >> 1463173390.53880501 Hamiltonian (33018.44561s) started
T02 >> 1463173390.53882098 vbar (14.87242s) started
T02 << 1463173390.56749892 vbar (14.90110s) stopped
T02 >> 1463173390.56763911 XC 3D grid (17093.79723s) started
T02 >> 1463173391.00002003 van der Waals (16539.27549s) started
T02 >> 1463173391.10648990 semilocal (3325.79241s) started
T02 << 1463173396.53861499 semilocal (3331.22454s) stopped
T02 >> 1463173396.60455990 redistribute (1686.70854s) started
T02 << 1463173397.56897807 redistribute (1687.67296s) stopped
T02 >> 1463173397.56910706 libvdwxc nonlocal (11417.90956s) started
T02 << 1463173416.20670104 libvdwxc nonlocal (11436.54716s) stopped
T02 >> 1463173416.20675802 redistribute (1687.67299s) started
T02 << 1463173418.30178308 redistribute (1689.76802s) stopped
T02 << 1463173418.30383801 van der Waals (16566.57930s) stopped
T02 << 1463173418.73988104 XC 3D grid (17121.96947s) stopped
T02 >> 1463173418.73992205 Poisson (3017.90833s) started
T02 << 1463173423.14652896 Poisson (3022.31494s) stopped
T02 >> 1463173423.14662790 Hartree integrate/restrict (235.10599s) started
T02 << 1463173423.18281698 Hartree integrate/restrict (235.14218s) stopped
T02 >> 1463173423.18295193 Hartree integrate/restrict (235.14228s) started
T02 << 1463173423.55043101 Hartree integrate/restrict (235.50976s) stopped
T02 >> 1463173423.55051804 Atomic (6777.13297s) started
T02 >> 1463173423.55444694 XC Correction (0.02311s) started
T02 << 1463173423.55448103 XC Correction (0.02314s) stopped
T02 << 1463173436.77560711 Atomic (6790.35806s) stopped
T02 >> 1463173436.77578306 Communicate (5879.44370s) started
T02 << 1463173451.39181709 Communicate (5894.05973s) stopped
T02 << 1463173451.39185810 Hamiltonian (33079.29866s) stopped
T02 >> 1463173451.39188600 LCAO eigensolver (52709.59027s) started
T02 >> 1463173451.39190102 Potential matrix (1096.84913s) started
T02 << 1463173452.80706596 Potential matrix (1098.26429s) stopped
T02 >> 1463173452.80716705 DistributedAtomicCorrection (611.85273s) started
T02 << 1463173453.60808992 DistributedAtomicCorrection (612.65365s) stopped
T02 >> 1463173453.60824108 Distribute overlap matrix (5579.01258s) started
T02 >> 1463173453.60826707 blocked summation (4561.67437s) started
T02 << 1463173461.11597490 blocked summation (4569.18208s) stopped
T02 >> 1463173461.12568307 Scalapack redistribute (1009.97228s) started
T02 << 1463173461.42126799 Scalapack redistribute (1010.26786s) stopped
T02 << 1463173461.42138195 Distribute overlap matrix (5586.82572s) stopped
T02 >> 1463173461.42544508 Blacs Orbital Layouts (43270.01673s) started
T02 >> 1463173461.43327498 General diagonalize (43033.18976s) started
T02 << 1463173516.94863009 General diagonalize (43088.70512s) stopped
T02 >> 1463173516.94868588 Redistribute coefs (3.78982s) started
T02 << 1463173516.95419693 Redistribute coefs (3.79533s) stopped
T02 >> 1463173516.95424509 Send coefs to domains (226.46599s) started
T02 << 1463173517.24829698 Send coefs to domains (226.76004s) stopped
T02 << 1463173517.24864411 Blacs Orbital Layouts (43325.83993s) stopped
T02 >> 1463173517.24869895 Calculate projections (2148.13564s) started
T02 << 1463173520.06163192 Calculate projections (2150.94857s) stopped
T02 << 1463173520.06200910 LCAO eigensolver (52778.26039s) stopped
T02 >> 1463173521.14705801 Density (11700.60394s) started
T02 >> 1463173521.14707494 Pseudo density (9665.05973s) started
T02 >> 1463173521.14888096 Calculate density matrix (8828.79741s) started
T02 << 1463173535.52994299 Calculate density matrix (8843.17847s) stopped
T02 >> 1463173535.53004003 Construct density (823.77315s) started
T02 << 1463173536.85398197 Construct density (825.09709s) stopped
T02 >> 1463173536.86836100 Symmetrize density (0.05087s) started
T02 << 1463173536.86842895 Symmetrize density (0.05094s) stopped
T02 << 1463173536.87030697 Pseudo density (9680.78296s) stopped
T02 >> 1463173536.87037396 Atomic density matrices (1781.83974s) started
T02 << 1463173539.80575609 Atomic density matrices (1784.77512s) stopped
T02 >> 1463173539.80581307 Multipole moments (8.68089s) started
T02 << 1463173539.82319093 Multipole moments (8.69827s) stopped
T02 >> 1463173539.82321501 Normalize (3.93862s) started
T02 << 1463173539.82900190 Normalize (3.94441s) stopped
T02 >> 1463173539.82908607 Mix (241.03212s) started
T02 << 1463173540.28283000 Mix (241.48587s) stopped
T02 << 1463173540.28288198 Density (11719.73977s) stopped
T02 >> 1463173540.28291106 Hamiltonian (33079.29868s) started
T02 >> 1463173540.28292489 vbar (14.90118s) started
T02 << 1463173540.30482101 vbar (14.92308s) stopped
T02 >> 1463173540.30494690 XC 3D grid (17121.96950s) started
T02 >> 1463173540.71038604 van der Waals (16566.57937s) started
T02 >> 1463173540.81926608 semilocal (3331.22462s) started
T02 << 1463173546.21607399 semilocal (3336.62143s) stopped
T02 >> 1463173546.28633595 redistribute (1689.76807s) started
T02 << 1463173547.29167700 redistribute (1690.77341s) stopped
T02 >> 1463173547.29180503 libvdwxc nonlocal (11436.54720s) started
T02 << 1463173565.77446604 libvdwxc nonlocal (11455.02986s) stopped
T02 >> 1463173565.77454400 redistribute (1690.77345s) started
T02 << 1463173567.73037601 redistribute (1692.72928s) stopped
T02 << 1463173567.73218298 van der Waals (16593.60117s) stopped
T02 << 1463173568.14689112 XC 3D grid (17149.81144s) stopped
T02 >> 1463173568.14693403 Poisson (3022.31502s) started
T02 << 1463173573.98932600 Poisson (3028.15741s) stopped
T02 >> 1463173573.98942995 Hartree integrate/restrict (235.50980s) started
T02 << 1463173574.02631402 Hartree integrate/restrict (235.54668s) stopped
T02 >> 1463173574.02643394 Hartree integrate/restrict (235.54676s) started
T02 << 1463173574.43899393 Hartree integrate/restrict (235.95932s) stopped
T02 >> 1463173574.43907189 Atomic (6790.35808s) started
T02 >> 1463173574.44191909 XC Correction (0.02315s) started
T02 << 1463173574.44193602 XC Correction (0.02317s) stopped
T02 << 1463173587.64787102 Atomic (6803.56688s) stopped
T02 >> 1463173587.64800000 Communicate (5894.05976s) started
T02 << 1463173602.23904490 Communicate (5908.65080s) stopped
T02 << 1463173602.23907304 Hamiltonian (33141.25484s) stopped
T02 >> 1463173602.23909593 LCAO eigensolver (52778.26041s) started
T02 >> 1463173602.23910809 Potential matrix (1098.26435s) started
T02 << 1463173603.66736603 Potential matrix (1099.69261s) stopped
T02 >> 1463173603.66743493 DistributedAtomicCorrection (612.65370s) started
T02 << 1463173604.44936109 DistributedAtomicCorrection (613.43562s) stopped
T02 >> 1463173604.44946909 Distribute overlap matrix (5586.82574s) started
T02 >> 1463173604.44949293 blocked summation (4569.18211s) started
T02 << 1463173612.04395199 blocked summation (4576.77657s) stopped
T02 >> 1463173612.05417800 Scalapack redistribute (1010.26793s) started
T02 << 1463173612.34610295 Scalapack redistribute (1010.55986s) stopped
T02 << 1463173612.34619594 Distribute overlap matrix (5594.72247s) stopped
T02 >> 1463173612.35108900 Blacs Orbital Layouts (43325.83995s) started
T02 >> 1463173612.35909104 General diagonalize (43088.70516s) started
T02 << 1463173669.61372495 General diagonalize (43145.95980s) stopped
T02 >> 1463173669.61376810 Redistribute coefs (3.79537s) started
T02 << 1463173669.61878204 Redistribute coefs (3.80038s) stopped
T02 >> 1463173669.61882305 Send coefs to domains (226.76013s) started
T02 << 1463173669.81080198 Send coefs to domains (226.95211s) stopped
T02 << 1463173669.81103992 Blacs Orbital Layouts (43383.29990s) stopped
T02 >> 1463173669.81108189 Calculate projections (2150.94863s) started
T02 << 1463173672.64338708 Calculate projections (2153.78094s) stopped
T02 << 1463173672.64371204 LCAO eigensolver (52848.66503s) stopped
T02 >> 1463173673.73830295 Density (11719.73978s) started
T02 >> 1463173673.73831892 Pseudo density (9680.78301s) started
T02 >> 1463173673.74129200 Calculate density matrix (8843.17854s) started
T02 << 1463173688.18794608 Calculate density matrix (8857.62520s) stopped
T02 >> 1463173688.18799806 Construct density (825.09715s) started
T02 << 1463173689.51415110 Construct density (826.42331s) stopped
T02 >> 1463173689.53032303 Symmetrize density (0.05096s) started
T02 << 1463173689.53037810 Symmetrize density (0.05101s) stopped
T02 << 1463173689.53265500 Pseudo density (9696.57735s) stopped
T02 >> 1463173689.53271103 Atomic density matrices (1784.77515s) started
T02 << 1463173692.37371802 Atomic density matrices (1787.61616s) stopped
T02 >> 1463173692.37377000 Multipole moments (8.69828s) started
T02 << 1463173692.39159799 Multipole moments (8.71611s) stopped
T02 >> 1463173692.39162493 Normalize (3.94447s) started
T02 << 1463173692.39799094 Normalize (3.95084s) stopped
T02 >> 1463173692.39803290 Mix (241.48592s) started
T02 << 1463173692.85700798 Mix (241.94489s) stopped
T02 << 1463173692.85705400 Density (11738.85853s) stopped
T02 >> 1463173692.85707688 Hamiltonian (33141.25485s) started
T02 >> 1463173692.85709095 vbar (14.92315s) started
T02 << 1463173692.87405396 vbar (14.94011s) stopped
T02 >> 1463173692.87414908 XC 3D grid (17149.81148s) started
T02 >> 1463173693.36425090 van der Waals (16593.60123s) started
T02 >> 1463173693.47076201 semilocal (3336.62151s) started
T02 << 1463173698.83623004 semilocal (3341.98698s) stopped
T02 >> 1463173698.91202497 redistribute (1692.72939s) started
T02 << 1463173699.93476295 redistribute (1693.75213s) stopped
T02 >> 1463173699.93488407 libvdwxc nonlocal (11455.02991s) started
T02 << 1463173717.97330999 libvdwxc nonlocal (11473.06834s) stopped
T02 >> 1463173717.97338700 redistribute (1693.75216s) started
T02 << 1463173720.06414008 redistribute (1695.84291s) stopped
T02 << 1463173720.06568599 van der Waals (16620.30267s) stopped
T02 << 1463173720.48396707 XC 3D grid (17177.42129s) stopped
T02 >> 1463173720.48401189 Poisson (3028.15749s) started
T02 << 1463173724.89580798 Poisson (3032.56928s) stopped
T02 >> 1463173724.89588809 Hartree integrate/restrict (235.95936s) started
T02 << 1463173724.93273807 Hartree integrate/restrict (235.99621s) stopped
T02 >> 1463173724.93288994 Hartree integrate/restrict (235.99632s) started
T02 << 1463173725.33362508 Hartree integrate/restrict (236.39706s) stopped
T02 >> 1463173725.33369899 Atomic (6803.56690s) started
T02 >> 1463173725.33654308 XC Correction (0.02318s) started
T02 << 1463173725.33656812 XC Correction (0.02321s) stopped
T02 << 1463173738.48673201 Atomic (6816.71994s) stopped
T02 >> 1463173738.48686504 Communicate (5908.65082s) started
T02 << 1463173753.38618398 Communicate (5923.55014s) stopped
T02 << 1463173753.38621998 Hamiltonian (33201.78399s) stopped
T02 >> 1463173753.38624597 LCAO eigensolver (52848.66505s) started
T02 >> 1463173753.38625908 Potential matrix (1099.69265s) started
T02 << 1463173754.80467606 Potential matrix (1101.11107s) stopped
T02 >> 1463173754.80474591 DistributedAtomicCorrection (613.43566s) started
T02 << 1463173755.60159302 DistributedAtomicCorrection (614.23250s) stopped
T02 >> 1463173755.60170507 Distribute overlap matrix (5594.72248s) started
T02 >> 1463173755.60172892 blocked summation (4576.77661s) started
T02 << 1463173763.15016198 blocked summation (4584.32504s) stopped
T02 >> 1463173763.16048598 Scalapack redistribute (1010.55991s) started
T02 << 1463173763.44397807 Scalapack redistribute (1010.84340s) stopped
T02 << 1463173763.44406700 Distribute overlap matrix (5602.56484s) stopped
T02 >> 1463173763.44876695 Blacs Orbital Layouts (43383.29992s) started
T02 >> 1463173763.45653105 General diagonalize (43145.95983s) started
T02 << 1463173819.17828894 General diagonalize (43201.68159s) stopped
T02 >> 1463173819.17833400 Redistribute coefs (3.80041s) started
T02 << 1463173819.18297005 Redistribute coefs (3.80505s) stopped
T02 >> 1463173819.18303108 Send coefs to domains (226.95214s) started
T02 << 1463173819.31870890 Send coefs to domains (227.08782s) stopped
T02 << 1463173819.31894708 Blacs Orbital Layouts (43439.17010s) stopped
T02 >> 1463173819.31899405 Calculate projections (2153.78098s) started
T02 << 1463173822.15258789 Calculate projections (2156.61458s) stopped
T02 << 1463173822.15294194 LCAO eigensolver (52917.43174s) stopped
T02 >> 1463173823.22277403 Density (11738.85854s) started
T02 >> 1463173823.22278905 Pseudo density (9696.57740s) started
T02 >> 1463173823.22518110 Calculate density matrix (8857.62523s) started
T02 << 1463173837.55720711 Calculate density matrix (8871.95726s) stopped
T02 >> 1463173837.55726504 Construct density (826.42335s) started
T02 << 1463173838.88721704 Construct density (827.75331s) stopped
T02 >> 1463173838.90424109 Symmetrize density (0.05103s) started
T02 << 1463173838.90429592 Symmetrize density (0.05109s) stopped
T02 << 1463173838.90658212 Pseudo density (9712.26119s) stopped
T02 >> 1463173838.90666890 Atomic density matrices (1787.61618s) started
T02 << 1463173841.82601810 Atomic density matrices (1790.53553s) stopped
T02 >> 1463173841.82607007 Multipole moments (8.71613s) started
T02 << 1463173841.84361196 Multipole moments (8.73367s) stopped
T02 >> 1463173841.84363890 Normalize (3.95086s) started
T02 << 1463173841.85087490 Normalize (3.95810s) stopped
T02 >> 1463173841.85092402 Mix (241.94494s) started
T02 << 1463173842.30495310 Mix (242.39897s) stopped
T02 << 1463173842.30500889 Density (11757.94078s) stopped
T02 >> 1463173842.30503607 Hamiltonian (33201.78401s) started
T02 >> 1463173842.30505109 vbar (14.94016s) started
T02 << 1463173842.32688498 vbar (14.96200s) stopped
T02 >> 1463173842.32705402 XC 3D grid (17177.42133s) started
T02 >> 1463173842.78887010 van der Waals (16620.30271s) started
T02 >> 1463173842.89689398 semilocal (3341.98711s) started
T02 << 1463173848.27427101 semilocal (3347.36449s) stopped
T02 >> 1463173848.34524894 redistribute (1695.84297s) started
T02 << 1463173849.35465193 redistribute (1696.85237s) stopped
T02 >> 1463173849.35477495 libvdwxc nonlocal (11473.06839s) started
T02 << 1463173867.68244791 libvdwxc nonlocal (11491.39606s) stopped
T02 >> 1463173867.68251896 redistribute (1696.85241s) started
T02 << 1463173869.58052397 redistribute (1698.75041s) stopped
T02 << 1463173869.58197808 van der Waals (16647.09582s) stopped
T02 << 1463173870.00100088 XC 3D grid (17205.09528s) stopped
T02 >> 1463173870.00104308 Poisson (3032.56934s) started
T02 << 1463173874.37213111 Poisson (3036.94043s) stopped
T02 >> 1463173874.37221193 Hartree integrate/restrict (236.39709s) started
T02 << 1463173874.41005802 Hartree integrate/restrict (236.43493s) stopped
T02 >> 1463173874.41013408 Hartree integrate/restrict (236.43498s) started
T02 << 1463173874.76501989 Hartree integrate/restrict (236.78987s) stopped
T02 >> 1463173874.76510191 Atomic (6816.71996s) started
T02 >> 1463173874.76811099 XC Correction (0.02322s) started
T02 << 1463173874.76813507 XC Correction (0.02325s) stopped
T02 << 1463173887.47812605 Atomic (6829.43299s) stopped
T02 >> 1463173887.47825193 Communicate (5923.55017s) started
T02 << 1463173902.63168502 Communicate (5938.70360s) stopped
T02 << 1463173902.63172197 Hamiltonian (33262.11069s) stopped
T02 >> 1463173902.63174510 LCAO eigensolver (52917.43176s) started
T02 >> 1463173902.63175797 Potential matrix (1101.11111s) started
T02 << 1463173904.04886508 Potential matrix (1102.52821s) stopped
T02 >> 1463173904.04894900 DistributedAtomicCorrection (614.23254s) started
T02 << 1463173904.83276296 DistributedAtomicCorrection (615.01636s) stopped
T02 >> 1463173904.83286810 Distribute overlap matrix (5602.56485s) started
T02 >> 1463173904.83289194 blocked summation (4584.32507s) started
T02 << 1463173912.34201002 blocked summation (4591.83419s) stopped
T02 >> 1463173912.35150695 Scalapack redistribute (1010.84346s) started
T02 << 1463173912.64977193 Scalapack redistribute (1011.14172s) stopped
T02 << 1463173912.64985991 Distribute overlap matrix (5610.38184s) stopped
T02 >> 1463173912.65427899 Blacs Orbital Layouts (43439.17012s) started
T02 >> 1463173912.66205096 General diagonalize (43201.68163s) started
T02 << 1463173968.49930501 General diagonalize (43257.51888s) stopped
T02 >> 1463173968.49934793 Redistribute coefs (3.80510s) started
T02 << 1463173968.50407505 Redistribute coefs (3.80982s) stopped
T02 >> 1463173968.50413704 Send coefs to domains (227.08785s) started
T02 << 1463173968.68744493 Send coefs to domains (227.27116s) stopped
T02 << 1463173968.68763399 Blacs Orbital Layouts (43495.20347s) stopped
T02 >> 1463173968.68767405 Calculate projections (2156.61462s) started
T02 << 1463173971.52050209 Calculate projections (2159.44745s) stopped
T02 << 1463173971.52084494 LCAO eigensolver (52986.32086s) stopped
T02 << 1463173972.59518409 SCF-cycle (98936.94464s) stopped
T02 >> 1463173977.19958091 Force calculation (12883.32781s) started
T02 >> 1463173977.19961596 LCAO forces (10373.10016s) started
T02 >> 1463173977.19995403 Initial (0.00336s) started
T02 << 1463173977.19996500 Initial (0.00337s) stopped
T02 >> 1463173977.20744610 Get density matrix (5529.52827s) started
T02 << 1463173987.48725510 Get density matrix (5539.80808s) stopped
T02 >> 1463173987.48729992 Potential (1436.67691s) started
T02 << 1463173997.08023095 Potential (1446.26984s) stopped
T02 >> 1463173997.08029008 Get density matrix (5539.80811s) started
T02 << 1463174025.14356303 Get density matrix (5567.87138s) stopped
T02 >> 1463174025.14361811 Prepare TCI loop (422.28329s) started
T02 >> 1463174025.14408302 Get neighbors (323.46104s) started
T02 << 1463174027.25773597 Get neighbors (325.57469s) stopped
T02 >> 1463174027.25855303 broadcast dH (98.64731s) started
T02 << 1463174028.41416097 broadcast dH (99.80292s) stopped
T02 << 1463174028.41420293 Prepare TCI loop (425.55387s) stopped
T02 >> 1463174028.41422200 Not so complicated loop (957.27625s) started
T02 << 1463174034.73548889 Not so complicated loop (963.59752s) stopped
T02 >> 1463174034.85992789 Complicated loop (2004.31913s) started
T02 << 1463174048.34534597 Complicated loop (2017.80455s) stopped
T02 >> 1463174048.36227489 Wait for sum (0.01624s) started
T02 << 1463174048.36236596 Wait for sum (0.01634s) stopped
T02 << 1463174048.36238194 LCAO forces (10444.26293s) stopped
T02 << 1463174066.99977303 Force calculation (12973.12800s) stopped
T02 >> 1463174067.01811695 Initialization (22296.54581s) started
T02 << 1463174067.01829195 Initialization (22296.54599s) stopped
T02 >> 1463174067.01854801 Initialization (22296.54600s) started
T02 << 1463174067.01869106 Initialization (22296.54615s) stopped
T02 >> 1463174067.01882291 Initialization (22296.54616s) started
T02 << 1463174067.01895690 Initialization (22296.54629s) stopped
T02 >> 1463174087.29400206 Initialization (22296.54631s) started
T02 >> 1463174087.45562696 Basic WFS set positions (22.57701s) started
T02 >> 1463174087.45565104 Redistribute (0.05550s) started
T02 << 1463174087.45578098 Redistribute (0.05563s) stopped
T02 << 1463174087.63920999 Basic WFS set positions (22.76060s) stopped
T02 >> 1463174087.63926196 Basis functions set positions (344.33673s) started
T02 << 1463174090.13883996 Basis functions set positions (346.83630s) stopped
T02 >> 1463174090.14387488 TCI: Calculate S, T, P (3254.39572s) started
T02 << 1463174114.79807901 TCI: Calculate S, T, P (3279.04993s) stopped
T02 >> 1463174114.79819107 blocked summation (6585.50016s) started
T02 << 1463174169.96920609 blocked summation (6640.67118s) stopped
T02 >> 1463174169.97865009 Scalapack redistribute (776.99258s) started
T02 << 1463174176.23740506 Scalapack redistribute (783.25134s) stopped
T02 >> 1463174176.23860407 blocked summation (6640.67121s) started
T02 << 1463174177.12096691 blocked summation (6641.55358s) stopped
T02 >> 1463174177.13008499 Scalapack redistribute (783.25140s) started
T02 << 1463174177.58952188 Scalapack redistribute (783.71083s) stopped
T02 >> 1463174177.59172511 Redistribute (0.22309s) started
T02 << 1463174177.59251189 Redistribute (0.22387s) stopped
T02 >> 1463174179.54177499 Redistribute (0.22389s) started
T02 << 1463174179.54234791 Redistribute (0.22446s) stopped
T02 >> 1463174179.55499291 LCAO WFS Initialize (11010.39726s) started
T02 >> 1463174179.55506396 Density initialize from wavefunctions (2148.87661s) started
T02 >> 1463174179.56277490 Calculate density matrix (1473.79843s) started
T02 << 1463174189.45866990 Calculate density matrix (1483.69432s) stopped
T02 >> 1463174189.45872211 Construct density (197.46807s) started
T02 << 1463174190.78126597 Construct density (198.79061s) stopped
T02 >> 1463174190.79617190 Symmetrize density (0.01203s) started
T02 << 1463174190.79622602 Symmetrize density (0.01209s) stopped
T02 << 1463174194.07786989 Density initialize from wavefunctions (2163.39942s) stopped
T02 >> 1463174194.07841611 Hamiltonian (8860.49193s) started
T02 >> 1463174194.07843804 vbar (3.59666s) started
T02 << 1463174194.10001397 vbar (3.61824s) stopped
T02 >> 1463174194.10014009 XC 3D grid (4138.06259s) started
T02 >> 1463174194.49713492 van der Waals (4003.51726s) started
T02 >> 1463174194.60739994 semilocal (812.78993s) started
T02 << 1463174200.09748912 semilocal (818.28002s) stopped
T02 >> 1463174200.16733098 redistribute (398.62408s) started
T02 << 1463174201.06035995 redistribute (399.51711s) stopped
T02 >> 1463174201.06041193 libvdwxc nonlocal (2765.78801s) started
T02 << 1463174219.76125097 libvdwxc nonlocal (2784.48885s) stopped
T02 >> 1463174219.76130199 redistribute (399.51715s) started
T02 << 1463174221.35563302 redistribute (401.11148s) stopped
T02 << 1463174221.35661101 van der Waals (4030.37674s) stopped
T02 << 1463174221.77669501 XC 3D grid (4165.73915s) stopped
T02 >> 1463174221.77677202 Poisson (1491.09236s) started
T02 << 1463174231.27758503 Poisson (1500.59317s) stopped
T02 >> 1463174231.27769089 Hartree integrate/restrict (57.26127s) started
T02 << 1463174231.31998110 Hartree integrate/restrict (57.30356s) stopped
T02 >> 1463174231.32002997 Hartree integrate/restrict (57.30359s) started
T02 << 1463174231.65372705 Hartree integrate/restrict (57.63728s) stopped
T02 >> 1463174231.65382600 Atomic (1714.69149s) started
T02 >> 1463174231.65884709 XC Correction (0.00589s) started
T02 << 1463174231.65887594 XC Correction (0.00592s) stopped
T02 << 1463174245.01537991 Atomic (1728.05304s) stopped
T02 >> 1463174245.01564693 Communicate (1455.70663s) started
T02 << 1463174259.93455005 Communicate (1470.62553s) stopped
T02 << 1463174259.93458509 Hamiltonian (8926.34810s) stopped
T02 << 1463174259.93459797 LCAO WFS Initialize (11090.77687s) stopped
T02 << 1463174259.94773889 Initialization (22469.20005s) stopped
T02 >> 1463174259.97781491 SCF-cycle (98936.94466s) started
T02 >> 1463174259.97788191 LCAO eigensolver (52986.32088s) started
T02 >> 1463174259.97789598 Potential matrix (1102.52826s) started
T02 << 1463174261.39908409 Potential matrix (1103.94945s) stopped
T02 >> 1463174261.39918399 DistributedAtomicCorrection (615.01639s) started
T02 << 1463174262.18382096 DistributedAtomicCorrection (615.80103s) stopped
T02 >> 1463174262.18395805 Distribute overlap matrix (5610.38186s) started
T02 >> 1463174262.18398404 blocked summation (4591.83422s) started
T02 << 1463174270.04803801 blocked summation (4599.69827s) stopped
T02 >> 1463174270.05769706 Scalapack redistribute (1011.14177s) started
T02 << 1463174270.34030294 Scalapack redistribute (1011.42438s) stopped
T02 << 1463174270.34040403 Distribute overlap matrix (5618.53830s) stopped
T02 >> 1463174270.34510708 Blacs Orbital Layouts (43495.20349s) started
T02 >> 1463174270.35349393 General diagonalize (43257.51891s) started
T02 << 1463174327.05753493 General diagonalize (43314.22296s) stopped
T02 >> 1463174327.05758095 Redistribute coefs (3.80987s) started
T02 << 1463174327.06277704 Redistribute coefs (3.81507s) stopped
T02 >> 1463174327.06281805 Send coefs to domains (227.27120s) started
T02 << 1463174327.21556211 Send coefs to domains (227.42394s) stopped
T02 << 1463174327.21612501 Blacs Orbital Layouts (43552.07451s) stopped
T02 >> 1463174327.21615696 Calculate projections (2159.44750s) started
T02 << 1463174330.03251696 Calculate projections (2162.26386s) stopped
T02 << 1463174330.03293300 LCAO eigensolver (53056.37593s) stopped
T02 >> 1463174331.20932293 Density (11757.94079s) started
T02 >> 1463174331.20933795 Pseudo density (9712.26126s) started
T02 >> 1463174331.21120906 Calculate density matrix (8871.95730s) started
T02 << 1463174345.52812409 Calculate density matrix (8886.27421s) stopped
T02 >> 1463174345.52822995 Construct density (827.75336s) started
T02 << 1463174346.84493494 Construct density (829.07006s) stopped
T02 >> 1463174346.85911798 Symmetrize density (0.05110s) started
T02 << 1463174346.85917306 Symmetrize density (0.05116s) stopped
T02 << 1463174346.86112809 Pseudo density (9727.91305s) stopped
T02 >> 1463174346.86118293 Atomic density matrices (1790.53556s) started
T02 << 1463174349.76024103 Atomic density matrices (1793.43462s) stopped
T02 >> 1463174349.76029301 Multipole moments (8.73369s) started
T02 << 1463174349.77744007 Multipole moments (8.75084s) stopped
T02 >> 1463174349.77746391 Normalize (3.95814s) started
T02 << 1463174349.78324604 Normalize (3.96392s) stopped
T02 >> 1463174349.78334808 Mix (242.39902s) started
T02 << 1463174350.12319303 Mix (242.73887s) stopped
T02 << 1463174350.12325501 Density (11776.85472s) stopped
T02 >> 1463174350.12328291 Hamiltonian (33262.11070s) started
T02 >> 1463174350.12329698 vbar (14.96209s) started
T02 << 1463174350.14701390 vbar (14.98581s) stopped
T02 >> 1463174350.14713001 XC 3D grid (17205.09531s) started
T02 >> 1463174350.65017295 van der Waals (16647.09588s) started
T02 >> 1463174350.75509501 semilocal (3347.36454s) started
T02 << 1463174356.08964491 semilocal (3352.69909s) stopped
T02 >> 1463174356.15943408 redistribute (1698.75047s) started
T02 << 1463174357.18822503 redistribute (1699.77926s) stopped
T02 >> 1463174357.18834901 libvdwxc nonlocal (11491.39611s) started
T02 << 1463174375.71834707 libvdwxc nonlocal (11509.92611s) stopped
T02 >> 1463174375.71842504 redistribute (1699.77930s) started
T02 << 1463174377.60643291 redistribute (1701.66730s) stopped
T02 << 1463174377.60756207 van der Waals (16674.05327s) stopped
T02 << 1463174378.03088689 XC 3D grid (17232.97906s) stopped
T02 >> 1463174378.03093195 Poisson (3036.94049s) started
T02 << 1463174382.41049409 Poisson (3041.32005s) stopped
T02 >> 1463174382.41058397 Hartree integrate/restrict (236.78990s) started
T02 << 1463174382.45228505 Hartree integrate/restrict (236.83160s) stopped
T02 >> 1463174382.45233607 Hartree integrate/restrict (236.83164s) started
T02 << 1463174382.80229592 Hartree integrate/restrict (237.18160s) stopped
T02 >> 1463174382.80238795 Atomic (6829.43301s) started
T02 >> 1463174382.80591512 XC Correction (0.02326s) started
T02 << 1463174382.80594206 XC Correction (0.02329s) stopped
T02 << 1463174396.17605400 Atomic (6842.80668s) stopped
T02 >> 1463174396.17622805 Communicate (5938.70363s) started
T02 << 1463174411.07486796 Communicate (5953.60227s) stopped
T02 << 1463174411.07490993 Hamiltonian (33323.06233s) stopped
T02 >> 1463174411.07493711 LCAO eigensolver (53056.37595s) started
T02 >> 1463174411.07495093 Potential matrix (1103.94950s) started
T02 << 1463174412.50318599 Potential matrix (1105.37774s) stopped
T02 >> 1463174412.50327396 DistributedAtomicCorrection (615.80107s) started
T02 << 1463174413.30464101 DistributedAtomicCorrection (616.60244s) stopped
T02 >> 1463174413.30478311 Distribute overlap matrix (5618.53832s) started
T02 >> 1463174413.30481005 blocked summation (4599.69831s) started
T02 << 1463174421.11878991 blocked summation (4607.51229s) stopped
T02 >> 1463174421.12830210 Scalapack redistribute (1011.42445s) started
T02 << 1463174421.41755795 Scalapack redistribute (1011.71371s) stopped
T02 << 1463174421.41768193 Distribute overlap matrix (5626.65121s) stopped
T02 >> 1463174421.42236400 Blacs Orbital Layouts (43552.07453s) started
T02 >> 1463174421.43046904 General diagonalize (43314.22299s) started
T02 << 1463174478.77319288 General diagonalize (43371.56571s) stopped
T02 >> 1463174478.77324104 Redistribute coefs (3.81510s) started
T02 << 1463174478.77822495 Redistribute coefs (3.82008s) stopped
T02 >> 1463174478.77826405 Send coefs to domains (227.42401s) started
T02 << 1463174479.14992499 Send coefs to domains (227.79567s) stopped
T02 << 1463174479.15042400 Blacs Orbital Layouts (43609.80259s) stopped
T02 >> 1463174479.15046096 Calculate projections (2162.26391s) started
T02 << 1463174481.97328401 Calculate projections (2165.08673s) stopped
T02 << 1463174481.97350097 LCAO eigensolver (53127.27451s) stopped
T02 >> 1463174483.11597490 Density (11776.85474s) started
T02 >> 1463174483.11598992 Pseudo density (9727.91310s) started
T02 >> 1463174483.11766791 Calculate density matrix (8886.27429s) started
T02 << 1463174497.46268201 Calculate density matrix (8900.61930s) stopped
T02 >> 1463174497.46273589 Construct density (829.07012s) started
T02 << 1463174498.78078294 Construct density (830.38816s) stopped
T02 >> 1463174498.79492092 Symmetrize density (0.05118s) started
T02 << 1463174498.79497600 Symmetrize density (0.05123s) stopped
T02 << 1463174498.79693389 Pseudo density (9743.59404s) stopped
T02 >> 1463174498.79701495 Atomic density matrices (1793.43464s) started
T02 << 1463174501.65758896 Atomic density matrices (1796.29522s) stopped
T02 >> 1463174501.65764403 Multipole moments (8.75085s) started
T02 << 1463174501.67478108 Multipole moments (8.76799s) stopped
T02 >> 1463174501.67480493 Normalize (3.96400s) started
T02 << 1463174501.68060708 Normalize (3.96980s) stopped
T02 >> 1463174501.68068099 Mix (242.73893s) started
T02 << 1463174502.04437900 Mix (243.10262s) stopped
T02 << 1463174502.04443407 Density (11795.78320s) stopped
T02 >> 1463174502.04446006 Hamiltonian (33323.06235s) started
T02 >> 1463174502.04447389 vbar (14.98588s) started
T02 << 1463174502.06554604 vbar (15.00695s) stopped
T02 >> 1463174502.06568003 XC 3D grid (17232.97910s) started
T02 >> 1463174502.52827501 van der Waals (16674.05330s) started
T02 >> 1463174502.63606000 semilocal (3352.69915s) started
T02 << 1463174508.02653289 semilocal (3358.08962s) stopped
T02 >> 1463174508.09624004 redistribute (1701.66736s) started
T02 << 1463174509.08706689 redistribute (1702.65819s) stopped
T02 >> 1463174509.08718991 libvdwxc nonlocal (11509.92617s) started
T02 << 1463174527.43366599 libvdwxc nonlocal (11528.27264s) stopped
T02 >> 1463174527.43373704 redistribute (1702.65822s) started
T02 << 1463174529.24230289 redistribute (1704.46678s) stopped
T02 << 1463174529.24354792 van der Waals (16700.76858s) stopped
T02 << 1463174529.66384292 XC 3D grid (17260.57726s) stopped
T02 >> 1463174529.66388512 Poisson (3041.32012s) started
T02 << 1463174535.47596693 Poisson (3047.13220s) stopped
T02 >> 1463174535.47604990 Hartree integrate/restrict (237.18164s) started
T02 << 1463174535.51149106 Hartree integrate/restrict (237.21708s) stopped
T02 >> 1463174535.51155996 Hartree integrate/restrict (237.21712s) started
T02 << 1463174535.86212707 Hartree integrate/restrict (237.56769s) stopped
T02 >> 1463174535.86223412 Atomic (6842.80670s) started
T02 >> 1463174535.86572790 XC Correction (0.02330s) started
T02 << 1463174535.86574888 XC Correction (0.02332s) stopped
T02 << 1463174549.19840908 Atomic (6856.14288s) stopped
T02 >> 1463174549.19853997 Communicate (5953.60229s) started
T02 << 1463174563.90622711 Communicate (5968.30998s) stopped
T02 << 1463174563.90626502 Hamiltonian (33384.92415s) stopped
T02 >> 1463174563.90629101 LCAO eigensolver (53127.27453s) started
T02 >> 1463174563.90630388 Potential matrix (1105.37779s) started
T02 << 1463174565.33177590 Potential matrix (1106.80326s) stopped
T02 >> 1463174565.33186102 DistributedAtomicCorrection (616.60248s) started
T02 << 1463174566.12338710 DistributedAtomicCorrection (617.39401s) stopped
T02 >> 1463174566.12350011 Distribute overlap matrix (5626.65123s) started
T02 >> 1463174566.12352395 blocked summation (4607.51233s) started
T02 << 1463174574.03602004 blocked summation (4615.42482s) stopped
T02 >> 1463174574.04529810 Scalapack redistribute (1011.71378s) started
T02 << 1463174574.32681394 Scalapack redistribute (1011.99530s) stopped
T02 << 1463174574.32690501 Distribute overlap matrix (5634.85463s) stopped
T02 >> 1463174574.33128810 Blacs Orbital Layouts (43609.80261s) started
T02 >> 1463174574.33954310 General diagonalize (43371.56575s) started
T02 << 1463174631.66238594 General diagonalize (43428.88859s) stopped
T02 >> 1463174631.66243291 Redistribute coefs (3.82011s) started
T02 << 1463174631.66714907 Redistribute coefs (3.82483s) stopped
T02 >> 1463174631.66720891 Send coefs to domains (227.79571s) started
T02 << 1463174632.01913691 Send coefs to domains (228.14764s) stopped
T02 << 1463174632.01962996 Blacs Orbital Layouts (43667.49095s) stopped
T02 >> 1463174632.01966810 Calculate projections (2165.08678s) started
T02 << 1463174634.83908296 Calculate projections (2167.90620s) stopped
T02 << 1463174634.83926797 LCAO eigensolver (53198.20751s) stopped
T02 >> 1463174635.98358893 Density (11795.78321s) started
T02 >> 1463174635.98360395 Pseudo density (9743.59411s) started
T02 >> 1463174635.98552704 Calculate density matrix (8900.61934s) started
T02 << 1463174650.24478197 Calculate density matrix (8914.87860s) stopped
T02 >> 1463174650.24483490 Construct density (830.38821s) started
T02 << 1463174651.56169391 Construct density (831.70507s) stopped
T02 >> 1463174651.57588005 Symmetrize density (0.05125s) started
T02 << 1463174651.57593489 Symmetrize density (0.05130s) stopped
T02 << 1463174651.57789207 Pseudo density (9759.18840s) stopped
T02 >> 1463174651.57794690 Atomic density matrices (1796.29524s) started
T02 << 1463174654.52889395 Atomic density matrices (1799.24619s) stopped
T02 >> 1463174654.52894497 Multipole moments (8.76801s) started
T02 << 1463174654.54604912 Multipole moments (8.78511s) stopped
T02 >> 1463174654.54607201 Normalize (3.96986s) started
T02 << 1463174654.55188394 Normalize (3.97567s) stopped
T02 >> 1463174654.55194807 Mix (243.10268s) started
T02 << 1463174654.95247006 Mix (243.50320s) stopped
T02 << 1463174654.95250010 Density (11814.75212s) stopped
T02 >> 1463174654.95252204 Hamiltonian (33384.92416s) started
T02 >> 1463174654.95253611 vbar (15.00703s) started
T02 << 1463174654.97360802 vbar (15.02810s) stopped
T02 >> 1463174654.97374701 XC 3D grid (17260.57730s) started
T02 >> 1463174655.43118191 van der Waals (16700.76861s) started
T02 >> 1463174655.54010510 semilocal (3358.08972s) started
T02 << 1463174660.92472696 semilocal (3363.47435s) stopped
T02 >> 1463174660.99499893 redistribute (1704.46684s) started
T02 << 1463174662.02944493 redistribute (1705.50129s) stopped
T02 >> 1463174662.02956891 libvdwxc nonlocal (11528.27269s) started
T02 << 1463174680.25691295 libvdwxc nonlocal (11546.50004s) stopped
T02 >> 1463174680.25697994 redistribute (1705.50132s) started
T02 << 1463174682.19336510 redistribute (1707.43770s) stopped
T02 << 1463174682.19460011 van der Waals (16727.53202s) stopped
T02 << 1463174682.61851907 XC 3D grid (17288.22207s) stopped
T02 >> 1463174682.61856103 Poisson (3047.13226s) started
T02 << 1463174687.09024811 Poisson (3051.60395s) stopped
T02 >> 1463174687.09031701 Hartree integrate/restrict (237.56774s) started
T02 << 1463174687.13965893 Hartree integrate/restrict (237.61709s) stopped
T02 >> 1463174687.13971806 Hartree integrate/restrict (237.61712s) started
T02 << 1463174687.46443295 Hartree integrate/restrict (237.94184s) stopped
T02 >> 1463174687.46451902 Atomic (6856.14290s) started
T02 >> 1463174687.46811509 XC Correction (0.02333s) started
T02 << 1463174687.46814489 XC Correction (0.02336s) stopped
T02 << 1463174700.83641195 Atomic (6869.51479s) stopped
T02 >> 1463174700.83656406 Communicate (5968.31001s) started
T02 << 1463174715.60547805 Communicate (5983.07892s) stopped
T02 << 1463174715.60551906 Hamiltonian (33445.57716s) stopped
T02 >> 1463174715.60554600 LCAO eigensolver (53198.20753s) started
T02 >> 1463174715.60556006 Potential matrix (1106.80331s) started
T02 << 1463174717.02773905 Potential matrix (1108.22549s) stopped
T02 >> 1463174717.02784109 DistributedAtomicCorrection (617.39405s) started
T02 << 1463174717.81045103 DistributedAtomicCorrection (618.17666s) stopped
T02 >> 1463174717.81058908 Distribute overlap matrix (5634.85465s) started
T02 >> 1463174717.81061411 blocked summation (4615.42486s) started
T02 << 1463174725.69345498 blocked summation (4623.30770s) stopped
T02 >> 1463174725.70321608 Scalapack redistribute (1011.99535s) started
T02 << 1463174725.98192501 Scalapack redistribute (1012.27406s) stopped
T02 << 1463174725.98202491 Distribute overlap matrix (5643.02608s) stopped
T02 >> 1463174725.98653793 Blacs Orbital Layouts (43667.49097s) started
T02 >> 1463174725.99468088 General diagonalize (43428.88863s) started
T02 << 1463174784.15912294 General diagonalize (43487.05307s) stopped
T02 >> 1463174784.15917492 Redistribute coefs (3.82488s) started
T02 << 1463174784.16420507 Redistribute coefs (3.82991s) stopped
T02 >> 1463174784.16425204 Send coefs to domains (228.14767s) started
T02 << 1463174784.25649190 Send coefs to domains (228.23991s) stopped
T02 << 1463174784.25697494 Blacs Orbital Layouts (43725.76141s) stopped
T02 >> 1463174784.25701690 Calculate projections (2167.90625s) started
T02 << 1463174787.07983303 Calculate projections (2170.72906s) stopped
T02 << 1463174787.08020091 LCAO eigensolver (53269.68218s) stopped
T02 >> 1463174788.22332597 Density (11814.75213s) started
T02 >> 1463174788.22334290 Pseudo density (9759.18844s) started
T02 >> 1463174788.22573090 Calculate density matrix (8914.87864s) started
T02 << 1463174802.54831004 Calculate density matrix (8929.20122s) stopped
T02 >> 1463174802.54839802 Construct density (831.70512s) started
T02 << 1463174803.86520004 Construct density (833.02192s) stopped
T02 >> 1463174803.88130307 Symmetrize density (0.05132s) started
T02 << 1463174803.88137388 Symmetrize density (0.05139s) stopped
T02 << 1463174803.88364697 Pseudo density (9774.84875s) stopped
T02 >> 1463174803.88371706 Atomic density matrices (1799.24622s) started
T02 << 1463174806.82487512 Atomic density matrices (1802.18737s) stopped
T02 >> 1463174806.82493091 Multipole moments (8.78513s) started
T02 << 1463174806.84212995 Multipole moments (8.80233s) stopped
T02 >> 1463174806.84215498 Normalize (3.97572s) started
T02 << 1463174806.84838700 Normalize (3.98195s) stopped
T02 >> 1463174806.84843493 Mix (243.50323s) started
T02 << 1463174807.30425310 Mix (243.95905s) stopped
T02 << 1463174807.30430508 Density (11833.83311s) stopped
T02 >> 1463174807.30433393 Hamiltonian (33445.57717s) started
T02 >> 1463174807.30434990 vbar (15.02818s) started
T02 << 1463174807.32625699 vbar (15.05009s) stopped
T02 >> 1463174807.32639599 XC 3D grid (17288.22210s) started
T02 >> 1463174807.83921003 van der Waals (16727.53205s) started
T02 >> 1463174807.94828606 semilocal (3363.47441s) started
T02 << 1463174813.41876006 semilocal (3368.94489s) stopped
T02 >> 1463174813.48718810 redistribute (1707.43776s) started
T02 << 1463174814.41834307 redistribute (1708.36891s) stopped
T02 >> 1463174814.41851711 libvdwxc nonlocal (11546.50009s) started
T02 << 1463174833.28137708 libvdwxc nonlocal (11565.36295s) stopped
T02 >> 1463174833.28145790 redistribute (1708.36895s) started
T02 << 1463174834.84364200 redistribute (1709.93113s) stopped
T02 << 1463174834.84568906 van der Waals (16754.53853s) stopped
T02 << 1463174835.25819111 XC 3D grid (17316.15390s) stopped
T02 >> 1463174835.25824404 Poisson (3051.60400s) started
T02 << 1463174839.69148707 Poisson (3056.03725s) stopped
T02 >> 1463174839.69161510 Hartree integrate/restrict (237.94188s) started
T02 << 1463174839.73713112 Hartree integrate/restrict (237.98739s) stopped
T02 >> 1463174839.73720098 Hartree integrate/restrict (237.98743s) started
T02 << 1463174840.07417297 Hartree integrate/restrict (238.32441s) stopped
T02 >> 1463174840.07430291 Atomic (6869.51482s) started
T02 >> 1463174840.07831907 XC Correction (0.02338s) started
T02 << 1463174840.07834697 XC Correction (0.02341s) stopped
T02 << 1463174853.34749103 Atomic (6882.78801s) stopped
T02 >> 1463174853.34764910 Communicate (5983.07895s) started
T02 << 1463174868.17097211 Communicate (5997.90227s) stopped
T02 << 1463174868.17101789 Hamiltonian (33506.44386s) stopped
T02 >> 1463174868.17104602 LCAO eigensolver (53269.68220s) started
T02 >> 1463174868.17106104 Potential matrix (1108.22555s) started
T02 << 1463174869.58539391 Potential matrix (1109.63988s) stopped
T02 >> 1463174869.58549595 DistributedAtomicCorrection (618.17670s) started
T02 << 1463174870.39458895 DistributedAtomicCorrection (618.98579s) stopped
T02 >> 1463174870.39474297 Distribute overlap matrix (5643.02610s) started
T02 >> 1463174870.39476895 blocked summation (4623.30774s) started
T02 << 1463174878.20936298 blocked summation (4631.12233s) stopped
T02 >> 1463174878.21924496 Scalapack redistribute (1012.27412s) started
T02 << 1463174878.50728011 Scalapack redistribute (1012.56215s) stopped
T02 << 1463174878.50740695 Distribute overlap matrix (5651.13876s) stopped
T02 >> 1463174878.51220012 Blacs Orbital Layouts (43725.76143s) started
T02 >> 1463174878.52047300 General diagonalize (43487.05311s) started
T02 << 1463174935.64353704 General diagonalize (43544.17618s) stopped
T02 >> 1463174935.64358592 Redistribute coefs (3.82994s) started
T02 << 1463174935.64871311 Redistribute coefs (3.83507s) stopped
T02 >> 1463174935.64875102 Send coefs to domains (228.23999s) started
T02 << 1463174935.79771495 Send coefs to domains (228.38895s) stopped
T02 << 1463174935.79818201 Blacs Orbital Layouts (43783.04741s) stopped
T02 >> 1463174935.79821897 Calculate projections (2170.72915s) started
T02 << 1463174938.62162495 Calculate projections (2173.55256s) stopped
T02 << 1463174938.62201190 LCAO eigensolver (53340.13317s) stopped
T02 << 1463174939.76234889 SCF-cycle (99616.72919s) stopped
T02 >> 1463174944.52263904 Force calculation (12973.12802s) started
T02 >> 1463174944.52267289 LCAO forces (10444.26294s) started
T02 >> 1463174944.52300596 Initial (0.00338s) started
T02 << 1463174944.52301693 Initial (0.00339s) stopped
T02 >> 1463174944.53067303 Get density matrix (5567.87142s) started
T02 << 1463174953.75093198 Get density matrix (5577.09167s) stopped
T02 >> 1463174953.75097489 Potential (1446.26988s) started
T02 << 1463174963.30975890 Potential (1455.82867s) stopped
T02 >> 1463174963.30981398 Get density matrix (5577.09171s) started
T02 << 1463174992.62523293 Get density matrix (5606.40713s) stopped
T02 >> 1463174992.62529993 Prepare TCI loop (425.55388s) started
T02 >> 1463174992.62579799 Get neighbors (325.57474s) started
T02 << 1463174994.73969889 Get neighbors (327.68864s) stopped
T02 >> 1463174994.74044490 broadcast dH (99.80294s) started
T02 << 1463174996.10836792 broadcast dH (101.17086s) stopped
T02 << 1463174996.10841107 Prepare TCI loop (429.03699s) stopped
T02 >> 1463174996.10842991 Not so complicated loop (963.59755s) started
T02 << 1463175002.45263100 Not so complicated loop (969.94175s) stopped
T02 >> 1463175002.58360696 Complicated loop (2017.80458s) started
T02 << 1463175016.08056498 Complicated loop (2031.30154s) stopped
T02 >> 1463175016.09168506 Wait for sum (0.01635s) started
T02 << 1463175016.09177494 Wait for sum (0.01644s) stopped
T02 << 1463175016.09178901 LCAO forces (10515.83205s) stopped
T02 << 1463175033.26543093 Force calculation (13061.87082s) stopped
T02 >> 1463175033.28439212 Initialization (22469.20007s) started
T02 << 1463175033.28457594 Initialization (22469.20026s) stopped
T02 >> 1463175033.28482199 Initialization (22469.20027s) started
T02 << 1463175033.28496003 Initialization (22469.20041s) stopped
T02 >> 1463175033.28509593 Initialization (22469.20042s) started
T02 << 1463175033.28523111 Initialization (22469.20056s) stopped
T02 >> 1463175053.61713910 Initialization (22469.20058s) started
T02 >> 1463175053.70027304 Basic WFS set positions (22.76063s) started
T02 >> 1463175053.70029807 Redistribute (0.05565s) started
T02 << 1463175053.70226002 Redistribute (0.05761s) stopped
T02 << 1463175053.88526511 Basic WFS set positions (22.94562s) stopped
T02 >> 1463175053.88531089 Basis functions set positions (346.83633s) started
T02 << 1463175056.43478990 Basis functions set positions (349.38581s) stopped
T02 >> 1463175056.43837500 TCI: Calculate S, T, P (3279.04996s) started
T02 << 1463175079.59924698 TCI: Calculate S, T, P (3302.21083s) stopped
T02 >> 1463175079.59936309 blocked summation (6641.55361s) started
T02 << 1463175139.46494102 blocked summation (6701.41918s) stopped
T02 >> 1463175139.47496390 Scalapack redistribute (783.71087s) started
T02 << 1463175139.77941298 Scalapack redistribute (784.01532s) stopped
T02 >> 1463175139.78039694 blocked summation (6701.41922s) started
T02 << 1463175140.74847794 blocked summation (6702.38730s) stopped
T02 >> 1463175140.75784397 Scalapack redistribute (784.01535s) started
T02 << 1463175141.09121990 Scalapack redistribute (784.34873s) stopped
T02 >> 1463175141.09324503 Redistribute (0.22448s) started
T02 << 1463175141.09408689 Redistribute (0.22532s) stopped
T02 >> 1463175143.06896901 Redistribute (0.22534s) started
T02 << 1463175143.06959105 Redistribute (0.22596s) stopped
T02 >> 1463175143.08295298 LCAO WFS Initialize (11090.77688s) started
T02 >> 1463175143.08301711 Density initialize from wavefunctions (2163.39949s) started
T02 >> 1463175143.08855200 Calculate density matrix (1483.69436s) started
T02 << 1463175153.00722098 Calculate density matrix (1493.61303s) stopped
T02 >> 1463175153.00731492 Construct density (198.79066s) started
T02 << 1463175154.32451296 Construct density (200.10786s) stopped
T02 >> 1463175154.33997297 Symmetrize density (0.01210s) started
T02 << 1463175154.34002805 Symmetrize density (0.01216s) stopped
T02 << 1463175157.65285492 Density initialize from wavefunctions (2177.96933s) stopped
T02 >> 1463175157.65316701 Hamiltonian (8926.34811s) started
T02 >> 1463175157.65318394 vbar (3.61831s) started
T02 << 1463175157.67722297 vbar (3.64235s) stopped
T02 >> 1463175157.67739892 XC 3D grid (4165.73921s) started
T02 >> 1463175158.14612007 van der Waals (4030.37677s) started
T02 >> 1463175158.24807596 semilocal (818.28008s) started
T02 << 1463175163.74681091 semilocal (823.77882s) stopped
T02 >> 1463175163.81819105 redistribute (401.11155s) started
T02 << 1463175164.70735192 redistribute (402.00071s) stopped
T02 >> 1463175164.70739388 libvdwxc nonlocal (2784.48889s) started
T02 << 1463175183.07074094 libvdwxc nonlocal (2802.85223s) stopped
T02 >> 1463175183.07080793 redistribute (402.00074s) started
T02 << 1463175185.14457011 redistribute (404.07450s) stopped
T02 << 1463175185.14584994 van der Waals (4057.37650s) stopped
T02 << 1463175185.57528090 XC 3D grid (4193.63710s) stopped
T02 >> 1463175185.57533097 Poisson (1500.59325s) started
T02 << 1463175195.13719702 Poisson (1510.15512s) stopped
T02 >> 1463175195.13732600 Hartree integrate/restrict (57.63733s) started
T02 << 1463175195.17528796 Hartree integrate/restrict (57.67529s) stopped
T02 >> 1463175195.17542100 Hartree integrate/restrict (57.67538s) started
T02 << 1463175195.54975796 Hartree integrate/restrict (58.04972s) stopped
T02 >> 1463175195.54983401 Atomic (1728.05307s) started
T02 >> 1463175195.55336690 XC Correction (0.00593s) started
T02 << 1463175195.55338693 XC Correction (0.00595s) stopped
T02 << 1463175208.57603598 Atomic (1741.07927s) stopped
T02 >> 1463175208.57623196 Communicate (1470.62556s) started
T02 << 1463175224.14694405 Communicate (1486.19627s) stopped
T02 << 1463175224.14698505 Hamiltonian (8992.84193s) stopped
T02 << 1463175224.14699793 LCAO WFS Initialize (11171.84093s) stopped
T02 << 1463175224.15951395 Initialization (22639.74295s) stopped
T02 >> 1463175224.18751788 SCF-cycle (99616.72921s) started
T02 >> 1463175224.18757606 LCAO eigensolver (53340.13318s) started
T02 >> 1463175224.18758893 Potential matrix (1109.63994s) started
T02 << 1463175225.60960507 Potential matrix (1111.06195s) stopped
T02 >> 1463175225.60969710 DistributedAtomicCorrection (618.98584s) started
T02 << 1463175226.42068195 DistributedAtomicCorrection (619.79682s) stopped
T02 >> 1463175226.42079306 Distribute overlap matrix (5651.13878s) started
T02 >> 1463175226.42081690 blocked summation (4631.12237s) started
T02 << 1463175233.96380401 blocked summation (4638.66536s) stopped
T02 >> 1463175233.97285390 Scalapack redistribute (1012.56223s) started
T02 << 1463175234.26855302 Scalapack redistribute (1012.85793s) stopped
T02 << 1463175234.26866007 Distribute overlap matrix (5658.98664s) stopped
T02 >> 1463175234.27365589 Blacs Orbital Layouts (43783.04743s) started
T02 >> 1463175234.28247809 General diagonalize (43544.17622s) started
T02 << 1463175292.72819805 General diagonalize (43602.62194s) stopped
T02 >> 1463175292.72825003 Redistribute coefs (3.83510s) started
T02 << 1463175292.73371601 Redistribute coefs (3.84057s) stopped
T02 >> 1463175292.73376489 Send coefs to domains (228.38898s) started
T02 << 1463175293.16941905 Send coefs to domains (228.82464s) stopped
T02 << 1463175293.16976595 Blacs Orbital Layouts (43841.94354s) stopped
T02 >> 1463175293.16979694 Calculate projections (2173.55262s) started
T02 << 1463175295.92464805 Calculate projections (2176.30747s) stopped
T02 << 1463175295.92483497 LCAO eigensolver (53411.87044s) stopped
T02 >> 1463175297.12952995 Density (11833.83312s) started
T02 >> 1463175297.12954497 Pseudo density (9774.84880s) started
T02 >> 1463175297.13227201 Calculate density matrix (8929.20128s) started
T02 << 1463175311.47054911 Calculate density matrix (8943.53955s) stopped
T02 >> 1463175311.47061110 Construct density (833.02198s) started
T02 << 1463175312.78674293 Construct density (834.33811s) stopped
T02 >> 1463175312.80101705 Symmetrize density (0.05141s) started
T02 << 1463175312.80107403 Symmetrize density (0.05146s) stopped
T02 << 1463175312.80294800 Pseudo density (9790.52221s) stopped
T02 >> 1463175312.80300689 Atomic density matrices (1802.18740s) started
T02 << 1463175315.77519989 Atomic density matrices (1805.15960s) stopped
T02 >> 1463175315.77524996 Multipole moments (8.80234s) started
T02 << 1463175315.79282999 Multipole moments (8.81992s) stopped
T02 >> 1463175315.79285407 Normalize (3.98198s) started
T02 << 1463175315.79864097 Normalize (3.98777s) stopped
T02 >> 1463175315.79873109 Mix (243.95910s) started
T02 << 1463175316.19876003 Mix (244.35913s) stopped
T02 << 1463175316.19882298 Density (11852.90242s) stopped
T02 >> 1463175316.19885302 Hamiltonian (33506.44387s) started
T02 >> 1463175316.19886708 vbar (15.05017s) started
T02 << 1463175316.21970201 vbar (15.07100s) stopped
T02 >> 1463175316.21980000 XC 3D grid (17316.15394s) started
T02 >> 1463175316.72437191 van der Waals (16754.53860s) started
T02 >> 1463175316.82611299 semilocal (3368.94496s) started
T02 << 1463175322.27273512 semilocal (3374.39158s) stopped
T02 >> 1463175322.34162402 redistribute (1709.93123s) started
T02 << 1463175323.27549005 redistribute (1710.86509s) stopped
T02 >> 1463175323.27561593 libvdwxc nonlocal (11565.36300s) started
T02 << 1463175341.63243508 libvdwxc nonlocal (11583.71982s) stopped
T02 >> 1463175341.63248301 redistribute (1710.86512s) started
T02 << 1463175343.47765207 redistribute (1712.71029s) stopped
T02 << 1463175343.47950006 van der Waals (16781.29373s) stopped
T02 << 1463175343.89692712 XC 3D grid (17343.83106s) stopped
T02 >> 1463175343.89697099 Poisson (3056.03735s) started
T02 << 1463175348.28588891 Poisson (3060.42627s) stopped
T02 >> 1463175348.28599405 Hartree integrate/restrict (238.32447s) started
T02 << 1463175348.32138491 Hartree integrate/restrict (238.35986s) stopped
T02 >> 1463175348.32150292 Hartree integrate/restrict (238.35995s) started
T02 << 1463175348.67532802 Hartree integrate/restrict (238.71377s) stopped
T02 >> 1463175348.67539907 Atomic (6882.78804s) started
T02 >> 1463175348.67838407 XC Correction (0.02342s) started
T02 << 1463175348.67840195 XC Correction (0.02344s) stopped
T02 << 1463175361.72815490 Atomic (6895.84079s) stopped
T02 >> 1463175361.72829795 Communicate (5997.90230s) started
T02 << 1463175377.11877298 Communicate (6013.29278s) stopped
T02 << 1463175377.11880803 Hamiltonian (33567.36382s) stopped
T02 >> 1463175377.11883092 LCAO eigensolver (53411.87046s) started
T02 >> 1463175377.11884403 Potential matrix (1111.06201s) started
T02 << 1463175378.53880000 Potential matrix (1112.48197s) stopped
T02 >> 1463175378.53887105 DistributedAtomicCorrection (619.79686s) started
T02 << 1463175379.34203911 DistributedAtomicCorrection (620.60003s) stopped
T02 >> 1463175379.34214497 Distribute overlap matrix (5658.98666s) started
T02 >> 1463175379.34216809 blocked summation (4638.66539s) started
T02 << 1463175386.84264207 blocked summation (4646.16586s) stopped
T02 >> 1463175386.85222602 Scalapack redistribute (1012.85800s) started
T02 << 1463175387.13851905 Scalapack redistribute (1013.14430s) stopped
T02 << 1463175387.13861799 Distribute overlap matrix (5666.78313s) stopped
T02 >> 1463175387.14312100 Blacs Orbital Layouts (43841.94356s) started
T02 >> 1463175387.15146995 General diagonalize (43602.62198s) started
T02 << 1463175441.91773510 General diagonalize (43657.38824s) stopped
T02 >> 1463175441.91778803 Redistribute coefs (3.84060s) started
T02 << 1463175441.92369509 Redistribute coefs (3.84651s) stopped
T02 >> 1463175441.92375207 Send coefs to domains (228.82468s) started
T02 << 1463175442.08246207 Send coefs to domains (228.98339s) stopped
T02 << 1463175442.08295703 Blacs Orbital Layouts (43896.88339s) stopped
T02 >> 1463175442.08300805 Calculate projections (2176.30752s) started
T02 << 1463175444.84116507 Calculate projections (2179.06567s) stopped
T02 << 1463175444.84163904 LCAO eigensolver (53479.59327s) stopped
T02 >> 1463175446.04183602 Density (11852.90243s) started
T02 >> 1463175446.04185295 Pseudo density (9790.52226s) started
T02 >> 1463175446.04507303 Calculate density matrix (8943.53959s) started
T02 << 1463175460.59198499 Calculate density matrix (8958.08650s) stopped
T02 >> 1463175460.59208202 Construct density (834.33816s) started
T02 << 1463175461.90807509 Construct density (835.65415s) stopped
T02 >> 1463175461.92435002 Symmetrize density (0.05148s) started
T02 << 1463175461.92441893 Symmetrize density (0.05155s) stopped
T02 << 1463175461.92675805 Pseudo density (9806.40716s) stopped
T02 >> 1463175461.92682409 Atomic density matrices (1805.15962s) started
T02 << 1463175464.89122891 Atomic density matrices (1808.12403s) stopped
T02 >> 1463175464.89128494 Multipole moments (8.81994s) started
T02 << 1463175464.90817595 Multipole moments (8.83683s) stopped
T02 >> 1463175464.90820098 Normalize (3.98784s) started
T02 << 1463175464.91551590 Normalize (3.99516s) stopped
T02 >> 1463175464.91557002 Mix (244.35919s) started
T02 << 1463175465.30295897 Mix (244.74658s) stopped
T02 << 1463175465.30299997 Density (11872.16360s) stopped
T02 >> 1463175465.30302691 Hamiltonian (33567.36384s) started
T02 >> 1463175465.30304098 vbar (15.07106s) started
T02 << 1463175465.33082700 vbar (15.09884s) stopped
T02 >> 1463175465.33101392 XC 3D grid (17343.83110s) started
T02 >> 1463175465.79980898 van der Waals (16781.29379s) started
T02 >> 1463175465.90632296 semilocal (3374.39170s) started
T02 << 1463175471.37448812 semilocal (3379.85986s) stopped
T02 >> 1463175471.44301891 redistribute (1712.71037s) started
T02 << 1463175472.39139199 redistribute (1713.65874s) stopped
T02 >> 1463175472.39157104 libvdwxc nonlocal (11583.71985s) started
T02 << 1463175491.03055596 libvdwxc nonlocal (11602.35883s) stopped
T02 >> 1463175491.03063989 redistribute (1713.65878s) started
T02 << 1463175492.59029102 redistribute (1715.21843s) stopped
T02 << 1463175492.59219098 van der Waals (16808.08618s) stopped
T02 << 1463175493.00427389 XC 3D grid (17371.50436s) stopped
T02 >> 1463175493.00432110 Poisson (3060.42635s) started
T02 << 1463175497.38115406 Poisson (3064.80318s) stopped
T02 >> 1463175497.38122606 Hartree integrate/restrict (238.71380s) started
T02 << 1463175497.42260695 Hartree integrate/restrict (238.75518s) stopped
T02 >> 1463175497.42266989 Hartree integrate/restrict (238.75523s) started
T02 << 1463175497.74386501 Hartree integrate/restrict (239.07642s) stopped
T02 >> 1463175497.74396801 Atomic (6895.84082s) started
T02 >> 1463175497.74766588 XC Correction (0.02345s) started
T02 << 1463175497.74769998 XC Correction (0.02349s) stopped
T02 << 1463175510.79315591 Atomic (6908.89001s) stopped
T02 >> 1463175510.79331112 Communicate (6013.29280s) started
T02 << 1463175526.22176003 Communicate (6028.72125s) stopped
T02 << 1463175526.22179699 Hamiltonian (33628.28261s) stopped
T02 >> 1463175526.22182393 LCAO eigensolver (53479.59329s) started
T02 >> 1463175526.22183800 Potential matrix (1112.48201s) started
T02 << 1463175527.64567089 Potential matrix (1113.90584s) stopped
T02 >> 1463175527.64575911 DistributedAtomicCorrection (620.60006s) started
T02 << 1463175528.45800996 DistributedAtomicCorrection (621.41231s) stopped
T02 >> 1463175528.45815492 Distribute overlap matrix (5666.78314s) started
T02 >> 1463175528.45818090 blocked summation (4646.16590s) started
T02 << 1463175535.96062899 blocked summation (4653.66834s) stopped
T02 >> 1463175535.97060800 Scalapack redistribute (1013.14436s) started
T02 << 1463175536.26523304 Scalapack redistribute (1013.43898s) stopped
T02 << 1463175536.26534009 Distribute overlap matrix (5674.59033s) stopped
T02 >> 1463175536.26992989 Blacs Orbital Layouts (43896.88341s) started
T02 >> 1463175536.27807999 General diagonalize (43657.38828s) started
T02 << 1463175593.48426795 General diagonalize (43714.59447s) stopped
T02 >> 1463175593.48432112 Redistribute coefs (3.84655s) started
T02 << 1463175593.48972011 Redistribute coefs (3.85195s) stopped
T02 >> 1463175593.48976898 Send coefs to domains (228.98347s) started
T02 << 1463175593.60696101 Send coefs to domains (229.10066s) stopped
T02 << 1463175593.60735011 Blacs Orbital Layouts (43954.22083s) stopped
T02 >> 1463175593.60739708 Calculate projections (2179.06577s) started
T02 << 1463175596.36520410 Calculate projections (2181.82358s) stopped
T02 << 1463175596.36557198 LCAO eigensolver (53549.73704s) stopped
T02 >> 1463175597.59388900 Density (11872.16361s) started
T02 >> 1463175597.59390593 Pseudo density (9806.40721s) started
T02 >> 1463175597.59723997 Calculate density matrix (8958.08657s) started
T02 << 1463175612.06399894 Calculate density matrix (8972.55333s) stopped
T02 >> 1463175612.06407404 Construct density (835.65421s) started
T02 << 1463175613.38464808 Construct density (836.97479s) stopped
T02 >> 1463175613.40098691 Symmetrize density (0.05157s) started
T02 << 1463175613.40105605 Symmetrize density (0.05164s) stopped
T02 << 1463175613.40334201 Pseudo density (9822.21665s) stopped
T02 >> 1463175613.40340996 Atomic density matrices (1808.12406s) started
T02 << 1463175616.31111312 Atomic density matrices (1811.03176s) stopped
T02 >> 1463175616.31116891 Multipole moments (8.83685s) started
T02 << 1463175616.32857704 Multipole moments (8.85426s) stopped
T02 >> 1463175616.32860208 Normalize (3.99520s) started
T02 << 1463175616.33741498 Normalize (4.00401s) stopped
T02 >> 1463175616.33748102 Mix (244.74662s) started
T02 << 1463175616.76640010 Mix (245.17553s) stopped
T02 << 1463175616.76643801 Density (11891.33616s) stopped
T02 >> 1463175616.76646805 Hamiltonian (33628.28262s) started
T02 >> 1463175616.76648402 vbar (15.09895s) started
T02 << 1463175616.79385900 vbar (15.12632s) stopped
T02 >> 1463175616.79398894 XC 3D grid (17371.50439s) started
T02 >> 1463175617.20324802 van der Waals (16808.08623s) started
T02 >> 1463175617.31475401 semilocal (3379.85993s) started
T02 << 1463175622.69482899 semilocal (3385.24001s) stopped
T02 >> 1463175622.76365995 redistribute (1715.21850s) started
T02 << 1463175623.76539207 redistribute (1716.22023s) stopped
T02 >> 1463175623.76556396 libvdwxc nonlocal (11602.35889s) started
T02 << 1463175642.94129896 libvdwxc nonlocal (11621.53463s) stopped
T02 >> 1463175642.94136405 redistribute (1716.22027s) started
T02 << 1463175644.53920388 redistribute (1717.81811s) stopped
T02 << 1463175644.54090095 van der Waals (16835.42389s) stopped
T02 << 1463175644.95436502 XC 3D grid (17399.66477s) stopped
T02 >> 1463175644.95441699 Poisson (3064.80324s) started
T02 << 1463175649.40963697 Poisson (3069.25846s) stopped
T02 >> 1463175649.40976906 Hartree integrate/restrict (239.07647s) started
T02 << 1463175649.45333195 Hartree integrate/restrict (239.12004s) stopped
T02 >> 1463175649.45342302 Hartree integrate/restrict (239.12010s) started
T02 << 1463175649.77608395 Hartree integrate/restrict (239.44277s) stopped
T02 >> 1463175649.77616906 Atomic (6908.89004s) started
T02 >> 1463175649.77950001 XC Correction (0.02350s) started
T02 << 1463175649.77952099 XC Correction (0.02352s) stopped
T02 << 1463175662.88084698 Atomic (6921.99471s) stopped
T02 >> 1463175662.88100290 Communicate (6028.72128s) started
T02 << 1463175678.19823003 Communicate (6044.03850s) stopped
T02 << 1463175678.19825697 Hamiltonian (33689.71441s) stopped
T02 >> 1463175678.19827795 LCAO eigensolver (53549.73706s) started
T02 >> 1463175678.19829011 Potential matrix (1113.90589s) started
T02 << 1463175679.60824895 Potential matrix (1115.31585s) stopped
T02 >> 1463175679.60833597 DistributedAtomicCorrection (621.41236s) started
T02 << 1463175680.41896296 DistributedAtomicCorrection (622.22299s) stopped
T02 >> 1463175680.41911006 Distribute overlap matrix (5674.59034s) started
T02 >> 1463175680.41913605 blocked summation (4653.66838s) started
T02 << 1463175688.10356998 blocked summation (4661.35282s) stopped
T02 >> 1463175688.11351895 Scalapack redistribute (1013.43904s) started
T02 << 1463175688.40984607 Scalapack redistribute (1013.73537s) stopped
T02 << 1463175688.40992594 Distribute overlap matrix (5682.58116s) stopped
T02 >> 1463175688.41441894 Blacs Orbital Layouts (43954.22085s) started
T02 >> 1463175688.42285204 General diagonalize (43714.59452s) started
T02 << 1463175743.45673108 General diagonalize (43769.62840s) stopped
T02 >> 1463175743.45678306 Redistribute coefs (3.85199s) started
T02 << 1463175743.46192098 Redistribute coefs (3.85713s) stopped
T02 >> 1463175743.46197104 Send coefs to domains (229.10070s) started
T02 << 1463175743.96199203 Send coefs to domains (229.60072s) stopped
T02 << 1463175743.96251202 Blacs Orbital Layouts (44009.76894s) stopped
T02 >> 1463175743.96255589 Calculate projections (2181.82364s) started
T02 << 1463175746.72518611 Calculate projections (2184.58627s) stopped
T02 << 1463175746.72560191 LCAO eigensolver (53618.26438s) stopped
T02 >> 1463175747.94597602 Density (11891.33617s) started
T02 >> 1463175747.94599295 Pseudo density (9822.21670s) started
T02 >> 1463175747.94864202 Calculate density matrix (8972.55338s) started
T02 << 1463175762.29843211 Calculate density matrix (8986.90317s) stopped
T02 >> 1463175762.29852295 Construct density (836.97485s) started
T02 << 1463175763.61601496 Construct density (838.29234s) stopped
T02 >> 1463175763.63085103 Symmetrize density (0.05166s) started
T02 << 1463175763.63090611 Symmetrize density (0.05171s) stopped
T02 << 1463175763.63286591 Pseudo density (9837.90358s) stopped
T02 >> 1463175763.63292098 Atomic density matrices (1811.03179s) started
T02 << 1463175766.54273510 Atomic density matrices (1813.94160s) stopped
T02 >> 1463175766.54278493 Multipole moments (8.85427s) started
T02 << 1463175766.55996704 Multipole moments (8.87145s) stopped
T02 >> 1463175766.55999207 Normalize (4.00406s) started
T02 << 1463175766.56580997 Normalize (4.00988s) stopped
T02 >> 1463175766.56586003 Mix (245.17557s) started
T02 << 1463175766.97103691 Mix (245.58075s) stopped
T02 << 1463175766.97109103 Density (11910.36129s) stopped
T02 >> 1463175766.97111702 Hamiltonian (33689.71442s) started
T02 >> 1463175766.97113109 vbar (15.12639s) started
T02 << 1463175766.99487495 vbar (15.15014s) stopped
T02 >> 1463175766.99498200 XC 3D grid (17399.66481s) started
T02 >> 1463175767.48741508 van der Waals (16835.42397s) started
T02 >> 1463175767.59009194 semilocal (3385.24014s) started
T02 << 1463175773.02100992 semilocal (3390.67105s) stopped
T02 >> 1463175773.09016991 redistribute (1717.81819s) started
T02 << 1463175774.03377795 redistribute (1718.76180s) stopped
T02 >> 1463175774.03390408 libvdwxc nonlocal (11621.53467s) started
T02 << 1463175792.42777801 libvdwxc nonlocal (11639.92854s) stopped
T02 >> 1463175792.42785096 redistribute (1718.76183s) started
T02 << 1463175794.42589688 redistribute (1720.75988s) stopped
T02 << 1463175794.42739892 van der Waals (16862.36396s) stopped
T02 << 1463175794.83879304 XC 3D grid (17427.50862s) stopped
T02 >> 1463175794.83883405 Poisson (3069.25856s) started
T02 << 1463175799.24061108 Poisson (3073.66034s) stopped
T02 >> 1463175799.24070406 Hartree integrate/restrict (239.44280s) started
T02 << 1463175799.27751994 Hartree integrate/restrict (239.47962s) stopped
T02 >> 1463175799.27759409 Hartree integrate/restrict (239.47967s) started
T02 << 1463175799.64761496 Hartree integrate/restrict (239.84969s) stopped
T02 >> 1463175799.64772606 Atomic (6921.99474s) started
T02 >> 1463175799.65107608 XC Correction (0.02353s) started
T02 << 1463175799.65109992 XC Correction (0.02356s) stopped
T02 << 1463175812.63308096 Atomic (6934.98010s) stopped
T02 >> 1463175812.63320708 Communicate (6044.03852s) started
T02 << 1463175828.07881188 Communicate (6059.48412s) stopped
T02 << 1463175828.07884908 Hamiltonian (33750.82215s) stopped
T02 >> 1463175828.07887506 LCAO eigensolver (53618.26441s) started
T02 >> 1463175828.07888699 Potential matrix (1115.31590s) started
T02 << 1463175829.50200605 Potential matrix (1116.73902s) stopped
T02 >> 1463175829.50207806 DistributedAtomicCorrection (622.22303s) started
T02 << 1463175830.30169702 DistributedAtomicCorrection (623.02265s) stopped
T02 >> 1463175830.30181003 Distribute overlap matrix (5682.58120s) started
T02 >> 1463175830.30183291 blocked summation (4661.35285s) started
T02 << 1463175837.77183509 blocked summation (4668.82286s) stopped
T02 >> 1463175837.78183603 Scalapack redistribute (1013.73541s) started
T02 << 1463175838.07198501 Scalapack redistribute (1014.02556s) stopped
T02 << 1463175838.07207108 Distribute overlap matrix (5690.35146s) stopped
T02 >> 1463175838.07614493 Blacs Orbital Layouts (44009.76896s) started
T02 >> 1463175838.08453703 General diagonalize (43769.62844s) started
T02 << 1463175894.54735398 General diagonalize (43826.09125s) stopped
T02 >> 1463175894.54739809 Redistribute coefs (3.85717s) started
T02 << 1463175894.55215812 Redistribute coefs (3.86193s) stopped
T02 >> 1463175894.55219698 Send coefs to domains (229.60080s) started
T02 << 1463175895.02426410 Send coefs to domains (230.07287s) stopped
T02 << 1463175895.02461100 Blacs Orbital Layouts (44066.71743s) stopped
T02 >> 1463175895.02465796 Calculate projections (2184.58632s) started
T02 << 1463175897.78559589 Calculate projections (2187.34726s) stopped
T02 << 1463175897.78593802 LCAO eigensolver (53687.97147s) stopped
T02 << 1463175899.01496410 SCF-cycle (100291.55666s) stopped
T02 >> 1463175903.57462192 Force calculation (13061.87085s) started
T02 >> 1463175903.57465506 LCAO forces (10515.83206s) started
T02 >> 1463175903.57498288 Initial (0.00340s) started
T02 << 1463175903.57499290 Initial (0.00341s) stopped
T02 >> 1463175903.58247900 Get density matrix (5606.40717s) started
T02 << 1463175912.78071499 Get density matrix (5615.60540s) stopped
T02 >> 1463175912.78077888 Potential (1455.82871s) started
T02 << 1463175922.38246298 Potential (1465.43039s) stopped
T02 >> 1463175922.38252401 Get density matrix (5615.60545s) started
T02 << 1463175950.34183788 Get density matrix (5643.56477s) stopped
T02 >> 1463175950.34192610 Prepare TCI loop (429.03701s) started
T02 >> 1463175950.34242392 Get neighbors (327.68869s) started
T02 << 1463175952.43771100 Get neighbors (329.78398s) stopped
T02 >> 1463175952.43867898 broadcast dH (101.17089s) started
T02 << 1463175953.58571601 broadcast dH (102.31793s) stopped
T02 << 1463175953.58575892 Prepare TCI loop (432.28084s) stopped
T02 >> 1463175953.58577800 Not so complicated loop (969.94179s) started
T02 << 1463175959.90632391 Not so complicated loop (976.26233s) stopped
T02 >> 1463175960.03145409 Complicated loop (2031.30158s) started
T02 << 1463175973.45760894 Complicated loop (2044.72773s) stopped
T02 >> 1463175973.47368908 Wait for sum (0.01646s) started
T02 << 1463175973.47378612 Wait for sum (0.01656s) stopped
T02 << 1463175973.47380304 LCAO forces (10585.73121s) stopped
T02 << 1463175992.24921107 Force calculation (13150.54543s) stopped
T02 >> 1463175992.26827407 Initialization (22639.74297s) started
T02 << 1463175992.26845288 Initialization (22639.74315s) stopped
T02 >> 1463175992.26870394 Initialization (22639.74317s) started
T02 << 1463175992.26884198 Initialization (22639.74330s) stopped
T02 >> 1463175992.26897693 Initialization (22639.74332s) started
T02 << 1463175992.26911211 Initialization (22639.74345s) stopped
T02 >> 1463176012.52823305 Initialization (22639.74347s) started
T02 >> 1463176012.75786805 Basic WFS set positions (22.94565s) started
T02 >> 1463176012.75789189 Redistribute (0.05763s) started
T02 << 1463176012.75802803 Redistribute (0.05776s) stopped
T02 << 1463176012.94051003 Basic WFS set positions (23.12829s) stopped
T02 >> 1463176012.94055605 Basis functions set positions (349.38584s) started
T02 << 1463176015.37851691 Basis functions set positions (351.82380s) stopped
T02 >> 1463176015.38255191 TCI: Calculate S, T, P (3302.21087s) started
T02 << 1463176038.53595400 TCI: Calculate S, T, P (3325.36427s) stopped
T02 >> 1463176038.53605890 blocked summation (6702.38733s) started
T02 << 1463176094.06255007 blocked summation (6757.91383s) stopped
T02 >> 1463176094.07156301 Scalapack redistribute (784.34877s) started
T02 << 1463176101.48874092 Scalapack redistribute (791.76595s) stopped
T02 >> 1463176101.48977709 blocked summation (6757.91386s) started
T02 << 1463176102.49447608 blocked summation (6758.91856s) stopped
T02 >> 1463176102.50399089 Scalapack redistribute (791.76601s) started
T02 << 1463176102.79397607 Scalapack redistribute (792.05599s) stopped
T02 >> 1463176102.79615808 Redistribute (0.22598s) started
T02 << 1463176102.79693604 Redistribute (0.22676s) stopped
T02 >> 1463176104.67364597 Redistribute (0.22677s) started
T02 << 1463176104.67423701 Redistribute (0.22736s) stopped
T02 >> 1463176104.68738890 LCAO WFS Initialize (11171.84094s) started
T02 >> 1463176104.68746305 Density initialize from wavefunctions (2177.96937s) started
T02 >> 1463176104.69225693 Calculate density matrix (1493.61310s) started
T02 << 1463176114.58067894 Calculate density matrix (1503.50152s) stopped
T02 >> 1463176114.58073592 Construct density (200.10791s) started
T02 << 1463176115.90400410 Construct density (201.43118s) stopped
T02 >> 1463176115.91836309 Symmetrize density (0.01217s) started
T02 << 1463176115.91841793 Symmetrize density (0.01223s) stopped
T02 << 1463176119.09629703 Density initialize from wavefunctions (2192.37820s) stopped
T02 >> 1463176119.09705901 Hamiltonian (8992.84194s) started
T02 >> 1463176119.09710503 vbar (3.64245s) started
T02 << 1463176119.12240505 vbar (3.66775s) stopped
T02 >> 1463176119.12247896 XC 3D grid (4193.63713s) started
T02 >> 1463176119.60131192 van der Waals (4057.37656s) started
T02 >> 1463176119.70614600 semilocal (823.77892s) started
T02 << 1463176125.16590095 semilocal (829.23867s) stopped
T02 >> 1463176125.23502302 redistribute (404.07454s) started
T02 << 1463176126.12491608 redistribute (404.96443s) stopped
T02 >> 1463176126.12503099 libvdwxc nonlocal (2802.85228s) started
T02 << 1463176144.73157907 libvdwxc nonlocal (2821.45883s) stopped
T02 >> 1463176144.73176908 redistribute (404.96447s) started
T02 << 1463176146.52501297 redistribute (406.75771s) stopped
T02 << 1463176146.52604604 van der Waals (4084.30129s) stopped
T02 << 1463176146.95273089 XC 3D grid (4221.46739s) stopped
T02 >> 1463176146.95277190 Poisson (1510.15522s) started
T02 << 1463176156.49632502 Poisson (1519.69877s) stopped
T02 >> 1463176156.49641299 Hartree integrate/restrict (58.04975s) started
T02 << 1463176156.53519201 Hartree integrate/restrict (58.08853s) stopped
T02 >> 1463176156.53529501 Hartree integrate/restrict (58.08860s) started
T02 << 1463176156.86872506 Hartree integrate/restrict (58.42203s) stopped
T02 >> 1463176156.86880898 Atomic (1741.07930s) started
T02 >> 1463176156.87263298 XC Correction (0.00596s) started
T02 << 1463176156.87265396 XC Correction (0.00598s) stopped
T02 << 1463176170.11233711 Atomic (1754.32282s) stopped
T02 >> 1463176170.11252904 Communicate (1486.19629s) started
T02 << 1463176185.75308609 Communicate (1501.83685s) stopped
T02 << 1463176185.75312304 Hamiltonian (9059.49801s) stopped
T02 << 1463176185.75313592 LCAO WFS Initialize (11252.90669s) stopped
T02 << 1463176185.76559806 Initialization (22812.98084s) stopped
T02 >> 1463176185.79358697 SCF-cycle (100291.55668s) started
T02 >> 1463176185.79364800 LCAO eigensolver (53687.97149s) started
T02 >> 1463176185.79366207 Potential matrix (1116.73906s) started
T02 << 1463176187.21348000 Potential matrix (1118.15888s) stopped
T02 >> 1463176187.21356297 DistributedAtomicCorrection (623.02268s) started
T02 << 1463176188.01266909 DistributedAtomicCorrection (623.82179s) stopped
T02 >> 1463176188.01275706 Distribute overlap matrix (5690.35147s) started
T02 >> 1463176188.01277995 blocked summation (4668.82289s) started
T02 << 1463176195.83490610 blocked summation (4676.64501s) stopped
T02 >> 1463176195.84483004 Scalapack redistribute (1014.02561s) started
T02 << 1463176196.14091492 Scalapack redistribute (1014.32169s) stopped
T02 << 1463176196.14099097 Distribute overlap matrix (5698.47971s) stopped
T02 >> 1463176196.14603996 Blacs Orbital Layouts (44066.71745s) started
T02 >> 1463176196.15392804 General diagonalize (43826.09129s) started
T02 << 1463176252.71193099 General diagonalize (43882.64929s) stopped
T02 >> 1463176252.71197605 Redistribute coefs (3.86196s) started
T02 << 1463176252.71670890 Redistribute coefs (3.86669s) stopped
T02 >> 1463176252.71677303 Send coefs to domains (230.07293s) started
T02 << 1463176252.86875510 Send coefs to domains (230.22491s) stopped
T02 << 1463176252.86901903 Blacs Orbital Layouts (44123.44043s) stopped
T02 >> 1463176252.86905289 Calculate projections (2187.34731s) started
T02 << 1463176255.63154101 Calculate projections (2190.10980s) stopped
T02 << 1463176255.63173103 LCAO eigensolver (53757.80957s) stopped
T02 >> 1463176256.84892392 Density (11910.36130s) started
T02 >> 1463176256.84893990 Pseudo density (9837.90362s) started
T02 >> 1463176256.85129094 Calculate density matrix (8986.90323s) started
T02 << 1463176271.27982593 Calculate density matrix (9001.33177s) stopped
T02 >> 1463176271.27991009 Construct density (838.29239s) started
T02 << 1463176272.60269594 Construct density (839.61517s) stopped
T02 >> 1463176272.61699200 Symmetrize density (0.05173s) started
T02 << 1463176272.61704612 Symmetrize density (0.05178s) stopped
T02 << 1463176272.61894703 Pseudo density (9853.67363s) stopped
T02 >> 1463176272.61900401 Atomic density matrices (1813.94163s) started
T02 << 1463176275.52183104 Atomic density matrices (1816.84446s) stopped
T02 >> 1463176275.52188301 Multipole moments (8.87147s) started
T02 << 1463176275.53993392 Multipole moments (8.88952s) stopped
T02 >> 1463176275.53995800 Normalize (4.00991s) started
T02 << 1463176275.54571700 Normalize (4.01567s) stopped
T02 >> 1463176275.54584789 Mix (245.58080s) started
T02 << 1463176275.88259196 Mix (245.91754s) stopped
T02 << 1463176275.88266110 Density (11929.39504s) stopped
T02 >> 1463176275.88268995 Hamiltonian (33750.82217s) started
T02 >> 1463176275.88270497 vbar (15.15019s) started
T02 << 1463176275.90173197 vbar (15.16922s) stopped
T02 >> 1463176275.90182304 XC 3D grid (17427.50865s) started
T02 >> 1463176276.40187001 van der Waals (16862.36402s) started
T02 >> 1463176276.50667810 semilocal (3390.67111s) started
T02 << 1463176281.96311998 semilocal (3396.12756s) stopped
T02 >> 1463176282.02959108 redistribute (1720.75996s) started
T02 << 1463176282.94538212 redistribute (1721.67575s) stopped
T02 >> 1463176282.94550610 libvdwxc nonlocal (11639.92860s) started
T02 << 1463176301.25051093 libvdwxc nonlocal (11658.23360s) stopped
T02 >> 1463176301.25058889 redistribute (1721.67578s) started
T02 << 1463176303.20155692 redistribute (1723.62675s) stopped
T02 << 1463176303.20273900 van der Waals (16889.16489s) stopped
T02 << 1463176303.62749290 XC 3D grid (17455.23432s) stopped
T02 >> 1463176303.62753892 Poisson (3073.66041s) started
T02 << 1463176307.99447894 Poisson (3078.02735s) stopped
T02 >> 1463176307.99453902 Hartree integrate/restrict (239.84974s) started
T02 << 1463176308.03020501 Hartree integrate/restrict (239.88541s) stopped
T02 >> 1463176308.03026199 Hartree integrate/restrict (239.88544s) started
T02 << 1463176308.36418796 Hartree integrate/restrict (240.21937s) stopped
T02 >> 1463176308.36427903 Atomic (6934.98012s) started
T02 >> 1463176308.36741900 XC Correction (0.02357s) started
T02 << 1463176308.36743999 XC Correction (0.02359s) stopped
T02 << 1463176321.55257797 Atomic (6948.16842s) stopped
T02 >> 1463176321.55272698 Communicate (6059.48415s) started
T02 << 1463176336.83882499 Communicate (6074.77025s) stopped
T02 << 1463176336.83886290 Hamiltonian (33811.77834s) stopped
T02 >> 1463176336.83888888 LCAO eigensolver (53757.80959s) started
T02 >> 1463176336.83890104 Potential matrix (1118.15892s) started
T02 << 1463176338.27132201 Potential matrix (1119.59135s) stopped
T02 >> 1463176338.27139091 DistributedAtomicCorrection (623.82183s) started
T02 << 1463176339.07541800 DistributedAtomicCorrection (624.62585s) stopped
T02 >> 1463176339.07551503 Distribute overlap matrix (5698.47972s) started
T02 >> 1463176339.07553911 blocked summation (4676.64504s) started
T02 << 1463176346.84202695 blocked summation (4684.41153s) stopped
T02 >> 1463176346.85098290 Scalapack redistribute (1014.32173s) started
T02 << 1463176347.14277506 Scalapack redistribute (1014.61352s) stopped
T02 << 1463176347.14286995 Distribute overlap matrix (5706.54708s) stopped
T02 >> 1463176347.14672995 Blacs Orbital Layouts (44123.44045s) started
T02 >> 1463176347.15436506 General diagonalize (43882.64933s) started
T02 << 1463176403.25715399 General diagonalize (43938.75212s) stopped
T02 >> 1463176403.25719595 Redistribute coefs (3.86674s) started
T02 << 1463176403.26190209 Redistribute coefs (3.87145s) stopped
T02 >> 1463176403.26196289 Send coefs to domains (230.22498s) started
T02 << 1463176403.39458799 Send coefs to domains (230.35760s) stopped
T02 << 1463176403.39480400 Blacs Orbital Layouts (44179.68852s) stopped
T02 >> 1463176403.39484692 Calculate projections (2190.10985s) started
T02 << 1463176406.15621901 Calculate projections (2192.87122s) stopped
T02 << 1463176406.15640306 LCAO eigensolver (53827.12710s) stopped
T02 >> 1463176407.37699604 Density (11929.39505s) started
T02 >> 1463176407.37701106 Pseudo density (9853.67367s) started
T02 >> 1463176407.37933397 Calculate density matrix (9001.33183s) started
T02 << 1463176421.95953202 Calculate density matrix (9015.91203s) stopped
T02 >> 1463176421.95961595 Construct density (839.61522s) started
T02 << 1463176423.28125596 Construct density (840.93686s) stopped
T02 >> 1463176423.29568100 Symmetrize density (0.05180s) started
T02 << 1463176423.29573798 Symmetrize density (0.05186s) stopped
T02 << 1463176423.29768300 Pseudo density (9869.59435s) stopped
T02 >> 1463176423.29773998 Atomic density matrices (1816.84448s) started
T02 << 1463176426.21609902 Atomic density matrices (1819.76284s) stopped
T02 >> 1463176426.21615005 Multipole moments (8.88954s) started
T02 << 1463176426.23461199 Multipole moments (8.90800s) stopped
T02 >> 1463176426.23463607 Normalize (4.01578s) started
T02 << 1463176426.24075603 Normalize (4.02190s) stopped
T02 >> 1463176426.24084091 Mix (245.91761s) started
T02 << 1463176426.58313799 Mix (246.25991s) stopped
T02 << 1463176426.58326507 Density (11948.60132s) stopped
T02 >> 1463176426.58331108 Hamiltonian (33811.77835s) started
T02 >> 1463176426.58333302 vbar (15.16927s) started
T02 << 1463176426.61297703 vbar (15.19891s) stopped
T02 >> 1463176426.61310005 XC 3D grid (17455.23436s) started
T02 >> 1463176427.10165405 van der Waals (16889.16492s) started
T02 >> 1463176427.20569301 semilocal (3396.12763s) started
T02 << 1463176432.69332600 semilocal (3401.61527s) stopped
T02 >> 1463176432.76233292 redistribute (1723.62681s) started
T02 << 1463176433.65300798 redistribute (1724.51748s) stopped
T02 >> 1463176433.65313005 libvdwxc nonlocal (11658.23366s) started
T02 << 1463176451.97324109 libvdwxc nonlocal (11676.55377s) stopped
T02 >> 1463176451.97331500 redistribute (1724.51752s) started
T02 << 1463176453.92448306 redistribute (1726.46868s) stopped
T02 << 1463176453.92590690 van der Waals (16915.98917s) stopped
T02 << 1463176454.37003803 XC 3D grid (17482.99129s) stopped
T02 >> 1463176454.37007999 Poisson (3078.02739s) started
T02 << 1463176458.77535510 Poisson (3082.43267s) stopped
T02 >> 1463176458.77543306 Hartree integrate/restrict (240.21941s) started
T02 << 1463176458.81230092 Hartree integrate/restrict (240.25628s) stopped
T02 >> 1463176458.81235194 Hartree integrate/restrict (240.25631s) started
T02 << 1463176459.18550611 Hartree integrate/restrict (240.62946s) stopped
T02 >> 1463176459.18562388 Atomic (6948.16845s) started
T02 >> 1463176459.18872809 XC Correction (0.02360s) started
T02 << 1463176459.18874693 XC Correction (0.02362s) stopped
T02 << 1463176472.42549109 Atomic (6961.40832s) stopped
T02 >> 1463176472.42562103 Communicate (6074.77027s) started
T02 << 1463176488.07503510 Communicate (6090.41969s) stopped
T02 << 1463176488.07507300 Hamiltonian (33873.27012s) stopped
T02 >> 1463176488.07509899 LCAO eigensolver (53827.12712s) started
T02 >> 1463176488.07511091 Potential matrix (1119.59139s) started
T02 << 1463176489.50424004 Potential matrix (1121.02051s) stopped
T02 >> 1463176489.50430894 DistributedAtomicCorrection (624.62589s) started
T02 << 1463176490.30536008 DistributedAtomicCorrection (625.42694s) stopped
T02 >> 1463176490.30544901 Distribute overlap matrix (5706.54711s) started
T02 >> 1463176490.30547309 blocked summation (4684.41156s) started
T02 << 1463176498.04323196 blocked summation (4692.14932s) stopped
T02 >> 1463176498.05268788 Scalapack redistribute (1014.61358s) started
T02 << 1463176498.34602404 Scalapack redistribute (1014.90692s) stopped
T02 << 1463176498.34611297 Distribute overlap matrix (5714.58778s) stopped
T02 >> 1463176498.34985089 Blacs Orbital Layouts (44179.68854s) started
T02 >> 1463176498.35747004 General diagonalize (43938.75215s) started
T02 << 1463176552.65033507 General diagonalize (43993.04501s) stopped
T02 >> 1463176552.65038800 Redistribute coefs (3.87150s) started
T02 << 1463176552.65621996 Redistribute coefs (3.87733s) stopped
T02 >> 1463176552.65627599 Send coefs to domains (230.35766s) started
T02 << 1463176552.75152397 Send coefs to domains (230.45291s) stopped
T02 << 1463176552.75182796 Blacs Orbital Layouts (44234.09052s) stopped
T02 >> 1463176552.75187707 Calculate projections (2192.87127s) started
T02 << 1463176555.50970888 Calculate projections (2195.62910s) stopped
T02 << 1463176555.51015210 LCAO eigensolver (53894.56218s) stopped
T02 >> 1463176556.72809100 Density (11948.60134s) started
T02 >> 1463176556.72810793 Pseudo density (9869.59439s) started
T02 >> 1463176556.73075199 Calculate density matrix (9015.91209s) started
T02 << 1463176571.00274801 Calculate density matrix (9030.18408s) stopped
T02 >> 1463176571.00282192 Construct density (840.93691s) started
T02 << 1463176572.32561398 Construct density (842.25971s) stopped
T02 >> 1463176572.34169888 Symmetrize density (0.05188s) started
T02 << 1463176572.34176803 Symmetrize density (0.05195s) stopped
T02 << 1463176572.34416294 Pseudo density (9885.21045s) stopped
T02 >> 1463176572.34422803 Atomic density matrices (1819.76286s) started
T02 << 1463176575.18123794 Atomic density matrices (1822.59987s) stopped
T02 >> 1463176575.18129492 Multipole moments (8.90802s) started
T02 << 1463176575.19901896 Multipole moments (8.92574s) stopped
T02 >> 1463176575.19904399 Normalize (4.02196s) started
T02 << 1463176575.20536995 Normalize (4.02829s) stopped
T02 >> 1463176575.20542502 Mix (246.26003s) started
T02 << 1463176575.61116099 Mix (246.66577s) stopped
T02 << 1463176575.61119604 Density (11967.48444s) stopped
T02 >> 1463176575.61122298 Hamiltonian (33873.27013s) started
T02 >> 1463176575.61123705 vbar (15.19898s) started
T02 << 1463176575.63598704 vbar (15.22373s) stopped
T02 >> 1463176575.63607502 XC 3D grid (17482.99132s) started
T02 >> 1463176576.09618711 van der Waals (16915.98921s) started
T02 >> 1463176576.20444012 semilocal (3401.61531s) started
T02 << 1463176581.66123605 semilocal (3407.07211s) stopped
T02 >> 1463176581.73025894 redistribute (1726.46874s) started
T02 << 1463176582.64838409 redistribute (1727.38686s) stopped
T02 >> 1463176582.64855909 libvdwxc nonlocal (11676.55382s) started
T02 << 1463176601.59753203 libvdwxc nonlocal (11695.50279s) stopped
T02 >> 1463176601.59761310 redistribute (1727.38690s) started
T02 << 1463176603.23475099 redistribute (1729.02404s) stopped
T02 << 1463176603.23627591 van der Waals (16943.12930s) stopped
T02 << 1463176603.64392304 XC 3D grid (17510.99917s) stopped
T02 >> 1463176603.64397597 Poisson (3082.43272s) started
T02 << 1463176608.12934589 Poisson (3086.91809s) stopped
T02 >> 1463176608.12944007 Hartree integrate/restrict (240.62952s) started
T02 << 1463176608.16889000 Hartree integrate/restrict (240.66897s) stopped
T02 >> 1463176608.16893697 Hartree integrate/restrict (240.66900s) started
T02 << 1463176608.51796794 Hartree integrate/restrict (241.01803s) stopped
T02 >> 1463176608.51805711 Atomic (6961.40834s) started
T02 >> 1463176608.52153611 XC Correction (0.02363s) started
T02 << 1463176608.52156305 XC Correction (0.02366s) stopped
T02 << 1463176621.71635199 Atomic (6974.60664s) stopped
T02 >> 1463176621.71650600 Communicate (6090.41971s) started
T02 << 1463176637.48596597 Communicate (6106.18917s) stopped
T02 << 1463176637.48599696 Hamiltonian (33935.14490s) stopped
T02 >> 1463176637.48602104 LCAO eigensolver (53894.56219s) started
T02 >> 1463176637.48603296 Potential matrix (1121.02055s) started
T02 << 1463176638.91422296 Potential matrix (1122.44874s) stopped
T02 >> 1463176638.91430902 DistributedAtomicCorrection (625.42698s) started
T02 << 1463176639.72364998 DistributedAtomicCorrection (626.23632s) stopped
T02 >> 1463176639.72375607 Distribute overlap matrix (5714.58779s) started
T02 >> 1463176639.72378111 blocked summation (4692.14935s) started
T02 << 1463176647.50525999 blocked summation (4699.93083s) stopped
T02 >> 1463176647.51497793 Scalapack redistribute (1014.90697s) started
T02 << 1463176647.80087495 Scalapack redistribute (1015.19287s) stopped
T02 << 1463176647.80095911 Distribute overlap matrix (5722.66499s) stopped
T02 >> 1463176647.80554700 Blacs Orbital Layouts (44234.09054s) started
T02 >> 1463176647.81328297 General diagonalize (43993.04506s) started
T02 << 1463176705.37071395 General diagonalize (44050.60249s) stopped
T02 >> 1463176705.37076592 Redistribute coefs (3.87737s) started
T02 << 1463176705.37597203 Redistribute coefs (3.88258s) stopped
T02 >> 1463176705.37602592 Send coefs to domains (230.45296s) started
T02 << 1463176705.50491905 Send coefs to domains (230.58185s) stopped
T02 << 1463176705.50515699 Blacs Orbital Layouts (44291.79015s) stopped
T02 >> 1463176705.50520301 Calculate projections (2195.62917s) started
T02 << 1463176708.26721406 Calculate projections (2198.39118s) stopped
T02 << 1463176708.26758099 LCAO eigensolver (53965.34375s) stopped
T02 >> 1463176709.49130797 Density (11967.48445s) started
T02 >> 1463176709.49132395 Pseudo density (9885.21050s) started
T02 >> 1463176709.49404907 Calculate density matrix (9030.18413s) started
T02 << 1463176724.01992106 Calculate density matrix (9044.71000s) stopped
T02 >> 1463176724.01999593 Construct density (842.25977s) started
T02 << 1463176725.34510994 Construct density (843.58488s) stopped
T02 >> 1463176725.36171198 Symmetrize density (0.05196s) started
T02 << 1463176725.36177897 Symmetrize density (0.05203s) stopped
T02 << 1463176725.36414409 Pseudo density (9901.08332s) stopped
T02 >> 1463176725.36421204 Atomic density matrices (1822.59990s) started
T02 << 1463176728.28226805 Atomic density matrices (1825.51796s) stopped
T02 >> 1463176728.28232503 Multipole moments (8.92576s) started
T02 << 1463176728.30200911 Multipole moments (8.94544s) stopped
T02 >> 1463176728.30203509 Normalize (4.02833s) started
T02 << 1463176728.30850005 Normalize (4.03480s) stopped
T02 >> 1463176728.30854988 Mix (246.66580s) started
T02 << 1463176728.71826601 Mix (247.07552s) stopped
T02 << 1463176728.71832490 Density (11986.71147s) stopped
T02 >> 1463176728.71835399 Hamiltonian (33935.14492s) started
T02 >> 1463176728.71836996 vbar (15.22378s) started
T02 << 1463176728.74106002 vbar (15.24647s) stopped
T02 >> 1463176728.74116206 XC 3D grid (17510.99922s) started
T02 >> 1463176729.20942497 van der Waals (16943.12935s) started
T02 >> 1463176729.31399298 semilocal (3407.07218s) started
T02 << 1463176734.81476593 semilocal (3412.57295s) stopped
T02 >> 1463176734.88472295 redistribute (1729.02411s) started
T02 << 1463176735.77367902 redistribute (1729.91306s) stopped
T02 >> 1463176735.77380395 libvdwxc nonlocal (11695.50285s) started
T02 << 1463176754.47024107 libvdwxc nonlocal (11714.19928s) stopped
T02 >> 1463176754.47031307 redistribute (1729.91310s) started
T02 << 1463176756.51021695 redistribute (1731.95300s) stopped
T02 << 1463176756.51149988 van der Waals (16970.43143s) stopped
T02 << 1463176756.92874908 XC 3D grid (17539.18680s) stopped
T02 >> 1463176756.92879009 Poisson (3086.91816s) started
T02 << 1463176761.32632208 Poisson (3091.31569s) stopped
T02 >> 1463176761.32640791 Hartree integrate/restrict (241.01807s) started
T02 << 1463176761.36192703 Hartree integrate/restrict (241.05359s) stopped
T02 >> 1463176761.36199903 Hartree integrate/restrict (241.05364s) started
T02 << 1463176761.70091009 Hartree integrate/restrict (241.39255s) stopped
T02 >> 1463176761.70100689 Atomic (6974.60666s) started
T02 >> 1463176761.70410490 XC Correction (0.02367s) started
T02 << 1463176761.70412493 XC Correction (0.02369s) stopped
T02 << 1463176774.74950409 Atomic (6987.65516s) stopped
T02 >> 1463176774.74963403 Communicate (6106.18919s) started
T02 << 1463176790.71223402 Communicate (6122.15179s) stopped
T02 << 1463176790.71227002 Hamiltonian (33997.13883s) stopped
T02 >> 1463176790.71229506 LCAO eigensolver (53965.34377s) started
T02 >> 1463176790.71230698 Potential matrix (1122.44879s) started
T02 << 1463176792.13994503 Potential matrix (1123.87643s) stopped
T02 >> 1463176792.14001203 DistributedAtomicCorrection (626.23636s) started
T02 << 1463176792.93657207 DistributedAtomicCorrection (627.03292s) stopped
T02 >> 1463176792.93666291 Distribute overlap matrix (5722.66501s) started
T02 >> 1463176792.93668795 blocked summation (4699.93087s) started
T02 << 1463176800.70189905 blocked summation (4707.69608s) stopped
T02 >> 1463176800.71168590 Scalapack redistribute (1015.19291s) started
T02 << 1463176800.99784207 Scalapack redistribute (1015.47906s) stopped
T02 << 1463176800.99794006 Distribute overlap matrix (5730.72628s) stopped
T02 >> 1463176801.00199103 Blacs Orbital Layouts (44291.79017s) started
T02 >> 1463176801.00962090 General diagonalize (44050.60253s) started
T02 << 1463176858.04340506 General diagonalize (44107.63631s) stopped
T02 >> 1463176858.04344893 Redistribute coefs (3.88262s) started
T02 << 1463176858.04809403 Redistribute coefs (3.88726s) stopped
T02 >> 1463176858.04813290 Send coefs to domains (230.58190s) started
T02 << 1463176858.20246601 Send coefs to domains (230.73624s) stopped
T02 << 1463176858.20264506 Blacs Orbital Layouts (44348.99083s) stopped
T02 >> 1463176858.20268512 Calculate projections (2198.39123s) started
T02 << 1463176860.96383595 Calculate projections (2201.15238s) stopped
T02 << 1463176860.96417499 LCAO eigensolver (54035.59565s) stopped
T02 << 1463176862.20745206 SCF-cycle (100967.97055s) stopped
T02 >> 1463176866.76354504 Force calculation (13150.54546s) started
T02 >> 1463176866.76357794 LCAO forces (10585.73122s) started
T02 >> 1463176866.76391506 Initial (0.00342s) started
T02 << 1463176866.76392603 Initial (0.00343s) stopped
T02 >> 1463176866.77157807 Get density matrix (5643.56482s) started
T02 << 1463176875.98186707 Get density matrix (5652.77511s) stopped
T02 >> 1463176875.98193097 Potential (1465.43044s) started
T02 << 1463176885.61451292 Potential (1475.06302s) stopped
T02 >> 1463176885.61456990 Get density matrix (5652.77516s) started
T02 << 1463176913.67789197 Get density matrix (5680.83849s) stopped
T02 >> 1463176913.67795706 Prepare TCI loop (432.28085s) started
T02 >> 1463176913.67843795 Get neighbors (329.78402s) started
T02 << 1463176915.77211690 Get neighbors (331.87770s) stopped
T02 >> 1463176915.77275205 broadcast dH (102.31796s) started
T02 << 1463176917.10750008 broadcast dH (103.65270s) stopped
T02 << 1463176917.10754395 Prepare TCI loop (435.71044s) stopped
T02 >> 1463176917.10756397 Not so complicated loop (976.26237s) started
T02 << 1463176923.44724488 Not so complicated loop (982.60205s) stopped
T02 >> 1463176923.57286596 Complicated loop (2044.72777s) started
T02 << 1463176937.04797196 Complicated loop (2058.20288s) stopped
T02 >> 1463176937.06390595 Wait for sum (0.01657s) started
T02 << 1463176937.06399798 Wait for sum (0.01666s) stopped
T02 << 1463176937.06401300 LCAO forces (10656.03166s) stopped
T02 << 1463176955.54246211 Force calculation (13239.32438s) stopped
T02 >> 1463176955.56126809 Initialization (22812.98086s) started
T02 << 1463176955.56144810 Initialization (22812.98104s) stopped
T02 >> 1463176955.56175089 Initialization (22812.98105s) started
T02 << 1463176955.56188607 Initialization (22812.98119s) stopped
T02 >> 1463176955.56201696 Initialization (22812.98120s) started
T02 << 1463176955.56214905 Initialization (22812.98133s) stopped
T02 >> 1463176975.86295509 Initialization (22812.98135s) started
T02 >> 1463176975.97985911 Basic WFS set positions (23.12831s) started
T02 >> 1463176975.97988391 Redistribute (0.05778s) started
T02 << 1463176975.98001790 Redistribute (0.05791s) stopped
T02 << 1463176976.16252303 Basic WFS set positions (23.31098s) stopped
T02 >> 1463176976.16259694 Basis functions set positions (351.82383s) started
T02 << 1463176978.70601106 Basis functions set positions (354.36724s) stopped
T02 >> 1463176978.70949888 TCI: Calculate S, T, P (3325.36430s) started
T02 << 1463177001.92720199 TCI: Calculate S, T, P (3348.58201s) stopped
T02 >> 1463177001.92732096 blocked summation (6758.91862s) started
T02 << 1463177064.82871699 blocked summation (6821.82001s) stopped
T02 >> 1463177064.83855796 Scalapack redistribute (792.05604s) started
T02 << 1463177066.43660307 Scalapack redistribute (793.65408s) stopped
T02 >> 1463177066.43757200 blocked summation (6821.82004s) started
T02 << 1463177067.45041203 blocked summation (6822.83288s) stopped
T02 >> 1463177067.46015906 Scalapack redistribute (793.65414s) started
T02 << 1463177067.74305701 Scalapack redistribute (793.93704s) stopped
T02 >> 1463177067.74503493 Redistribute (0.22738s) started
T02 << 1463177067.74581909 Redistribute (0.22816s) stopped
T02 >> 1463177069.60866189 Redistribute (0.22818s) started
T02 << 1463177069.60926700 Redistribute (0.22879s) stopped
T02 >> 1463177069.62271190 LCAO WFS Initialize (11252.90671s) started
T02 >> 1463177069.62277603 Density initialize from wavefunctions (2192.37831s) started
T02 >> 1463177069.62978411 Calculate density matrix (1503.50156s) started
T02 << 1463177079.53269005 Calculate density matrix (1513.40447s) stopped
T02 >> 1463177079.53274298 Construct density (201.43123s) started
T02 << 1463177080.85428190 Construct density (202.75277s) stopped
T02 >> 1463177080.86852694 Symmetrize density (0.01225s) started
T02 << 1463177080.86858106 Symmetrize density (0.01230s) stopped
T02 << 1463177084.18031096 Density initialize from wavefunctions (2206.93585s) stopped
T02 >> 1463177084.18076992 Hamiltonian (9059.49802s) started
T02 >> 1463177084.18078995 vbar (3.66779s) started
T02 << 1463177084.20345306 vbar (3.69045s) stopped
T02 >> 1463177084.20358205 XC 3D grid (4221.46742s) started
T02 >> 1463177084.68378305 van der Waals (4084.30131s) started
T02 >> 1463177084.79231095 semilocal (829.23877s) started
T02 << 1463177090.24815702 semilocal (834.69461s) stopped
T02 >> 1463177090.31453609 redistribute (406.75777s) started
T02 << 1463177091.23399091 redistribute (407.67722s) stopped
T02 >> 1463177091.23404193 libvdwxc nonlocal (2821.45901s) started
T02 << 1463177110.11170197 libvdwxc nonlocal (2840.33667s) stopped
T02 >> 1463177110.11175299 redistribute (407.67726s) started
T02 << 1463177111.80614710 redistribute (409.37165s) stopped
T02 << 1463177111.80802798 van der Waals (4111.42556s) stopped
T02 << 1463177112.21748805 XC 3D grid (4249.48133s) stopped
T02 >> 1463177112.21754003 Poisson (1519.69884s) started
T02 << 1463177121.80395699 Poisson (1529.28526s) stopped
T02 >> 1463177121.80405688 Hartree integrate/restrict (58.42207s) started
T02 << 1463177121.84557295 Hartree integrate/restrict (58.46359s) stopped
T02 >> 1463177121.84562993 Hartree integrate/restrict (58.46362s) started
T02 << 1463177122.18082595 Hartree integrate/restrict (58.79882s) stopped
T02 >> 1463177122.18091989 Atomic (1754.32285s) started
T02 >> 1463177122.18519807 XC Correction (0.00599s) started
T02 << 1463177122.18521690 XC Correction (0.00601s) stopped
T02 << 1463177135.09959292 Atomic (1767.24152s) stopped
T02 >> 1463177135.09985995 Communicate (1501.83688s) started
T02 << 1463177150.95995307 Communicate (1517.69697s) stopped
T02 << 1463177150.95998406 Hamiltonian (9126.27723s) stopped
T02 << 1463177150.95999694 LCAO WFS Initialize (11334.24399s) stopped
T02 << 1463177150.97274208 Initialization (22988.09114s) stopped
T02 >> 1463177151.00290394 SCF-cycle (100967.97057s) started
T02 >> 1463177151.00297093 LCAO eigensolver (54035.59567s) started
T02 >> 1463177151.00298500 Potential matrix (1123.87647s) started
T02 << 1463177152.41830897 Potential matrix (1125.29179s) stopped
T02 >> 1463177152.41841197 DistributedAtomicCorrection (627.03296s) started
T02 << 1463177153.22115397 DistributedAtomicCorrection (627.83570s) stopped
T02 >> 1463177153.22127104 Distribute overlap matrix (5730.72630s) started
T02 >> 1463177153.22129703 blocked summation (4707.69611s) started
T02 << 1463177160.81072092 blocked summation (4715.28554s) stopped
T02 >> 1463177160.82037091 Scalapack redistribute (1015.47912s) started
T02 << 1463177161.10227299 Scalapack redistribute (1015.76102s) stopped
T02 << 1463177161.10236597 Distribute overlap matrix (5738.60739s) stopped
T02 >> 1463177161.10684705 Blacs Orbital Layouts (44348.99085s) started
T02 >> 1463177161.11455297 General diagonalize (44107.63635s) started
T02 << 1463177219.28505802 General diagonalize (44165.80685s) stopped
T02 >> 1463177219.28511000 Redistribute coefs (3.88729s) started
T02 << 1463177219.29023194 Redistribute coefs (3.89241s) stopped
T02 >> 1463177219.29028296 Send coefs to domains (230.73628s) started
T02 << 1463177219.43473101 Send coefs to domains (230.88072s) stopped
T02 << 1463177219.43497705 Blacs Orbital Layouts (44407.31898s) stopped
T02 >> 1463177219.43501306 Calculate projections (2201.15244s) started
T02 << 1463177222.19578505 Calculate projections (2203.91321s) stopped
T02 << 1463177222.19615507 LCAO eigensolver (54106.78886s) stopped
T02 >> 1463177223.40208602 Density (11986.71149s) started
T02 >> 1463177223.40210199 Pseudo density (9901.08337s) started
T02 >> 1463177223.40529609 Calculate density matrix (9044.71005s) started
T02 << 1463177238.06874490 Calculate density matrix (9059.37350s) stopped
T02 >> 1463177238.06883597 Construct density (843.58494s) started
T02 << 1463177239.39424300 Construct density (844.91035s) stopped
T02 >> 1463177239.41104507 Symmetrize density (0.05205s) started
T02 << 1463177239.41111493 Symmetrize density (0.05212s) stopped
T02 << 1463177239.41340804 Pseudo density (9917.09468s) stopped
T02 >> 1463177239.41347504 Atomic density matrices (1825.51799s) started
T02 << 1463177242.33481002 Atomic density matrices (1828.43933s) stopped
T02 >> 1463177242.33486700 Multipole moments (8.94546s) started
T02 << 1463177242.35322905 Multipole moments (8.96382s) stopped
T02 >> 1463177242.35325408 Normalize (4.03483s) started
T02 << 1463177242.36050892 Normalize (4.04209s) stopped
T02 >> 1463177242.36056209 Mix (247.07557s) started
T02 << 1463177242.73306108 Mix (247.44807s) stopped
T02 << 1463177242.73311710 Density (12006.04252s) stopped
T02 >> 1463177242.73314404 Hamiltonian (33997.13884s) started
T02 >> 1463177242.73315907 vbar (15.24653s) started
T02 << 1463177242.76464200 vbar (15.27801s) stopped
T02 >> 1463177242.76479411 XC 3D grid (17539.18683s) started
T02 >> 1463177243.22599912 van der Waals (16970.43149s) started
T02 >> 1463177243.33361697 semilocal (3412.57304s) started
T02 << 1463177248.77553010 semilocal (3418.01495s) stopped
T02 >> 1463177248.84449697 redistribute (1731.95304s) started
T02 << 1463177249.78087807 redistribute (1732.88942s) stopped
T02 >> 1463177249.78105211 libvdwxc nonlocal (11714.19934s) started
T02 << 1463177268.65670204 libvdwxc nonlocal (11733.07499s) stopped
T02 >> 1463177268.65678692 redistribute (1732.88946s) started
T02 << 1463177270.25867295 redistribute (1734.49135s) stopped
T02 << 1463177270.26058006 van der Waals (16997.46607s) stopped
T02 << 1463177270.67525411 XC 3D grid (17567.09729s) stopped
T02 >> 1463177270.67530298 Poisson (3091.31576s) started
T02 << 1463177275.06768107 Poisson (3095.70814s) stopped
T02 >> 1463177275.06777906 Hartree integrate/restrict (241.39259s) started
T02 << 1463177275.11339307 Hartree integrate/restrict (241.43820s) stopped
T02 >> 1463177275.11349607 Hartree integrate/restrict (241.43826s) started
T02 << 1463177275.45121694 Hartree integrate/restrict (241.77598s) stopped
T02 >> 1463177275.45130610 Atomic (6987.65518s) started
T02 >> 1463177275.45519400 XC Correction (0.02371s) started
T02 << 1463177275.45522499 XC Correction (0.02374s) stopped
T02 << 1463177288.43314695 Atomic (7000.63702s) stopped
T02 >> 1463177288.43332100 Communicate (6122.15182s) started
T02 << 1463177304.19699597 Communicate (6137.91549s) stopped
T02 << 1463177304.19704008 Hamiltonian (34058.60274s) stopped
T02 >> 1463177304.19706798 LCAO eigensolver (54106.78887s) started
T02 >> 1463177304.19708300 Potential matrix (1125.29185s) started
T02 << 1463177305.61299801 Potential matrix (1126.70777s) stopped
T02 >> 1463177305.61310101 DistributedAtomicCorrection (627.83574s) started
T02 << 1463177306.43536210 DistributedAtomicCorrection (628.65800s) stopped
T02 >> 1463177306.43548703 Distribute overlap matrix (5738.60740s) started
T02 >> 1463177306.43551302 blocked summation (4715.28558s) started
T02 << 1463177313.96197200 blocked summation (4722.81203s) stopped
T02 >> 1463177313.97162390 Scalapack redistribute (1015.76109s) started
T02 << 1463177314.25985289 Scalapack redistribute (1016.04932s) stopped
T02 << 1463177314.25995588 Distribute overlap matrix (5746.43187s) stopped
T02 >> 1463177314.26454091 Blacs Orbital Layouts (44407.31900s) started
T02 >> 1463177314.27226210 General diagonalize (44165.80689s) started
T02 << 1463177370.57795000 General diagonalize (44222.11258s) stopped
T02 >> 1463177370.57800293 Redistribute coefs (3.89245s) started
T02 << 1463177370.58311796 Redistribute coefs (3.89757s) stopped
T02 >> 1463177370.58316708 Send coefs to domains (230.88080s) started
T02 << 1463177370.72467804 Send coefs to domains (231.02231s) stopped
T02 << 1463177370.72493696 Blacs Orbital Layouts (44463.77939s) stopped
T02 >> 1463177370.72498298 Calculate projections (2203.91327s) started
T02 << 1463177373.48249507 Calculate projections (2206.67078s) stopped
T02 << 1463177373.48286700 LCAO eigensolver (54176.07467s) stopped
T02 >> 1463177374.69632912 Density (12006.04253s) started
T02 >> 1463177374.69634604 Pseudo density (9917.09473s) started
T02 >> 1463177374.69887996 Calculate density matrix (9059.37356s) started
T02 << 1463177389.02717090 Calculate density matrix (9073.70185s) stopped
T02 >> 1463177389.02726507 Construct density (844.91042s) started
T02 << 1463177390.34898496 Construct density (846.23214s) stopped
T02 >> 1463177390.36530089 Symmetrize density (0.05214s) started
T02 << 1463177390.36537004 Symmetrize density (0.05221s) stopped
T02 << 1463177390.36765003 Pseudo density (9932.76604s) stopped
T02 >> 1463177390.36771703 Atomic density matrices (1828.43935s) started
T02 << 1463177393.26751399 Atomic density matrices (1831.33915s) stopped
T02 >> 1463177393.26756907 Multipole moments (8.96384s) started
T02 << 1463177393.28594804 Multipole moments (8.98222s) stopped
T02 >> 1463177393.28597307 Normalize (4.04213s) started
T02 << 1463177393.29207397 Normalize (4.04823s) stopped
T02 >> 1463177393.29212093 Mix (247.44813s) started
T02 << 1463177393.65178609 Mix (247.80779s) stopped
T02 << 1463177393.65184903 Density (12024.99805s) stopped
T02 >> 1463177393.65187812 Hamiltonian (34058.60275s) started
T02 >> 1463177393.65189290 vbar (15.27810s) started
T02 << 1463177393.67341208 vbar (15.29962s) stopped
T02 >> 1463177393.67352891 XC 3D grid (17567.09733s) started
T02 >> 1463177394.19981408 van der Waals (16997.46614s) started
T02 >> 1463177394.30798197 semilocal (3418.01500s) started
T02 << 1463177399.67810297 semilocal (3423.38512s) stopped
T02 >> 1463177399.74586701 redistribute (1734.49139s) started
T02 << 1463177400.75708508 redistribute (1735.50261s) stopped
T02 >> 1463177400.75725698 libvdwxc nonlocal (11733.07504s) started
T02 << 1463177419.20912099 libvdwxc nonlocal (11751.52691s) stopped
T02 >> 1463177419.20919394 redistribute (1735.50265s) started
T02 << 1463177420.86373091 redistribute (1737.15718s) stopped
T02 << 1463177420.86530399 van der Waals (17024.13163s) stopped
T02 << 1463177421.27825689 XC 3D grid (17594.70206s) stopped
T02 >> 1463177421.27830696 Poisson (3095.70821s) started
T02 << 1463177427.17073488 Poisson (3101.60064s) stopped
T02 >> 1463177427.17081094 Hartree integrate/restrict (241.77602s) started
T02 << 1463177427.21467090 Hartree integrate/restrict (241.81988s) stopped
T02 >> 1463177427.21472406 Hartree integrate/restrict (241.81991s) started
T02 << 1463177427.54278111 Hartree integrate/restrict (242.14797s) stopped
T02 >> 1463177427.54287505 Atomic (7000.63705s) started
T02 >> 1463177427.54641700 XC Correction (0.02375s) started
T02 << 1463177427.54644895 XC Correction (0.02379s) stopped
T02 << 1463177440.50284791 Atomic (7013.59702s) stopped
T02 >> 1463177440.50299692 Communicate (6137.91552s) started
T02 << 1463177456.51084304 Communicate (6153.92337s) stopped
T02 << 1463177456.51086807 Hamiltonian (34121.46174s) stopped
T02 >> 1463177456.51089001 LCAO eigensolver (54176.07469s) started
T02 >> 1463177456.51090193 Potential matrix (1126.70783s) started
T02 << 1463177457.93004608 Potential matrix (1128.12697s) stopped
T02 >> 1463177457.93013310 DistributedAtomicCorrection (628.65805s) started
T02 << 1463177458.74184990 DistributedAtomicCorrection (629.46976s) stopped
T02 >> 1463177458.74196911 Distribute overlap matrix (5746.43189s) started
T02 >> 1463177458.74199390 blocked summation (4722.81207s) started
T02 << 1463177466.33082294 blocked summation (4730.40090s) stopped
T02 >> 1463177466.34104300 Scalapack redistribute (1016.04937s) started
T02 << 1463177466.63875008 Scalapack redistribute (1016.34708s) stopped
T02 << 1463177466.63883209 Distribute overlap matrix (5754.32875s) stopped
T02 >> 1463177466.64328194 Blacs Orbital Layouts (44463.77941s) started
T02 >> 1463177466.65125489 General diagonalize (44222.11263s) started
T02 << 1463177525.48313808 General diagonalize (44280.94451s) stopped
T02 >> 1463177525.48319101 Redistribute coefs (3.89761s) started
T02 << 1463177525.48838806 Redistribute coefs (3.90280s) stopped
T02 >> 1463177525.48843503 Send coefs to domains (231.02238s) started
T02 << 1463177525.61537004 Send coefs to domains (231.14932s) stopped
T02 << 1463177525.61561608 Blacs Orbital Layouts (44522.75175s) stopped
T02 >> 1463177525.61566591 Calculate projections (2206.67084s) started
T02 << 1463177528.37585092 Calculate projections (2209.43102s) stopped
T02 << 1463177528.37622094 LCAO eigensolver (54247.94002s) stopped
T02 >> 1463177529.60368490 Density (12024.99806s) started
T02 >> 1463177529.60370207 Pseudo density (9932.76609s) started
T02 >> 1463177529.60717010 Calculate density matrix (9073.70192s) started
T02 << 1463177544.37677908 Calculate density matrix (9088.47153s) stopped
T02 >> 1463177544.37684488 Construct density (846.23220s) started
T02 << 1463177545.70655394 Construct density (847.56191s) stopped
T02 >> 1463177545.72331810 Symmetrize density (0.05223s) started
T02 << 1463177545.72338510 Symmetrize density (0.05229s) stopped
T02 << 1463177545.72568703 Pseudo density (9948.88808s) stopped
T02 >> 1463177545.72575688 Atomic density matrices (1831.33918s) started
T02 << 1463177548.55376506 Atomic density matrices (1834.16719s) stopped
T02 >> 1463177548.55382299 Multipole moments (8.98224s) started
T02 << 1463177548.57394004 Multipole moments (9.00235s) stopped
T02 >> 1463177548.57396507 Normalize (4.04826s) started
T02 << 1463177548.58036399 Normalize (4.05466s) stopped
T02 >> 1463177548.58041096 Mix (247.80785s) started
T02 << 1463177548.96522593 Mix (248.19267s) stopped
T02 << 1463177548.96527600 Density (12044.35965s) stopped
T02 >> 1463177548.96530199 Hamiltonian (34121.46175s) started
T02 >> 1463177548.96531606 vbar (15.29969s) started
T02 << 1463177548.98238707 vbar (15.31676s) stopped
T02 >> 1463177548.98247910 XC 3D grid (17594.70210s) started
T02 >> 1463177549.46994591 van der Waals (17024.13170s) started
T02 >> 1463177549.57841802 semilocal (3423.38522s) started
T02 << 1463177555.03749299 semilocal (3428.84429s) stopped
T02 >> 1463177555.10446310 redistribute (1737.15724s) started
T02 << 1463177556.00650096 redistribute (1738.05928s) stopped
T02 >> 1463177556.00662899 libvdwxc nonlocal (11751.52696s) started
T02 << 1463177574.41483688 libvdwxc nonlocal (11769.93517s) stopped
T02 >> 1463177574.41490102 redistribute (1738.05931s) started
T02 << 1463177576.32632208 redistribute (1739.97074s) stopped
T02 << 1463177576.32781410 van der Waals (17050.98957s) stopped
T02 << 1463177576.74038005 XC 3D grid (17622.46000s) stopped
T02 >> 1463177576.74042296 Poisson (3101.60070s) started
T02 << 1463177581.17798305 Poisson (3106.03826s) stopped
T02 >> 1463177581.17806602 Hartree integrate/restrict (242.14801s) started
T02 << 1463177581.21641588 Hartree integrate/restrict (242.18636s) stopped
T02 >> 1463177581.21654010 Hartree integrate/restrict (242.18646s) started
T02 << 1463177581.56069589 Hartree integrate/restrict (242.53061s) stopped
T02 >> 1463177581.56077194 Atomic (7013.59705s) started
T02 >> 1463177581.56374192 XC Correction (0.02380s) started
T02 << 1463177581.56376004 XC Correction (0.02382s) stopped
T02 << 1463177594.48255706 Atomic (7026.51883s) stopped
T02 >> 1463177594.48269010 Communicate (6153.92339s) started
T02 << 1463177610.32733607 Communicate (6169.76803s) stopped
T02 << 1463177610.32736301 Hamiltonian (34182.82382s) stopped
T02 >> 1463177610.32738400 LCAO eigensolver (54247.94004s) started
T02 >> 1463177610.32739592 Potential matrix (1128.12702s) started
T02 << 1463177611.74238992 Potential matrix (1129.54201s) stopped
T02 >> 1463177611.74246001 DistributedAtomicCorrection (629.46981s) started
T02 << 1463177612.54259801 DistributedAtomicCorrection (630.26995s) stopped
T02 >> 1463177612.54267812 Distribute overlap matrix (5754.32876s) started
T02 >> 1463177612.54270005 blocked summation (4730.40094s) started
T02 << 1463177620.38480401 blocked summation (4738.24304s) stopped
T02 >> 1463177620.39408302 Scalapack redistribute (1016.34712s) started
T02 << 1463177620.69013000 Scalapack redistribute (1016.64317s) stopped
T02 << 1463177620.69021511 Distribute overlap matrix (5762.47630s) stopped
T02 >> 1463177620.69440889 Blacs Orbital Layouts (44522.75177s) started
T02 >> 1463177620.70210290 General diagonalize (44280.94455s) started
T02 << 1463177678.93978906 General diagonalize (44339.18223s) stopped
T02 >> 1463177678.93983102 Redistribute coefs (3.90284s) started
T02 << 1463177678.94468188 Redistribute coefs (3.90769s) stopped
T02 >> 1463177678.94472289 Send coefs to domains (231.14936s) started
T02 << 1463177679.05463409 Send coefs to domains (231.25927s) stopped
T02 << 1463177679.05489206 Blacs Orbital Layouts (44581.11225s) stopped
T02 >> 1463177679.05493212 Calculate projections (2209.43108s) started
T02 << 1463177681.81989098 Calculate projections (2212.19604s) stopped
T02 << 1463177681.82023501 LCAO eigensolver (54319.43289s) stopped
T02 >> 1463177683.04394293 Density (12044.35967s) started
T02 >> 1463177683.04395795 Pseudo density (9948.88813s) started
T02 >> 1463177683.04635000 Calculate density matrix (9088.47157s) started
T02 << 1463177698.35866094 Calculate density matrix (9103.78388s) stopped
T02 >> 1463177698.35872889 Construct density (847.56196s) started
T02 << 1463177699.68598700 Construct density (848.88922s) stopped
T02 >> 1463177699.70267105 Symmetrize density (0.05231s) started
T02 << 1463177699.70274091 Symmetrize density (0.05238s) stopped
T02 << 1463177699.70503402 Pseudo density (9965.54921s) stopped
T02 >> 1463177699.70510292 Atomic density matrices (1834.16722s) started
T02 << 1463177702.56004500 Atomic density matrices (1837.02216s) stopped
T02 >> 1463177702.56010008 Multipole moments (9.00237s) started
T02 << 1463177702.57788610 Multipole moments (9.02016s) stopped
T02 >> 1463177702.57791305 Normalize (4.05469s) started
T02 << 1463177702.58406496 Normalize (4.06085s) stopped
T02 >> 1463177702.58411193 Mix (248.19272s) started
T02 << 1463177703.01272607 Mix (248.62133s) stopped
T02 << 1463177703.01278090 Density (12064.32851s) stopped
T02 >> 1463177703.01280904 Hamiltonian (34182.82383s) started
T02 >> 1463177703.01282406 vbar (15.31681s) started
T02 << 1463177703.04099393 vbar (15.34498s) stopped
T02 >> 1463177703.04111290 XC 3D grid (17622.46003s) started
T02 >> 1463177703.49185705 van der Waals (17050.98963s) started
T02 >> 1463177703.59854007 semilocal (3428.84436s) started
T02 << 1463177709.05271196 semilocal (3434.29853s) stopped
T02 >> 1463177709.12078595 redistribute (1739.97080s) started
T02 << 1463177710.03525901 redistribute (1740.88527s) stopped
T02 >> 1463177710.03538203 libvdwxc nonlocal (11769.93521s) started
T02 << 1463177728.35823607 libvdwxc nonlocal (11788.25807s) stopped
T02 >> 1463177728.35829496 redistribute (1740.88531s) started
T02 << 1463177730.16345000 redistribute (1742.69046s) stopped
T02 << 1463177730.16517496 van der Waals (17077.66295s) stopped
T02 << 1463177730.58063102 XC 3D grid (17649.99955s) stopped
T02 >> 1463177730.58067799 Poisson (3106.03832s) started
T02 << 1463177735.00069904 Poisson (3110.45834s) stopped
T02 >> 1463177735.00076294 Hartree integrate/restrict (242.53064s) started
T02 << 1463177735.03957105 Hartree integrate/restrict (242.56945s) stopped
T02 >> 1463177735.03963804 Hartree integrate/restrict (242.56950s) started
T02 << 1463177735.41917491 Hartree integrate/restrict (242.94904s) stopped
T02 >> 1463177735.41925311 Atomic (7026.51885s) started
T02 >> 1463177735.42225695 XC Correction (0.02383s) started
T02 << 1463177735.42228293 XC Correction (0.02386s) stopped
T02 << 1463177748.05556011 Atomic (7039.15516s) stopped
T02 >> 1463177748.05569196 Communicate (6169.76805s) started
T02 << 1463177763.92157793 Communicate (6185.63394s) stopped
T02 << 1463177763.92161393 Hamiltonian (34243.73263s) stopped
T02 >> 1463177763.92163706 LCAO eigensolver (54319.43291s) started
T02 >> 1463177763.92164993 Potential matrix (1129.54205s) started
T02 << 1463177765.34286499 Potential matrix (1130.96327s) stopped
T02 >> 1463177765.34293294 DistributedAtomicCorrection (630.26998s) started
T02 << 1463177766.14585400 DistributedAtomicCorrection (631.07290s) stopped
T02 >> 1463177766.14595103 Distribute overlap matrix (5762.47631s) started
T02 >> 1463177766.14597392 blocked summation (4738.24308s) started
T02 << 1463177773.73366690 blocked summation (4745.83077s) stopped
T02 >> 1463177773.74308109 Scalapack redistribute (1016.64322s) started
T02 << 1463177774.03678107 Scalapack redistribute (1016.93692s) stopped
T02 << 1463177774.03684497 Distribute overlap matrix (5770.36721s) stopped
T02 >> 1463177774.04110098 Blacs Orbital Layouts (44581.11227s) started
T02 >> 1463177774.04879189 General diagonalize (44339.18227s) started
T02 << 1463177829.71788502 General diagonalize (44394.85136s) stopped
T02 >> 1463177829.71793699 Redistribute coefs (3.90772s) started
T02 << 1463177829.72350502 Redistribute coefs (3.91329s) stopped
T02 >> 1463177829.72355294 Send coefs to domains (231.25934s) started
T02 << 1463177829.86808491 Send coefs to domains (231.40387s) stopped
T02 << 1463177829.86837196 Blacs Orbital Layouts (44636.93954s) stopped
T02 >> 1463177829.86842799 Calculate projections (2212.19610s) started
T02 << 1463177832.62841392 Calculate projections (2214.95608s) stopped
T02 << 1463177832.62882900 LCAO eigensolver (54388.14010s) stopped
T02 << 1463177833.85576296 SCF-cycle (101650.82343s) stopped
T02 >> 1463177838.49812388 Force calculation (13239.32440s) started
T02 >> 1463177838.49816203 LCAO forces (10656.03167s) started
T02 >> 1463177838.49850988 Initial (0.00344s) started
T02 << 1463177838.49852109 Initial (0.00345s) stopped
T02 >> 1463177838.50611901 Get density matrix (5680.83852s) started
T02 << 1463177847.74920297 Get density matrix (5690.08161s) stopped
T02 >> 1463177847.74925995 Potential (1475.06306s) started
T02 << 1463177857.33942699 Potential (1484.65322s) stopped
T02 >> 1463177857.33950496 Get density matrix (5690.08165s) started
T02 << 1463177885.49961495 Get density matrix (5718.24176s) stopped
T02 >> 1463177885.49968910 Prepare TCI loop (435.71045s) started
T02 >> 1463177885.50020790 Get neighbors (331.87775s) started
T02 << 1463177887.87859011 Get neighbors (334.25613s) stopped
T02 >> 1463177887.87923908 broadcast dH (103.65273s) started
T02 << 1463177889.01042509 broadcast dH (104.78392s) stopped
T02 << 1463177889.01047397 Prepare TCI loop (439.22123s) stopped
T02 >> 1463177889.01049495 Not so complicated loop (982.60208s) started
T02 << 1463177895.86420608 Not so complicated loop (989.45580s) stopped
T02 >> 1463177896.01878309 Complicated loop (2058.20291s) started
T02 << 1463177910.14272499 Complicated loop (2072.32686s) stopped
T02 >> 1463177910.15348697 Wait for sum (0.01668s) started
T02 << 1463177910.15359807 Wait for sum (0.01679s) stopped
T02 << 1463177910.15361309 LCAO forces (10727.68712s) stopped
T02 << 1463177927.48822308 Force calculation (13328.31450s) stopped
T02 >> 1463177927.50823402 Initialization (22988.09116s) started
T02 << 1463177927.50846004 Initialization (22988.09138s) stopped
T02 >> 1463177927.50870991 Initialization (22988.09140s) started
T02 << 1463177927.50884795 Initialization (22988.09154s) stopped
T02 >> 1463177927.50898409 Initialization (22988.09156s) started
T02 << 1463177927.50911903 Initialization (22988.09169s) stopped
T02 >> 1463177947.83671808 Initialization (22988.09171s) started
T02 >> 1463177947.93105602 Basic WFS set positions (23.31103s) started
T02 >> 1463177947.93108511 Redistribute (0.05792s) started
T02 << 1463177947.93122911 Redistribute (0.05807s) stopped
T02 << 1463177948.11794591 Basic WFS set positions (23.49792s) stopped
T02 >> 1463177948.11799598 Basis functions set positions (354.36727s) started
T02 << 1463177950.62867689 Basis functions set positions (356.87795s) stopped
T02 >> 1463177950.63325500 TCI: Calculate S, T, P (3348.58204s) started
T02 << 1463177973.56794596 TCI: Calculate S, T, P (3371.51673s) stopped
T02 >> 1463177973.56809807 blocked summation (6822.83292s) started
T02 << 1463178030.95949101 blocked summation (6880.22431s) stopped
T02 >> 1463178030.96938396 Scalapack redistribute (793.93708s) started
T02 << 1463178038.14451599 Scalapack redistribute (801.11221s) stopped
T02 >> 1463178038.14547896 blocked summation (6880.22435s) started
T02 << 1463178039.05522799 blocked summation (6881.13410s) stopped
T02 >> 1463178039.06472111 Scalapack redistribute (801.11228s) started
T02 << 1463178039.49699211 Scalapack redistribute (801.54455s) stopped
T02 >> 1463178039.49942803 Redistribute (0.22881s) started
T02 << 1463178039.50026011 Redistribute (0.22964s) stopped
T02 >> 1463178041.47433901 Redistribute (0.22966s) started
T02 << 1463178041.47506309 Redistribute (0.23038s) stopped
T02 >> 1463178041.49359798 LCAO WFS Initialize (11334.24401s) started
T02 >> 1463178041.49366999 Density initialize from wavefunctions (2206.93590s) started
T02 >> 1463178041.49836898 Calculate density matrix (1513.40451s) started
T02 << 1463178051.38148308 Calculate density matrix (1523.28762s) stopped
T02 >> 1463178051.38156509 Construct density (202.75281s) started
T02 << 1463178052.70113993 Construct density (204.07239s) stopped
T02 >> 1463178052.71552110 Symmetrize density (0.01232s) started
T02 << 1463178052.71558809 Symmetrize density (0.01239s) stopped
T02 << 1463178055.98831511 Density initialize from wavefunctions (2221.43055s) stopped
T02 >> 1463178055.98877406 Hamiltonian (9126.27725s) started
T02 >> 1463178055.98879600 vbar (3.69053s) started
T02 << 1463178056.01777506 vbar (3.71951s) stopped
T02 >> 1463178056.01790810 XC 3D grid (4249.48137s) started
T02 >> 1463178056.50236893 van der Waals (4111.42567s) started
T02 >> 1463178056.60908890 semilocal (834.69467s) started
T02 << 1463178062.07048607 semilocal (840.15607s) stopped
T02 >> 1463178062.13957191 redistribute (409.37177s) started
T02 << 1463178063.04479694 redistribute (410.27699s) stopped
T02 >> 1463178063.04484797 libvdwxc nonlocal (2840.33670s) started
T02 << 1463178081.93191910 libvdwxc nonlocal (2859.22377s) stopped
T02 >> 1463178081.93197989 redistribute (410.27703s) started
T02 << 1463178083.55279589 redistribute (411.89785s) stopped
T02 << 1463178083.55415297 van der Waals (4138.47745s) stopped
T02 << 1463178083.97954202 XC 3D grid (4277.44300s) stopped
T02 >> 1463178083.97959208 Poisson (1529.28533s) started
T02 << 1463178093.58153296 Poisson (1538.88727s) stopped
T02 >> 1463178093.58170199 Hartree integrate/restrict (58.79886s) started
T02 << 1463178093.62244606 Hartree integrate/restrict (58.83961s) stopped
T02 >> 1463178093.62254310 Hartree integrate/restrict (58.83967s) started
T02 << 1463178093.95233107 Hartree integrate/restrict (59.16946s) stopped
T02 >> 1463178093.95245600 Atomic (1767.24154s) started
T02 >> 1463178093.95817995 XC Correction (0.00603s) started
T02 << 1463178093.95820999 XC Correction (0.00606s) stopped
T02 << 1463178106.96635890 Atomic (1780.25545s) stopped
T02 >> 1463178106.96662688 Communicate (1517.69699s) started
T02 << 1463178122.08559203 Communicate (1532.81595s) stopped
T02 << 1463178122.08562708 Hamiltonian (9192.37410s) stopped
T02 << 1463178122.08563995 LCAO WFS Initialize (11414.83605s) stopped
T02 << 1463178122.09868097 Initialization (23162.35367s) stopped
T02 >> 1463178122.12896490 SCF-cycle (101650.82345s) started
T02 >> 1463178122.12902999 LCAO eigensolver (54388.14012s) started
T02 >> 1463178122.12904406 Potential matrix (1130.96331s) started
T02 << 1463178123.55335402 Potential matrix (1132.38762s) stopped
T02 >> 1463178123.55345702 DistributedAtomicCorrection (631.07293s) started
T02 << 1463178124.35692811 DistributedAtomicCorrection (631.87641s) stopped
T02 >> 1463178124.35707092 Distribute overlap matrix (5770.36722s) started
T02 >> 1463178124.35709691 blocked summation (4745.83080s) started
T02 << 1463178132.05474591 blocked summation (4753.52845s) stopped
T02 >> 1463178132.06419396 Scalapack redistribute (1016.93695s) started
T02 << 1463178132.35740304 Scalapack redistribute (1017.23016s) stopped
T02 << 1463178132.35747290 Distribute overlap matrix (5778.36762s) stopped
T02 >> 1463178132.36214495 Blacs Orbital Layouts (44636.93956s) started
T02 >> 1463178132.37048197 General diagonalize (44394.85141s) started
T02 << 1463178189.12858391 General diagonalize (44451.60951s) stopped
T02 >> 1463178189.12863994 Redistribute coefs (3.91333s) started
T02 << 1463178189.13393807 Redistribute coefs (3.91863s) stopped
T02 >> 1463178189.13398790 Send coefs to domains (231.40392s) started
T02 << 1463178189.41778588 Send coefs to domains (231.68772s) stopped
T02 << 1463178189.41828704 Blacs Orbital Layouts (44693.99570s) stopped
T02 >> 1463178189.41832304 Calculate projections (2214.95615s) started
T02 << 1463178192.16916609 Calculate projections (2217.70699s) stopped
T02 << 1463178192.16954899 LCAO eigensolver (54458.18064s) stopped
T02 >> 1463178193.39043808 Density (12064.32852s) started
T02 >> 1463178193.39045501 Pseudo density (9965.54926s) started
T02 >> 1463178193.39303708 Calculate density matrix (9103.78393s) started
T02 << 1463178207.73338699 Calculate density matrix (9118.12428s) stopped
T02 >> 1463178207.73350692 Construct density (848.88929s) started
T02 << 1463178209.03911710 Construct density (850.19490s) stopped
T02 >> 1463178209.05305600 Symmetrize density (0.05240s) started
T02 << 1463178209.05312395 Symmetrize density (0.05247s) stopped
T02 << 1463178209.05508804 Pseudo density (9981.21389s) stopped
T02 >> 1463178209.05515599 Atomic density matrices (1837.02219s) started
T02 << 1463178211.97035098 Atomic density matrices (1839.93738s) stopped
T02 >> 1463178211.97040796 Multipole moments (9.02017s) started
T02 << 1463178211.98751807 Multipole moments (9.03729s) stopped
T02 >> 1463178211.98754311 Normalize (4.06088s) started
T02 << 1463178211.99347305 Normalize (4.06681s) stopped
T02 >> 1463178211.99360108 Mix (248.62138s) started
T02 << 1463178212.32289410 Mix (248.95068s) stopped
T02 << 1463178212.32298207 Density (12083.26106s) stopped
T02 >> 1463178212.32301807 Hamiltonian (34243.73265s) started
T02 >> 1463178212.32303596 vbar (15.34505s) started
T02 << 1463178212.35307288 vbar (15.37509s) stopped
T02 >> 1463178212.35314989 XC 3D grid (17649.99958s) started
T02 >> 1463178212.83087492 van der Waals (17077.66300s) started
T02 >> 1463178212.93907309 semilocal (3434.29862s) started
T02 << 1463178218.38069105 semilocal (3439.74024s) stopped
T02 >> 1463178218.44832397 redistribute (1742.69056s) started
T02 << 1463178219.40410900 redistribute (1743.64634s) stopped
T02 >> 1463178219.40427804 libvdwxc nonlocal (11788.25811s) started
T02 << 1463178238.18728995 libvdwxc nonlocal (11807.04112s) stopped
T02 >> 1463178238.18736196 redistribute (1743.64638s) started
T02 << 1463178239.76136303 redistribute (1745.22038s) stopped
T02 << 1463178239.76324391 van der Waals (17104.59536s) stopped
T02 << 1463178240.17420912 XC 3D grid (17677.82064s) stopped
T02 >> 1463178240.17426205 Poisson (3110.45838s) started
T02 << 1463178244.54856205 Poisson (3114.83268s) stopped
T02 >> 1463178244.54867601 Hartree integrate/restrict (242.94907s) started
T02 << 1463178244.59100199 Hartree integrate/restrict (242.99140s) stopped
T02 >> 1463178244.59109592 Hartree integrate/restrict (242.99147s) started
T02 << 1463178244.92057800 Hartree integrate/restrict (243.32095s) stopped
T02 >> 1463178244.92067099 Atomic (7039.15518s) started
T02 >> 1463178244.92437601 XC Correction (0.02387s) started
T02 << 1463178244.92440796 XC Correction (0.02390s) stopped
T02 << 1463178257.92048597 Atomic (7052.15500s) stopped
T02 >> 1463178257.92067099 Communicate (6185.63396s) started
T02 << 1463178273.21563411 Communicate (6200.92892s) stopped
T02 << 1463178273.21567607 Hamiltonian (34304.62530s) stopped
T02 >> 1463178273.21570206 LCAO eigensolver (54458.18066s) started
T02 >> 1463178273.21571708 Potential matrix (1132.38768s) started
T02 << 1463178274.64188790 Potential matrix (1133.81385s) stopped
T02 >> 1463178274.64199090 DistributedAtomicCorrection (631.87645s) started
T02 << 1463178275.44536090 DistributedAtomicCorrection (632.67982s) stopped
T02 >> 1463178275.44550800 Distribute overlap matrix (5778.36763s) started
T02 >> 1463178275.44553399 blocked summation (4753.52849s) started
T02 << 1463178283.14420891 blocked summation (4761.22716s) stopped
T02 >> 1463178283.15355992 Scalapack redistribute (1017.23020s) started
T02 << 1463178283.44526696 Scalapack redistribute (1017.52191s) stopped
T02 << 1463178283.44540501 Distribute overlap matrix (5786.36753s) stopped
T02 >> 1463178283.44966507 Blacs Orbital Layouts (44693.99572s) started
T02 >> 1463178283.45797491 General diagonalize (44451.60955s) started
T02 << 1463178340.14223003 General diagonalize (44508.29380s) stopped
T02 >> 1463178340.14227605 Redistribute coefs (3.91867s) started
T02 << 1463178340.14740491 Redistribute coefs (3.92380s) stopped
T02 >> 1463178340.14744496 Send coefs to domains (231.68780s) started
T02 << 1463178340.26013303 Send coefs to domains (231.80049s) stopped
T02 << 1463178340.26066804 Blacs Orbital Layouts (44750.80672s) stopped
T02 >> 1463178340.26070499 Calculate projections (2217.70705s) started
T02 << 1463178343.02647305 Calculate projections (2220.47282s) stopped
T02 << 1463178343.02691102 LCAO eigensolver (54527.99187s) stopped
T02 >> 1463178344.24307203 Density (12083.26108s) started
T02 >> 1463178344.24308610 Pseudo density (9981.21395s) started
T02 >> 1463178344.24636698 Calculate density matrix (9118.12436s) started
T02 << 1463178358.64128590 Calculate density matrix (9132.51928s) stopped
T02 >> 1463178358.64134002 Construct density (850.19496s) started
T02 << 1463178359.95691800 Construct density (851.51054s) stopped
T02 >> 1463178359.97357011 Symmetrize density (0.05249s) started
T02 << 1463178359.97362494 Symmetrize density (0.05254s) stopped
T02 << 1463178359.97592306 Pseudo density (9996.94678s) stopped
T02 >> 1463178359.97597909 Atomic density matrices (1839.93741s) started
T02 << 1463178362.86186099 Atomic density matrices (1842.82329s) stopped
T02 >> 1463178362.86191201 Multipole moments (9.03730s) started
T02 << 1463178362.87951589 Multipole moments (9.05491s) stopped
T02 >> 1463178362.87953901 Normalize (4.06691s) started
T02 << 1463178362.88686299 Normalize (4.07423s) stopped
T02 >> 1463178362.88691306 Mix (248.95076s) started
T02 << 1463178363.24050212 Mix (249.30435s) stopped
T02 << 1463178363.24056005 Density (12102.25857s) stopped
T02 >> 1463178363.24058795 Hamiltonian (34304.62532s) started
T02 >> 1463178363.24060202 vbar (15.37513s) started
T02 << 1463178363.26315093 vbar (15.39768s) stopped
T02 >> 1463178363.26334596 XC 3D grid (17677.82068s) started
T02 >> 1463178363.73370910 van der Waals (17104.59542s) started
T02 >> 1463178363.83835101 semilocal (3439.74029s) started
T02 << 1463178369.17443895 semilocal (3445.07638s) stopped
T02 >> 1463178369.24525189 redistribute (1745.22043s) started
T02 << 1463178370.29729700 redistribute (1746.27248s) stopped
T02 >> 1463178370.29742408 libvdwxc nonlocal (11807.04117s) started
T02 << 1463178388.69357491 libvdwxc nonlocal (11825.43732s) stopped
T02 >> 1463178388.69364500 redistribute (1746.27253s) started
T02 << 1463178390.53783989 redistribute (1748.11672s) stopped
T02 << 1463178390.53953099 van der Waals (17131.40124s) stopped
T02 << 1463178390.95232201 XC 3D grid (17705.50966s) stopped
T02 >> 1463178390.95236206 Poisson (3114.83277s) started
T02 << 1463178395.41170597 Poisson (3119.29212s) stopped
T02 >> 1463178395.41178203 Hartree integrate/restrict (243.32099s) started
T02 << 1463178395.45737505 Hartree integrate/restrict (243.36659s) stopped
T02 >> 1463178395.45742512 Hartree integrate/restrict (243.36662s) started
T02 << 1463178395.77874589 Hartree integrate/restrict (243.68794s) stopped
T02 >> 1463178395.77884412 Atomic (7052.15503s) started
T02 >> 1463178395.78234100 XC Correction (0.02392s) started
T02 << 1463178395.78237104 XC Correction (0.02395s) stopped
T02 << 1463178408.78878093 Atomic (7065.16497s) stopped
T02 >> 1463178408.78893304 Communicate (6200.92895s) started
T02 << 1463178424.47540998 Communicate (6216.61543s) stopped
T02 << 1463178424.47543812 Hamiltonian (34365.86017s) stopped
T02 >> 1463178424.47546101 LCAO eigensolver (54527.99189s) started
T02 >> 1463178424.47547412 Potential matrix (1133.81391s) started
T02 << 1463178425.90026402 Potential matrix (1135.23870s) stopped
T02 >> 1463178425.90035510 DistributedAtomicCorrection (632.67986s) started
T02 << 1463178426.70966291 DistributedAtomicCorrection (633.48917s) stopped
T02 >> 1463178426.70981002 Distribute overlap matrix (5786.36754s) started
T02 >> 1463178426.70983601 blocked summation (4761.22720s) started
T02 << 1463178434.38500595 blocked summation (4768.90237s) stopped
T02 >> 1463178434.39446807 Scalapack redistribute (1017.52199s) started
T02 << 1463178434.67216897 Scalapack redistribute (1017.79969s) stopped
T02 << 1463178434.67225289 Distribute overlap matrix (5794.32999s) stopped
T02 >> 1463178434.67730403 Blacs Orbital Layouts (44750.80674s) started
T02 >> 1463178434.68581104 General diagonalize (44508.29384s) started
T02 << 1463178490.51179099 General diagonalize (44564.11982s) stopped
T02 >> 1463178490.51183701 Redistribute coefs (3.92383s) started
T02 << 1463178490.51685095 Redistribute coefs (3.92884s) stopped
T02 >> 1463178490.51691389 Send coefs to domains (231.80052s) started
T02 << 1463178490.60457397 Send coefs to domains (231.88818s) stopped
T02 << 1463178490.60510111 Blacs Orbital Layouts (44806.73454s) stopped
T02 >> 1463178490.60513806 Calculate projections (2220.47287s) started
T02 << 1463178493.37992191 Calculate projections (2223.24765s) stopped
T02 << 1463178493.38033605 LCAO eigensolver (54596.89676s) stopped
T02 >> 1463178494.57787895 Density (12102.25858s) started
T02 >> 1463178494.57789397 Pseudo density (9996.94683s) started
T02 >> 1463178494.58085394 Calculate density matrix (9132.51932s) started
T02 << 1463178508.84662890 Calculate density matrix (9146.78509s) stopped
T02 >> 1463178508.84667993 Construct density (851.51058s) started
T02 << 1463178510.16861701 Construct density (852.83252s) stopped
T02 >> 1463178510.18538809 Symmetrize density (0.05256s) started
T02 << 1463178510.18544507 Symmetrize density (0.05262s) stopped
T02 << 1463178510.18771791 Pseudo density (10012.55665s) stopped
T02 >> 1463178510.18777108 Atomic density matrices (1842.82332s) started
T02 << 1463178513.09956694 Atomic density matrices (1845.73512s) stopped
T02 >> 1463178513.09962392 Multipole moments (9.05492s) started
T02 << 1463178513.11693811 Multipole moments (9.07224s) stopped
T02 >> 1463178513.11696291 Normalize (4.07427s) started
T02 << 1463178513.12335706 Normalize (4.08066s) stopped
T02 >> 1463178513.12339592 Mix (249.30441s) started
T02 << 1463178513.50799298 Mix (249.68900s) stopped
T02 << 1463178513.50803089 Density (12121.18873s) stopped
T02 >> 1463178513.50805807 Hamiltonian (34365.86018s) started
T02 >> 1463178513.50807405 vbar (15.39779s) started
T02 << 1463178513.52911711 vbar (15.41884s) stopped
T02 >> 1463178513.52921891 XC 3D grid (17705.50969s) started
T02 >> 1463178514.02074194 van der Waals (17131.40133s) started
T02 >> 1463178514.12615108 semilocal (3445.07647s) started
T02 << 1463178519.56173992 semilocal (3450.51206s) stopped
T02 >> 1463178519.63089895 redistribute (1748.11677s) started
T02 << 1463178520.56467509 redistribute (1749.05054s) stopped
T02 >> 1463178520.56487608 libvdwxc nonlocal (11825.43736s) started
T02 << 1463178539.23938489 libvdwxc nonlocal (11844.11187s) stopped
T02 >> 1463178539.23946500 redistribute (1749.05061s) started
T02 << 1463178540.82401395 redistribute (1750.63516s) stopped
T02 << 1463178540.82577801 van der Waals (17158.20637s) stopped
T02 << 1463178541.23547506 XC 3D grid (17733.21595s) stopped
T02 >> 1463178541.23552990 Poisson (3119.29217s) started
T02 << 1463178545.63233399 Poisson (3123.68897s) stopped
T02 >> 1463178545.63242793 Hartree integrate/restrict (243.68798s) started
T02 << 1463178545.67558599 Hartree integrate/restrict (243.73114s) stopped
T02 >> 1463178545.67564988 Hartree integrate/restrict (243.73118s) started
T02 << 1463178546.00169492 Hartree integrate/restrict (244.05722s) stopped
T02 >> 1463178546.00178409 Atomic (7065.16499s) started
T02 >> 1463178546.00529099 XC Correction (0.02396s) started
T02 << 1463178546.00532198 XC Correction (0.02399s) stopped
T02 << 1463178559.02048612 Atomic (7078.18369s) stopped
T02 >> 1463178559.02065301 Communicate (6216.61545s) started
T02 << 1463178574.47159791 Communicate (6232.06639s) stopped
T02 << 1463178574.47164202 Hamiltonian (34426.82376s) stopped
T02 >> 1463178574.47167110 LCAO eigensolver (54596.89678s) started
T02 >> 1463178574.47168493 Potential matrix (1135.23875s) started
T02 << 1463178575.89943290 Potential matrix (1136.66650s) stopped
T02 >> 1463178575.89953589 DistributedAtomicCorrection (633.48921s) started
T02 << 1463178576.70710993 DistributedAtomicCorrection (634.29678s) stopped
T02 >> 1463178576.70725703 Distribute overlap matrix (5794.33000s) started
T02 >> 1463178576.70728302 blocked summation (4768.90241s) started
T02 << 1463178584.52395201 blocked summation (4776.71908s) stopped
T02 >> 1463178584.53372598 Scalapack redistribute (1017.79974s) started
T02 << 1463178584.82475090 Scalapack redistribute (1018.09076s) stopped
T02 << 1463178584.82485199 Distribute overlap matrix (5802.44760s) stopped
T02 >> 1463178584.82877707 Blacs Orbital Layouts (44806.73456s) started
T02 >> 1463178584.83743811 General diagonalize (44564.11986s) started
T02 << 1463178639.40419507 General diagonalize (44618.68662s) stopped
T02 >> 1463178639.40424800 Redistribute coefs (3.92889s) started
T02 << 1463178639.40955901 Redistribute coefs (3.93420s) stopped
T02 >> 1463178639.40960693 Send coefs to domains (231.88823s) started
T02 << 1463178639.78776598 Send coefs to domains (232.26638s) stopped
T02 << 1463178639.78818989 Blacs Orbital Layouts (44861.69397s) stopped
T02 >> 1463178639.78824091 Calculate projections (2223.24770s) started
T02 << 1463178642.54434204 Calculate projections (2226.00380s) stopped
T02 << 1463178642.54472089 LCAO eigensolver (54664.96983s) stopped
T02 >> 1463178643.75844407 Density (12121.18875s) started
T02 >> 1463178643.75846004 Pseudo density (10012.55669s) started
T02 >> 1463178643.76096106 Calculate density matrix (9146.78513s) started
T02 << 1463178657.99024606 Calculate density matrix (9161.01442s) stopped
T02 >> 1463178657.99032092 Construct density (852.83257s) started
T02 << 1463178659.30021000 Construct density (854.14246s) stopped
T02 >> 1463178659.31435800 Symmetrize density (0.05264s) started
T02 << 1463178659.31442595 Symmetrize density (0.05271s) stopped
T02 << 1463178659.31639910 Pseudo density (10028.11463s) stopped
T02 >> 1463178659.31646705 Atomic density matrices (1845.73514s) started
T02 << 1463178662.30995202 Atomic density matrices (1848.72863s) stopped
T02 >> 1463178662.31000805 Multipole moments (9.07225s) started
T02 << 1463178662.32796097 Multipole moments (9.09021s) stopped
T02 >> 1463178662.32798600 Normalize (4.08069s) started
T02 << 1463178662.33369088 Normalize (4.08640s) stopped
T02 >> 1463178662.33381510 Mix (249.68904s) started
T02 << 1463178662.71997809 Mix (250.07521s) stopped
T02 << 1463178662.72004008 Density (12140.15034s) stopped
T02 >> 1463178662.72007203 Hamiltonian (34426.82377s) started
T02 >> 1463178662.72008801 vbar (15.41889s) started
T02 << 1463178662.74599791 vbar (15.44480s) stopped
T02 >> 1463178662.74607611 XC 3D grid (17733.21599s) started
T02 >> 1463178663.22086596 van der Waals (17158.20648s) started
T02 >> 1463178663.32675409 semilocal (3450.51213s) started
T02 << 1463178668.79475307 semilocal (3455.98013s) stopped
T02 >> 1463178668.86379290 redistribute (1750.63524s) started
T02 << 1463178669.76043200 redistribute (1751.53188s) stopped
T02 >> 1463178669.76060796 libvdwxc nonlocal (11844.11192s) started
T02 << 1463178688.75455594 libvdwxc nonlocal (11863.10587s) stopped
T02 >> 1463178688.75461507 redistribute (1751.53192s) started
T02 << 1463178690.36386609 redistribute (1753.14117s) stopped
T02 << 1463178690.36556005 van der Waals (17185.35117s) stopped
T02 << 1463178690.77345896 XC 3D grid (17761.24337s) stopped
T02 >> 1463178690.77351809 Poisson (3123.68904s) started
T02 << 1463178695.21557093 Poisson (3128.13109s) stopped
T02 >> 1463178695.21564603 Hartree integrate/restrict (244.05727s) started
T02 << 1463178695.26174307 Hartree integrate/restrict (244.10337s) stopped
T02 >> 1463178695.26179004 Hartree integrate/restrict (244.10340s) started
T02 << 1463178695.58975792 Hartree integrate/restrict (244.43136s) stopped
T02 >> 1463178695.58984303 Atomic (7078.18373s) started
T02 >> 1463178695.59335303 XC Correction (0.02401s) started
T02 << 1463178695.59338403 XC Correction (0.02404s) stopped
T02 << 1463178708.22419810 Atomic (7090.81808s) stopped
T02 >> 1463178708.22435308 Communicate (6232.06642s) started
T02 << 1463178723.84936404 Communicate (6247.69143s) stopped
T02 << 1463178723.84940100 Hamiltonian (34487.95310s) stopped
T02 >> 1463178723.84942603 LCAO eigensolver (54664.96985s) started
T02 >> 1463178723.84943891 Potential matrix (1136.66656s) started
T02 << 1463178725.27659011 Potential matrix (1138.09371s) stopped
T02 >> 1463178725.27667904 DistributedAtomicCorrection (634.29683s) started
T02 << 1463178726.07927108 DistributedAtomicCorrection (635.09942s) stopped
T02 >> 1463178726.07941103 Distribute overlap matrix (5802.44761s) started
T02 >> 1463178726.07943702 blocked summation (4776.71912s) started
T02 << 1463178733.71500611 blocked summation (4784.35469s) stopped
T02 >> 1463178733.72496796 Scalapack redistribute (1018.09082s) started
T02 << 1463178734.02474499 Scalapack redistribute (1018.39059s) stopped
T02 << 1463178734.02482295 Distribute overlap matrix (5810.39302s) stopped
T02 >> 1463178734.02892303 Blacs Orbital Layouts (44861.69399s) started
T02 >> 1463178734.03739905 General diagonalize (44618.68666s) started
T02 << 1463178789.31746507 General diagonalize (44673.96673s) stopped
T02 >> 1463178789.31751609 Redistribute coefs (3.93424s) started
T02 << 1463178789.32277012 Redistribute coefs (3.93949s) stopped
T02 >> 1463178789.32281899 Send coefs to domains (232.26644s) started
T02 << 1463178789.41297698 Send coefs to domains (232.35660s) stopped
T02 << 1463178789.41355491 Blacs Orbital Layouts (44917.07862s) stopped
T02 >> 1463178789.41359496 Calculate projections (2226.00386s) started
T02 << 1463178792.17132998 Calculate projections (2228.76160s) stopped
T02 << 1463178792.17169690 LCAO eigensolver (54733.29212s) stopped
T02 << 1463178793.38669896 SCF-cycle (102322.08118s) stopped
T02 >> 1463178797.80260205 Force calculation (13328.31453s) started
T02 >> 1463178797.80264592 LCAO forces (10727.68713s) started
T02 >> 1463178797.80299211 Initial (0.00347s) started
T02 << 1463178797.80300307 Initial (0.00348s) stopped
T02 >> 1463178797.81062794 Get density matrix (5718.24180s) started
T02 << 1463178808.13739109 Get density matrix (5728.56857s) stopped
T02 >> 1463178808.13744307 Potential (1484.65328s) started
T02 << 1463178817.80975389 Potential (1494.32559s) stopped
T02 >> 1463178817.80982399 Get density matrix (5728.56861s) started
T02 << 1463178846.00869107 Get density matrix (5756.76748s) stopped
T02 >> 1463178846.00877500 Prepare TCI loop (439.22125s) started
T02 >> 1463178846.00936294 Get neighbors (334.25619s) started
T02 << 1463178848.46184611 Get neighbors (336.70867s) stopped
T02 >> 1463178848.46216989 broadcast dH (104.78394s) started
T02 << 1463178849.51364589 broadcast dH (105.83542s) stopped
T02 << 1463178849.51373005 Prepare TCI loop (442.72620s) stopped
T02 >> 1463178849.51375103 Not so complicated loop (989.45584s) started
T02 << 1463178856.26709604 Not so complicated loop (996.20918s) stopped
T02 >> 1463178856.41767907 Complicated loop (2072.32690s) started
T02 << 1463178870.60833192 Complicated loop (2086.51756s) stopped
T02 >> 1463178870.62376189 Wait for sum (0.01681s) started
T02 << 1463178870.62385607 Wait for sum (0.01690s) stopped
T02 << 1463178870.62387109 LCAO forces (10800.50836s) stopped
T02 << 1463178888.02317810 Force calculation (13418.53511s) stopped
T02 >> 1463178888.04361200 Initialization (23162.35369s) started
T02 << 1463178888.04382896 Initialization (23162.35391s) stopped
T02 >> 1463178888.04410195 Initialization (23162.35393s) started
T02 << 1463178888.04424405 Initialization (23162.35407s) stopped
T02 >> 1463178888.04437995 Initialization (23162.35408s) started
T02 << 1463178888.04451799 Initialization (23162.35422s) stopped
T02 >> 1463178908.40122604 Initialization (23162.35424s) started
T02 >> 1463178908.46256399 Basic WFS set positions (23.49794s) started
T02 >> 1463178908.46259308 Redistribute (0.05808s) started
T02 << 1463178908.46273994 Redistribute (0.05823s) stopped
T02 << 1463178908.64433503 Basic WFS set positions (23.67972s) stopped
T02 >> 1463178908.64438891 Basis functions set positions (356.87799s) started
T02 << 1463178911.21372104 Basis functions set positions (359.44732s) stopped
T02 >> 1463178911.21843100 TCI: Calculate S, T, P (3371.51677s) started
T02 << 1463178935.60946798 TCI: Calculate S, T, P (3395.90781s) stopped
T02 >> 1463178935.60960388 blocked summation (6881.13414s) started
T02 << 1463178994.86326408 blocked summation (6940.38780s) stopped
T02 >> 1463178994.87333107 Scalapack redistribute (801.54461s) started
T02 << 1463178998.73199201 Scalapack redistribute (805.40327s) stopped
T02 >> 1463178998.73303199 blocked summation (6940.38784s) started
T02 << 1463178999.74793696 blocked summation (6941.40274s) stopped
T02 >> 1463178999.75670290 Scalapack redistribute (805.40333s) started
T02 << 1463179000.04574394 Scalapack redistribute (805.69237s) stopped
T02 >> 1463179000.04821396 Redistribute (0.23040s) started
T02 << 1463179000.04904389 Redistribute (0.23123s) stopped
T02 >> 1463179002.01695395 Redistribute (0.23125s) started
T02 << 1463179002.01764297 Redistribute (0.23193s) stopped
T02 >> 1463179002.03309011 LCAO WFS Initialize (11414.83607s) started
T02 >> 1463179002.03315496 Density initialize from wavefunctions (2221.43059s) started
T02 >> 1463179002.03814912 Calculate density matrix (1523.28768s) started
T02 << 1463179011.97941494 Calculate density matrix (1533.22894s) stopped
T02 >> 1463179011.97947907 Construct density (204.07245s) started
T02 << 1463179013.29698110 Construct density (205.38995s) stopped
T02 >> 1463179013.31144905 Symmetrize density (0.01240s) started
T02 << 1463179013.31151795 Symmetrize density (0.01247s) stopped
T02 << 1463179016.54209590 Density initialize from wavefunctions (2235.93953s) stopped
T02 >> 1463179016.54288292 Hamiltonian (9192.37411s) started
T02 >> 1463179016.54293108 vbar (3.71958s) started
T02 << 1463179016.57255292 vbar (3.74920s) stopped
T02 >> 1463179016.57265806 XC 3D grid (4277.44304s) started
T02 >> 1463179017.05928993 van der Waals (4138.47750s) started
T02 >> 1463179017.16420794 semilocal (840.15612s) started
T02 << 1463179022.64709306 semilocal (845.63901s) stopped
T02 >> 1463179022.71642208 redistribute (411.89791s) started
T02 << 1463179023.61237097 redistribute (412.79386s) stopped
T02 >> 1463179023.61242199 libvdwxc nonlocal (2859.22382s) started
T02 << 1463179042.56455588 libvdwxc nonlocal (2878.17595s) stopped
T02 >> 1463179042.56462097 redistribute (412.79390s) started
T02 << 1463179044.14891100 redistribute (414.37819s) stopped
T02 << 1463179044.15056109 van der Waals (4165.56877s) stopped
T02 << 1463179044.58666897 XC 3D grid (4305.45705s) stopped
T02 >> 1463179044.58671594 Poisson (1538.88741s) started
T02 << 1463179054.09890604 Poisson (1548.39960s) stopped
T02 >> 1463179054.09897590 Hartree integrate/restrict (59.16952s) started
T02 << 1463179054.13901496 Hartree integrate/restrict (59.20956s) stopped
T02 >> 1463179054.13906407 Hartree integrate/restrict (59.20959s) started
T02 << 1463179054.48109388 Hartree integrate/restrict (59.55162s) stopped
T02 >> 1463179054.48117089 Atomic (1780.25548s) started
T02 >> 1463179054.48515511 XC Correction (0.00607s) started
T02 << 1463179054.48517489 XC Correction (0.00609s) stopped
T02 << 1463179067.64745092 Atomic (1793.42176s) stopped
T02 >> 1463179067.64765096 Communicate (1532.81598s) started
T02 << 1463179082.67088604 Communicate (1547.83921s) stopped
T02 << 1463179082.67092299 Hamiltonian (9258.50215s) stopped
T02 << 1463179082.67093706 LCAO WFS Initialize (11495.47391s) stopped
T02 << 1463179082.68356895 Initialization (23336.63659s) stopped
T02 >> 1463179082.71142411 SCF-cycle (102322.08120s) started
T02 >> 1463179082.71148205 LCAO eigensolver (54733.29214s) started
T02 >> 1463179082.71149611 Potential matrix (1138.09376s) started
T02 << 1463179084.12331295 Potential matrix (1139.50558s) stopped
T02 >> 1463179084.12338305 DistributedAtomicCorrection (635.09946s) started
T02 << 1463179084.92452407 DistributedAtomicCorrection (635.90060s) stopped
T02 >> 1463179084.92463899 Distribute overlap matrix (5810.39304s) started
T02 >> 1463179084.92466307 blocked summation (4784.35472s) started
T02 << 1463179092.89032197 blocked summation (4792.32038s) stopped
T02 >> 1463179092.89978600 Scalapack redistribute (1018.39063s) started
T02 << 1463179093.19269204 Scalapack redistribute (1018.68354s) stopped
T02 << 1463179093.19277000 Distribute overlap matrix (5818.66117s) stopped
T02 >> 1463179093.19734693 Blacs Orbital Layouts (44917.07864s) started
T02 >> 1463179093.20573497 General diagonalize (44673.96677s) started
T02 << 1463179150.26914406 General diagonalize (44731.03018s) stopped
T02 >> 1463179150.26918697 Redistribute coefs (3.93953s) started
T02 << 1463179150.27368808 Redistribute coefs (3.94403s) stopped
T02 >> 1463179150.27372694 Send coefs to domains (232.35667s) started
T02 << 1463179150.51522708 Send coefs to domains (232.59817s) stopped
T02 << 1463179150.51558208 Blacs Orbital Layouts (44974.39688s) stopped
T02 >> 1463179150.51561403 Calculate projections (2228.76166s) started
T02 << 1463179153.28185892 Calculate projections (2231.52791s) stopped
T02 << 1463179153.28220105 LCAO eigensolver (54803.86286s) stopped
T02 >> 1463179154.50997210 Density (12140.15036s) started
T02 >> 1463179154.50998712 Pseudo density (10028.11469s) started
T02 >> 1463179154.51404405 Calculate density matrix (9161.01446s) started
T02 << 1463179168.83651996 Calculate density matrix (9175.33694s) stopped
T02 >> 1463179168.83656907 Construct density (854.14252s) started
T02 << 1463179170.15334892 Construct density (855.45930s) stopped
T02 >> 1463179170.16977906 Symmetrize density (0.05272s) started
T02 << 1463179170.16983390 Symmetrize density (0.05278s) stopped
T02 << 1463179170.17208910 Pseudo density (10043.77679s) stopped
T02 >> 1463179170.17214394 Atomic density matrices (1848.72866s) started
T02 << 1463179173.12227702 Atomic density matrices (1851.67879s) stopped
T02 >> 1463179173.12232709 Multipole moments (9.09022s) started
T02 << 1463179173.13964510 Multipole moments (9.10754s) stopped
T02 >> 1463179173.13966894 Normalize (4.08650s) started
T02 << 1463179173.14975691 Normalize (4.09658s) stopped
T02 >> 1463179173.14982009 Mix (250.07527s) started
T02 << 1463179173.53819609 Mix (250.46364s) stopped
T02 << 1463179173.53822803 Density (12159.17861s) stopped
T02 >> 1463179173.53825092 Hamiltonian (34487.95312s) started
T02 >> 1463179173.53826499 vbar (15.44484s) started
T02 << 1463179173.56237698 vbar (15.46895s) stopped
T02 >> 1463179173.56244612 XC 3D grid (17761.24342s) started
T02 >> 1463179174.05238795 van der Waals (17185.35127s) started
T02 >> 1463179174.16216803 semilocal (3455.98022s) started
T02 << 1463179179.59666991 semilocal (3461.41472s) stopped
T02 >> 1463179179.66184211 redistribute (1753.14126s) started
T02 << 1463179180.64548707 redistribute (1754.12490s) stopped
T02 >> 1463179180.64563489 libvdwxc nonlocal (11863.10591s) started
T02 << 1463179199.17974591 libvdwxc nonlocal (11881.64002s) stopped
T02 >> 1463179199.17980409 redistribute (1754.12495s) started
T02 << 1463179201.03958797 redistribute (1755.98473s) stopped
T02 << 1463179201.04108691 van der Waals (17212.33997s) stopped
T02 << 1463179201.45631909 XC 3D grid (17789.13729s) stopped
T02 >> 1463179201.45636106 Poisson (3128.13114s) started
T02 << 1463179205.84280896 Poisson (3132.51759s) stopped
T02 >> 1463179205.84290600 Hartree integrate/restrict (244.43140s) started
T02 << 1463179205.87990999 Hartree integrate/restrict (244.46841s) stopped
T02 >> 1463179205.87996292 Hartree integrate/restrict (244.46844s) started
T02 << 1463179206.21068501 Hartree integrate/restrict (244.79916s) stopped
T02 >> 1463179206.21077490 Atomic (7090.81811s) started
T02 >> 1463179206.21377301 XC Correction (0.02405s) started
T02 << 1463179206.21378994 XC Correction (0.02407s) stopped
T02 << 1463179219.35688210 Atomic (7103.96421s) stopped
T02 >> 1463179219.35702300 Communicate (6247.69145s) started
T02 << 1463179234.34539890 Communicate (6262.67983s) stopped
T02 << 1463179234.34543109 Hamiltonian (34548.76030s) stopped
T02 >> 1463179234.34545398 LCAO eigensolver (54803.86288s) started
T02 >> 1463179234.34546494 Potential matrix (1139.50562s) started
T02 << 1463179235.76656008 Potential matrix (1140.92671s) stopped
T02 >> 1463179235.76663303 DistributedAtomicCorrection (635.90064s) started
T02 << 1463179236.55519605 DistributedAtomicCorrection (636.68920s) stopped
T02 >> 1463179236.55529904 Distribute overlap matrix (5818.66118s) started
T02 >> 1463179236.55532289 blocked summation (4792.32042s) started
T02 << 1463179244.46393108 blocked summation (4800.22902s) stopped
T02 >> 1463179244.47433209 Scalapack redistribute (1018.68360s) started
T02 << 1463179244.75863695 Scalapack redistribute (1018.96790s) stopped
T02 << 1463179244.75870609 Distribute overlap matrix (5826.86459s) stopped
T02 >> 1463179244.76314092 Blacs Orbital Layouts (44974.39690s) started
T02 >> 1463179244.77137804 General diagonalize (44731.03021s) started
T02 << 1463179301.78977704 General diagonalize (44788.04861s) stopped
T02 >> 1463179301.78982997 Redistribute coefs (3.94406s) started
T02 << 1463179301.79544091 Redistribute coefs (3.94967s) stopped
T02 >> 1463179301.79548907 Send coefs to domains (232.59821s) started
T02 << 1463179302.08717608 Send coefs to domains (232.88989s) stopped
T02 << 1463179302.08760190 Blacs Orbital Layouts (45031.72136s) stopped
T02 >> 1463179302.08765411 Calculate projections (2231.52796s) started
T02 << 1463179304.84414601 Calculate projections (2234.28445s) stopped
T02 << 1463179304.84457588 LCAO eigensolver (54874.36200s) stopped
T02 >> 1463179306.07783890 Density (12159.17863s) started
T02 >> 1463179306.07785606 Pseudo density (10043.77683s) started
T02 >> 1463179306.08025193 Calculate density matrix (9175.33698s) started
T02 << 1463179320.30926800 Calculate density matrix (9189.56599s) stopped
T02 >> 1463179320.30933809 Construct density (855.45935s) started
T02 << 1463179321.62438607 Construct density (856.77440s) stopped
T02 >> 1463179321.63899589 Symmetrize density (0.05280s) started
T02 << 1463179321.63906598 Symmetrize density (0.05287s) stopped
T02 << 1463179321.64106393 Pseudo density (10059.34004s) stopped
T02 >> 1463179321.64113307 Atomic density matrices (1851.67881s) started
T02 << 1463179324.63447189 Atomic density matrices (1854.67215s) stopped
T02 >> 1463179324.63453007 Multipole moments (9.10756s) started
T02 << 1463179324.65166306 Multipole moments (9.12469s) stopped
T02 >> 1463179324.65168691 Normalize (4.09663s) started
T02 << 1463179324.65777898 Normalize (4.10272s) stopped
T02 >> 1463179324.65786004 Mix (250.46367s) started
T02 << 1463179324.98900294 Mix (250.79482s) stopped
T02 << 1463179324.98908997 Density (12178.08988s) stopped
T02 >> 1463179324.98913002 Hamiltonian (34548.76031s) started
T02 >> 1463179324.98914790 vbar (15.46899s) started
T02 << 1463179325.02130198 vbar (15.50114s) stopped
T02 >> 1463179325.02146912 XC 3D grid (17789.13733s) started
T02 >> 1463179325.51573491 van der Waals (17212.34006s) started
T02 >> 1463179325.61983490 semilocal (3461.41477s) started
T02 << 1463179331.00993991 semilocal (3466.80488s) stopped
T02 >> 1463179331.07885003 redistribute (1755.98481s) started
T02 << 1463179332.07560301 redistribute (1756.98156s) stopped
T02 >> 1463179332.07578897 libvdwxc nonlocal (11881.64006s) started
T02 << 1463179350.92453599 libvdwxc nonlocal (11900.48881s) stopped
T02 >> 1463179350.92462111 redistribute (1756.98160s) started
T02 << 1463179352.65696001 redistribute (1758.71394s) stopped
T02 << 1463179352.65907407 van der Waals (17239.48340s) stopped
T02 << 1463179353.06883192 XC 3D grid (17817.18469s) stopped
T02 >> 1463179353.06888700 Poisson (3132.51767s) started
T02 << 1463179357.50443506 Poisson (3136.95321s) stopped
T02 >> 1463179357.50451708 Hartree integrate/restrict (244.79920s) started
T02 << 1463179357.55321002 Hartree integrate/restrict (244.84790s) stopped
T02 >> 1463179357.55327010 Hartree integrate/restrict (244.84793s) started
T02 << 1463179357.87814498 Hartree integrate/restrict (245.17281s) stopped
T02 >> 1463179357.87823606 Atomic (7103.96424s) started
T02 >> 1463179357.88194108 XC Correction (0.02408s) started
T02 << 1463179357.88197494 XC Correction (0.02412s) stopped
T02 << 1463179371.06392789 Atomic (7117.14993s) stopped
T02 >> 1463179371.06407690 Communicate (6262.67985s) started
T02 << 1463179386.40781808 Communicate (6278.02359s) stopped
T02 << 1463179386.40785408 Hamiltonian (34610.17903s) stopped
T02 >> 1463179386.40787911 LCAO eigensolver (54874.36202s) started
T02 >> 1463179386.40789199 Potential matrix (1140.92675s) started
T02 << 1463179387.82845402 Potential matrix (1142.34732s) stopped
T02 >> 1463179387.82854104 DistributedAtomicCorrection (636.68924s) started
T02 << 1463179388.64647889 DistributedAtomicCorrection (637.50718s) stopped
T02 >> 1463179388.64662099 Distribute overlap matrix (5826.86460s) started
T02 >> 1463179388.64665008 blocked summation (4800.22906s) started
T02 << 1463179396.71131897 blocked summation (4808.29373s) stopped
T02 >> 1463179396.72090197 Scalapack redistribute (1018.96794s) started
T02 << 1463179397.00483704 Scalapack redistribute (1019.25188s) stopped
T02 << 1463179397.00493503 Distribute overlap matrix (5835.22291s) stopped
T02 >> 1463179397.00915408 Blacs Orbital Layouts (45031.72138s) started
T02 >> 1463179397.01758099 General diagonalize (44788.04866s) started
T02 << 1463179453.30058002 General diagonalize (44844.33166s) stopped
T02 >> 1463179453.30063200 Redistribute coefs (3.94971s) started
T02 << 1463179453.30588508 Redistribute coefs (3.95496s) stopped
T02 >> 1463179453.30593300 Send coefs to domains (232.88993s) started
T02 << 1463179453.43730998 Send coefs to domains (233.02131s) stopped
T02 << 1463179453.43768191 Blacs Orbital Layouts (45088.14991s) stopped
T02 >> 1463179453.43772602 Calculate projections (2234.28451s) started
T02 << 1463179456.19152498 Calculate projections (2237.03831s) stopped
T02 << 1463179456.19191909 LCAO eigensolver (54944.14606s) stopped
T02 >> 1463179457.43085599 Density (12178.08989s) started
T02 >> 1463179457.43087292 Pseudo density (10059.34009s) started
T02 >> 1463179457.43290997 Calculate density matrix (9189.56605s) started
T02 << 1463179471.81825209 Calculate density matrix (9203.95139s) stopped
T02 >> 1463179471.81831789 Construct density (856.77446s) started
T02 << 1463179473.13974500 Construct density (858.09589s) stopped
T02 >> 1463179473.15361094 Symmetrize density (0.05289s) started
T02 << 1463179473.15368199 Symmetrize density (0.05296s) stopped
T02 << 1463179473.15567303 Pseudo density (10075.06489s) stopped
T02 >> 1463179473.15574098 Atomic density matrices (1854.67218s) started
T02 << 1463179476.05943203 Atomic density matrices (1857.57587s) stopped
T02 >> 1463179476.05948901 Multipole moments (9.12471s) started
T02 << 1463179476.07673192 Multipole moments (9.14195s) stopped
T02 >> 1463179476.07675695 Normalize (4.10278s) started
T02 << 1463179476.08260393 Normalize (4.10863s) stopped
T02 >> 1463179476.08271909 Mix (250.79490s) started
T02 << 1463179476.44148707 Mix (251.15367s) stopped
T02 << 1463179476.44155002 Density (12197.10059s) stopped
T02 >> 1463179476.44158196 Hamiltonian (34610.17904s) started
T02 >> 1463179476.44160104 vbar (15.50124s) started
T02 << 1463179476.46649003 vbar (15.52613s) stopped
T02 >> 1463179476.46660995 XC 3D grid (17817.18473s) started
T02 >> 1463179476.93869400 van der Waals (17239.48352s) started
T02 >> 1463179477.04123402 semilocal (3466.80496s) started
T02 << 1463179482.45568895 semilocal (3472.21941s) stopped
T02 >> 1463179482.52583909 redistribute (1758.71405s) started
T02 << 1463179483.51908207 redistribute (1759.70730s) stopped
T02 >> 1463179483.51926708 libvdwxc nonlocal (11900.48886s) started
T02 << 1463179502.86336994 libvdwxc nonlocal (11919.83297s) stopped
T02 >> 1463179502.86345100 redistribute (1759.70734s) started
T02 << 1463179504.42945504 redistribute (1761.27334s) stopped
T02 << 1463179504.43055201 van der Waals (17266.97538s) stopped
T02 << 1463179504.85375690 XC 3D grid (17845.57188s) stopped
T02 >> 1463179504.85382199 Poisson (3136.95327s) started
T02 << 1463179509.27489710 Poisson (3141.37434s) stopped
T02 >> 1463179509.27496195 Hartree integrate/restrict (245.17285s) started
T02 << 1463179509.32646489 Hartree integrate/restrict (245.22435s) stopped
T02 >> 1463179509.32653189 Hartree integrate/restrict (245.22440s) started
T02 << 1463179509.65062594 Hartree integrate/restrict (245.54849s) stopped
T02 >> 1463179509.65071797 Atomic (7117.14996s) started
T02 >> 1463179509.65430307 XC Correction (0.02413s) started
T02 << 1463179509.65433502 XC Correction (0.02416s) stopped
T02 << 1463179522.79549694 Atomic (7130.29473s) stopped
T02 >> 1463179522.79565191 Communicate (6278.02362s) started
T02 << 1463179537.90040994 Communicate (6293.12837s) stopped
T02 << 1463179537.90044999 Hamiltonian (34671.63791s) stopped
T02 >> 1463179537.90047693 LCAO eigensolver (54944.14608s) started
T02 >> 1463179537.90049005 Potential matrix (1142.34736s) started
T02 << 1463179539.31368995 Potential matrix (1143.76056s) stopped
T02 >> 1463179539.31377602 DistributedAtomicCorrection (637.50722s) started
T02 << 1463179540.13532495 DistributedAtomicCorrection (638.32877s) stopped
T02 >> 1463179540.13546610 Distribute overlap matrix (5835.22293s) started
T02 >> 1463179540.13549089 blocked summation (4808.29376s) started
T02 << 1463179548.31621504 blocked summation (4816.47449s) stopped
T02 >> 1463179548.32508397 Scalapack redistribute (1019.25193s) started
T02 << 1463179548.61232901 Scalapack redistribute (1019.53918s) stopped
T02 << 1463179548.61241698 Distribute overlap matrix (5843.69988s) stopped
T02 >> 1463179548.61671805 Blacs Orbital Layouts (45088.14993s) started
T02 >> 1463179548.62520790 General diagonalize (44844.33170s) started
T02 << 1463179603.37545109 General diagonalize (44899.08194s) stopped
T02 >> 1463179603.37550402 Redistribute coefs (3.95500s) started
T02 << 1463179603.38093305 Redistribute coefs (3.96043s) stopped
T02 >> 1463179603.38098001 Send coefs to domains (233.02135s) started
T02 << 1463179603.68882990 Send coefs to domains (233.32920s) stopped
T02 << 1463179603.68938494 Blacs Orbital Layouts (45143.22259s) stopped
T02 >> 1463179603.68942499 Calculate projections (2237.03837s) started
T02 << 1463179606.45680594 Calculate projections (2239.80575s) stopped
T02 << 1463179606.45702600 LCAO eigensolver (55012.70263s) stopped
T02 >> 1463179607.68264890 Density (12197.10060s) started
T02 >> 1463179607.68266511 Pseudo density (10075.06495s) started
T02 >> 1463179607.68580008 Calculate density matrix (9203.95143s) started
T02 << 1463179621.93479300 Calculate density matrix (9218.20042s) stopped
T02 >> 1463179621.93487310 Construct density (858.09595s) started
T02 << 1463179623.24491096 Construct density (859.40598s) stopped
T02 >> 1463179623.26106501 Symmetrize density (0.05298s) started
T02 << 1463179623.26112008 Symmetrize density (0.05303s) stopped
T02 << 1463179623.26338100 Pseudo density (10090.64566s) stopped
T02 >> 1463179623.26343489 Atomic density matrices (1857.57590s) started
T02 << 1463179626.25845194 Atomic density matrices (1860.57092s) stopped
T02 >> 1463179626.25850296 Multipole moments (9.14197s) started
T02 << 1463179626.27577305 Multipole moments (9.15924s) stopped
T02 >> 1463179626.27579689 Normalize (4.10872s) started
T02 << 1463179626.28308296 Normalize (4.11601s) stopped
T02 >> 1463179626.28312802 Mix (251.15373s) started
T02 << 1463179626.71598291 Mix (251.58658s) stopped
T02 << 1463179626.71601200 Density (12216.13396s) stopped
T02 >> 1463179626.71603489 Hamiltonian (34671.63792s) started
T02 >> 1463179626.71604896 vbar (15.52620s) started
T02 << 1463179626.74249005 vbar (15.55264s) stopped
T02 >> 1463179626.74264908 XC 3D grid (17845.57193s) started
T02 >> 1463179627.19319296 van der Waals (17266.97540s) started
T02 >> 1463179627.29806709 semilocal (3472.21953s) started
T02 << 1463179632.72733402 semilocal (3477.64879s) stopped
T02 >> 1463179632.79985094 redistribute (1761.27339s) started
T02 << 1463179633.77314806 redistribute (1762.24669s) stopped
T02 >> 1463179633.77327895 libvdwxc nonlocal (11919.83302s) started
T02 << 1463179652.66704011 libvdwxc nonlocal (11938.72679s) stopped
T02 >> 1463179652.66711307 redistribute (1762.24672s) started
T02 << 1463179654.60361290 redistribute (1764.18322s) stopped
T02 << 1463179654.60489297 van der Waals (17294.38710s) stopped
T02 << 1463179655.02948189 XC 3D grid (17873.85877s) stopped
T02 >> 1463179655.02952695 Poisson (3141.37439s) started
T02 << 1463179659.45929790 Poisson (3145.80416s) stopped
T02 >> 1463179659.45937204 Hartree integrate/restrict (245.54853s) started
T02 << 1463179659.49604893 Hartree integrate/restrict (245.58521s) stopped
T02 >> 1463179659.49610710 Hartree integrate/restrict (245.58525s) started
T02 << 1463179659.84107208 Hartree integrate/restrict (245.93021s) stopped
T02 >> 1463179659.84114909 Atomic (7130.29476s) started
T02 >> 1463179659.84408593 XC Correction (0.02418s) started
T02 << 1463179659.84410405 XC Correction (0.02420s) stopped
T02 << 1463179672.73367405 Atomic (7143.18728s) stopped
T02 >> 1463179672.73379993 Communicate (6293.12840s) started
T02 << 1463179688.07711506 Communicate (6308.47172s) stopped
T02 << 1463179688.07714391 Hamiltonian (34732.99903s) stopped
T02 >> 1463179688.07716489 LCAO eigensolver (55012.70265s) started
T02 >> 1463179688.07717705 Potential matrix (1143.76061s) started
T02 << 1463179689.48726892 Potential matrix (1145.17071s) stopped
T02 >> 1463179689.48733997 DistributedAtomicCorrection (638.32881s) started
T02 << 1463179690.27246690 DistributedAtomicCorrection (639.11394s) stopped
T02 >> 1463179690.27257395 Distribute overlap matrix (5843.69989s) started
T02 >> 1463179690.27259588 blocked summation (4816.47453s) started
T02 << 1463179698.54361796 blocked summation (4824.74555s) stopped
T02 >> 1463179698.55243897 Scalapack redistribute (1019.53922s) started
T02 << 1463179698.85152411 Scalapack redistribute (1019.83831s) stopped
T02 << 1463179698.85159802 Distribute overlap matrix (5852.27892s) stopped
T02 >> 1463179698.85599589 Blacs Orbital Layouts (45143.22261s) started
T02 >> 1463179698.86428809 General diagonalize (44899.08199s) started
T02 << 1463179752.52880597 General diagonalize (44952.74651s) stopped
T02 >> 1463179752.52885699 Redistribute coefs (3.96046s) started
T02 << 1463179752.53453398 Redistribute coefs (3.96614s) stopped
T02 >> 1463179752.53458190 Send coefs to domains (233.32927s) started
T02 << 1463179752.79749799 Send coefs to domains (233.59219s) stopped
T02 << 1463179752.79799104 Blacs Orbital Layouts (45197.16461s) stopped
T02 >> 1463179752.79803991 Calculate projections (2239.80580s) started
T02 << 1463179755.55628204 Calculate projections (2242.56405s) stopped
T02 << 1463179755.55651307 LCAO eigensolver (55080.18200s) stopped
T02 << 1463179756.79207110 SCF-cycle (102996.16185s) stopped
T02 >> 1463179761.23906493 Force calculation (13418.53514s) started
T02 >> 1463179761.23910403 LCAO forces (10800.50837s) started
T02 >> 1463179761.23944998 Initial (0.00349s) started
T02 << 1463179761.23946190 Initial (0.00350s) stopped
T02 >> 1463179761.24684191 Get density matrix (5756.76753s) started
T02 << 1463179770.44921708 Get density matrix (5765.96990s) stopped
T02 >> 1463179770.44927692 Potential (1494.32564s) started
T02 << 1463179780.06410098 Potential (1503.94046s) stopped
T02 >> 1463179780.06417799 Get density matrix (5765.96995s) started
T02 << 1463179808.15230799 Get density matrix (5794.05808s) stopped
T02 >> 1463179808.15237808 Prepare TCI loop (442.72621s) started
T02 >> 1463179808.15289402 Get neighbors (336.70872s) started
T02 << 1463179810.59729195 Get neighbors (339.15312s) stopped
T02 >> 1463179810.59854388 broadcast dH (105.83548s) started
T02 << 1463179811.45880508 broadcast dH (106.69575s) stopped
T02 << 1463179811.45885301 Prepare TCI loop (446.03269s) stopped
T02 >> 1463179811.45887399 Not so complicated loop (996.20922s) started
T02 << 1463179818.19461203 Not so complicated loop (1002.94496s) stopped
T02 >> 1463179818.34929299 Complicated loop (2086.51760s) started
T02 << 1463179832.39064097 Complicated loop (2100.55895s) stopped
T02 >> 1463179832.40417695 Wait for sum (0.01692s) started
T02 << 1463179832.40427089 Wait for sum (0.01701s) stopped
T02 << 1463179832.40428495 LCAO forces (10871.67355s) stopped
T02 << 1463179848.94669795 Force calculation (13506.24277s) stopped
T02 >> 1463179848.96702099 Initialization (23336.63660s) started
T02 << 1463179848.96721697 Initialization (23336.63680s) stopped
T02 >> 1463179848.96749496 Initialization (23336.63682s) started
T02 << 1463179848.96764207 Initialization (23336.63696s) stopped
T02 >> 1463179848.96778297 Initialization (23336.63698s) started
T02 << 1463179848.96792006 Initialization (23336.63712s) stopped
T02 >> 1463179869.37519002 Initialization (23336.63714s) started
T02 >> 1463179869.41879106 Basic WFS set positions (23.67975s) started
T02 >> 1463179869.41881895 Redistribute (0.05824s) started
T02 << 1463179869.41895509 Redistribute (0.05838s) stopped
T02 << 1463179869.60330296 Basic WFS set positions (23.86426s) stopped
T02 >> 1463179869.60339189 Basis functions set positions (359.44735s) started
T02 << 1463179872.08320189 Basis functions set positions (361.92716s) stopped
T02 >> 1463179872.08794093 TCI: Calculate S, T, P (3395.90785s) started
T02 << 1463179896.21001506 TCI: Calculate S, T, P (3420.02992s) stopped
T02 >> 1463179896.21016312 blocked summation (6941.40278s) started
T02 << 1463179956.32552910 blocked summation (7001.51815s) stopped
T02 >> 1463179956.33452296 Scalapack redistribute (805.69241s) started
T02 << 1463179957.29629111 Scalapack redistribute (806.65418s) stopped
T02 >> 1463179957.29738998 blocked summation (7001.51819s) started
T02 << 1463179958.32621908 blocked summation (7002.54702s) stopped
T02 >> 1463179958.33559108 Scalapack redistribute (806.65424s) started
T02 << 1463179958.62383103 Scalapack redistribute (806.94248s) stopped
T02 >> 1463179958.62618589 Redistribute (0.23195s) started
T02 << 1463179958.62701392 Redistribute (0.23278s) stopped
T02 >> 1463179960.58788610 Redistribute (0.23280s) started
T02 << 1463179960.58858800 Redistribute (0.23350s) stopped
T02 >> 1463179960.60584092 LCAO WFS Initialize (11495.47393s) started
T02 >> 1463179960.60587811 Density initialize from wavefunctions (2235.93958s) started
T02 >> 1463179960.61027789 Calculate density matrix (1533.22898s) started
T02 << 1463179970.54481101 Calculate density matrix (1543.16352s) stopped
T02 >> 1463179970.54487801 Construct density (205.39001s) started
T02 << 1463179971.86300492 Construct density (206.70814s) stopped
T02 >> 1463179971.87730503 Symmetrize density (0.01249s) started
T02 << 1463179971.87737298 Symmetrize density (0.01256s) stopped
T02 << 1463179975.07891107 Density initialize from wavefunctions (2250.41262s) stopped
T02 >> 1463179975.07958007 Hamiltonian (9258.50217s) started
T02 >> 1463179975.07961106 vbar (3.74925s) started
T02 << 1463179975.10486007 vbar (3.77450s) stopped
T02 >> 1463179975.10496402 XC 3D grid (4305.45709s) started
T02 >> 1463179975.61619806 van der Waals (4165.56882s) started
T02 >> 1463179975.72358799 semilocal (845.63910s) started
T02 << 1463179981.17021704 semilocal (851.08573s) stopped
T02 >> 1463179981.23806810 redistribute (414.37826s) started
T02 << 1463179982.16117311 redistribute (415.30137s) stopped
T02 >> 1463179982.16122508 libvdwxc nonlocal (2878.17600s) started
T02 << 1463180000.97161388 libvdwxc nonlocal (2896.98639s) stopped
T02 >> 1463180000.97171593 redistribute (415.30141s) started
T02 << 1463180002.68698907 redistribute (417.01668s) stopped
T02 << 1463180002.68842602 van der Waals (4192.64105s) stopped
T02 << 1463180003.10458708 XC 3D grid (4333.45671s) stopped
T02 >> 1463180003.10463810 Poisson (1548.39966s) started
T02 << 1463180012.99116898 Poisson (1558.28619s) stopped
T02 >> 1463180012.99125695 Hartree integrate/restrict (59.55165s) started
T02 << 1463180013.03989506 Hartree integrate/restrict (59.60029s) stopped
T02 >> 1463180013.04001307 Hartree integrate/restrict (59.60037s) started
T02 << 1463180013.36600804 Hartree integrate/restrict (59.92637s) stopped
T02 >> 1463180013.36609697 Atomic (1793.42178s) started
T02 >> 1463180013.37105203 XC Correction (0.00610s) started
T02 << 1463180013.37108111 XC Correction (0.00613s) stopped
T02 << 1463180026.36619210 Atomic (1806.42188s) stopped
T02 >> 1463180026.36645389 Communicate (1547.83924s) started
T02 << 1463180041.56328511 Communicate (1563.03607s) stopped
T02 << 1463180041.56330991 Hamiltonian (9324.98590s) stopped
T02 << 1463180041.56332302 LCAO WFS Initialize (11576.43141s) stopped
T02 << 1463180041.57558393 Initialization (23508.83753s) stopped
T02 >> 1463180041.60568309 SCF-cycle (102996.16187s) started
T02 >> 1463180041.60574794 LCAO eigensolver (55080.18202s) started
T02 >> 1463180041.60576200 Potential matrix (1145.17075s) started
T02 << 1463180043.02737594 Potential matrix (1146.59236s) stopped
T02 >> 1463180043.02746606 DistributedAtomicCorrection (639.11398s) started
T02 << 1463180043.82070899 DistributedAtomicCorrection (639.90722s) stopped
T02 >> 1463180043.82084489 Distribute overlap matrix (5852.27893s) started
T02 >> 1463180043.82086992 blocked summation (4824.74558s) started
T02 << 1463180051.26810193 blocked summation (4832.19282s) stopped
T02 >> 1463180051.27908492 Scalapack redistribute (1019.83835s) started
T02 << 1463180051.56800389 Scalapack redistribute (1020.12727s) stopped
T02 << 1463180051.56814194 Distribute overlap matrix (5860.02623s) stopped
T02 >> 1463180051.57286596 Blacs Orbital Layouts (45197.16463s) started
T02 >> 1463180051.58162093 General diagonalize (44952.74655s) started
T02 << 1463180108.94800496 General diagonalize (45010.11293s) stopped
T02 >> 1463180108.94804907 Redistribute coefs (3.96618s) started
T02 << 1463180108.95323992 Redistribute coefs (3.97137s) stopped
T02 >> 1463180108.95329905 Send coefs to domains (233.59224s) started
T02 << 1463180109.37254000 Send coefs to domains (234.01148s) stopped
T02 << 1463180109.37307501 Blacs Orbital Layouts (45254.96484s) stopped
T02 >> 1463180109.37310410 Calculate projections (2242.56410s) started
T02 << 1463180112.14073396 Calculate projections (2245.33173s) stopped
T02 << 1463180112.14114690 LCAO eigensolver (55150.71741s) stopped
T02 >> 1463180113.35194397 Density (12216.13397s) started
T02 >> 1463180113.35195899 Pseudo density (10090.64571s) started
T02 >> 1463180113.35496998 Calculate density matrix (9218.20048s) started
T02 << 1463180127.63640094 Calculate density matrix (9232.48191s) stopped
T02 >> 1463180127.63646102 Construct density (859.40603s) started
T02 << 1463180128.95792007 Construct density (860.72749s) stopped
T02 >> 1463180128.97427011 Symmetrize density (0.05305s) started
T02 << 1463180128.97432494 Symmetrize density (0.05310s) stopped
T02 << 1463180128.97663689 Pseudo density (10106.27038s) stopped
T02 >> 1463180128.97669101 Atomic density matrices (1860.57094s) started
T02 << 1463180131.88175511 Atomic density matrices (1863.47601s) stopped
T02 >> 1463180131.88180709 Multipole moments (9.15926s) started
T02 << 1463180131.89915705 Multipole moments (9.17660s) stopped
T02 >> 1463180131.89918089 Normalize (4.11604s) started
T02 << 1463180131.90554500 Normalize (4.12241s) stopped
T02 >> 1463180131.90561295 Mix (251.58661s) started
T02 << 1463180132.27525306 Mix (251.95625s) stopped
T02 << 1463180132.27529597 Density (12235.05733s) stopped
T02 >> 1463180132.27532005 Hamiltonian (34732.99904s) started
T02 >> 1463180132.27533388 vbar (15.55273s) started
T02 << 1463180132.30391002 vbar (15.58131s) stopped
T02 >> 1463180132.30400205 XC 3D grid (17873.85880s) started
T02 >> 1463180132.75715709 van der Waals (17294.38715s) started
T02 >> 1463180132.86653090 semilocal (3477.64886s) started
T02 << 1463180138.33039689 semilocal (3483.11273s) stopped
T02 >> 1463180138.39780903 redistribute (1764.18327s) started
T02 << 1463180139.30842495 redistribute (1765.09388s) stopped
T02 >> 1463180139.30855393 libvdwxc nonlocal (11938.72684s) started
T02 << 1463180157.69215798 libvdwxc nonlocal (11957.11044s) stopped
T02 >> 1463180157.69223189 redistribute (1765.09392s) started
T02 << 1463180159.52506304 redistribute (1766.92675s) stopped
T02 << 1463180159.52646995 van der Waals (17321.15646s) stopped
T02 << 1463180159.94304395 XC 3D grid (17901.49784s) stopped
T02 >> 1463180159.94308710 Poisson (3145.80422s) started
T02 << 1463180164.42744899 Poisson (3150.28858s) stopped
T02 >> 1463180164.42751598 Hartree integrate/restrict (245.93024s) started
T02 << 1463180164.47489810 Hartree integrate/restrict (245.97763s) stopped
T02 >> 1463180164.47494602 Hartree integrate/restrict (245.97766s) started
T02 << 1463180164.80335808 Hartree integrate/restrict (246.30607s) stopped
T02 >> 1463180164.80345297 Atomic (7143.18731s) started
T02 >> 1463180164.80716991 XC Correction (0.02421s) started
T02 << 1463180164.80719304 XC Correction (0.02423s) stopped
T02 << 1463180177.79908705 Atomic (7156.18294s) stopped
T02 >> 1463180177.79926491 Communicate (6308.47174s) started
T02 << 1463180192.93141890 Communicate (6323.60389s) stopped
T02 << 1463180192.93146491 Hamiltonian (34793.65519s) stopped
T02 >> 1463180192.93149304 LCAO eigensolver (55150.71743s) started
T02 >> 1463180192.93150711 Potential matrix (1146.59241s) started
T02 << 1463180194.35915089 Potential matrix (1148.02005s) stopped
T02 >> 1463180194.35923696 DistributedAtomicCorrection (639.90726s) started
T02 << 1463180195.17408109 DistributedAtomicCorrection (640.72211s) stopped
T02 >> 1463180195.17422700 Distribute overlap matrix (5860.02624s) started
T02 >> 1463180195.17425299 blocked summation (4832.19286s) started
T02 << 1463180202.56103301 blocked summation (4839.57964s) stopped
T02 >> 1463180202.57154012 Scalapack redistribute (1020.12735s) started
T02 << 1463180202.85987306 Scalapack redistribute (1020.41569s) stopped
T02 << 1463180202.85999393 Distribute overlap matrix (5867.71201s) stopped
T02 >> 1463180202.86523104 Blacs Orbital Layouts (45254.96486s) started
T02 >> 1463180202.87380695 General diagonalize (45010.11297s) started
T02 << 1463180260.01739812 General diagonalize (45067.25656s) stopped
T02 >> 1463180260.01745009 Redistribute coefs (3.97142s) started
T02 << 1463180260.02286696 Redistribute coefs (3.97684s) stopped
T02 >> 1463180260.02291608 Send coefs to domains (234.01152s) started
T02 << 1463180260.24700809 Send coefs to domains (234.23561s) stopped
T02 << 1463180260.24746394 Blacs Orbital Layouts (45312.34709s) stopped
T02 >> 1463180260.24750090 Calculate projections (2245.33178s) started
T02 << 1463180263.01446009 Calculate projections (2248.09874s) stopped
T02 << 1463180263.01487303 LCAO eigensolver (55220.80081s) stopped
T02 >> 1463180264.22574091 Density (12235.05734s) started
T02 >> 1463180264.22575593 Pseudo density (10106.27043s) started
T02 >> 1463180264.22839808 Calculate density matrix (9232.48195s) started
T02 << 1463180278.54164195 Calculate density matrix (9246.79519s) stopped
T02 >> 1463180278.54169703 Construct density (860.72754s) started
T02 << 1463180279.86073494 Construct density (862.04658s) stopped
T02 >> 1463180279.87710905 Symmetrize density (0.05312s) started
T02 << 1463180279.87716603 Symmetrize density (0.05318s) stopped
T02 << 1463180279.87944198 Pseudo density (10121.92411s) stopped
T02 >> 1463180279.87949705 Atomic density matrices (1863.47603s) started
T02 << 1463180282.78039503 Atomic density matrices (1866.37693s) stopped
T02 >> 1463180282.78044605 Multipole moments (9.17662s) started
T02 << 1463180282.79801607 Multipole moments (9.19419s) stopped
T02 >> 1463180282.79804111 Normalize (4.12246s) started
T02 << 1463180282.80539608 Normalize (4.12981s) stopped
T02 >> 1463180282.80543900 Mix (251.95630s) started
T02 << 1463180283.21287203 Mix (252.36373s) stopped
T02 << 1463180283.21291590 Density (12254.04451s) stopped
T02 >> 1463180283.21293807 Hamiltonian (34793.65520s) started
T02 >> 1463180283.21295190 vbar (15.58135s) started
T02 << 1463180283.23242903 vbar (15.60083s) stopped
T02 >> 1463180283.23256207 XC 3D grid (17901.49787s) started
T02 >> 1463180283.69493604 van der Waals (17321.15651s) started
T02 >> 1463180283.80445504 semilocal (3483.11279s) started
T02 << 1463180289.31906509 semilocal (3488.62740s) stopped
T02 >> 1463180289.38964891 redistribute (1766.92680s) started
T02 << 1463180290.28651404 redistribute (1767.82367s) stopped
T02 >> 1463180290.28665090 libvdwxc nonlocal (11957.11049s) started
T02 << 1463180308.68446493 libvdwxc nonlocal (11975.50831s) stopped
T02 >> 1463180308.68452907 redistribute (1767.82370s) started
T02 << 1463180310.50454211 redistribute (1769.64371s) stopped
T02 << 1463180310.50594807 van der Waals (17347.96753s) stopped
T02 << 1463180310.91928506 XC 3D grid (17929.18460s) stopped
T02 >> 1463180310.91932607 Poisson (3150.28863s) started
T02 << 1463180315.29062796 Poisson (3154.65993s) stopped
T02 >> 1463180315.29071307 Hartree integrate/restrict (246.30611s) started
T02 << 1463180315.32651091 Hartree integrate/restrict (246.34191s) stopped
T02 >> 1463180315.32656908 Hartree integrate/restrict (246.34194s) started
T02 << 1463180315.67177296 Hartree integrate/restrict (246.68715s) stopped
T02 >> 1463180315.67185807 Atomic (7156.18297s) started
T02 >> 1463180315.67480206 XC Correction (0.02424s) started
T02 << 1463180315.67482805 XC Correction (0.02427s) stopped
T02 << 1463180328.67779493 Atomic (7169.18891s) stopped
T02 >> 1463180328.67791891 Communicate (6323.60392s) started
T02 << 1463180343.91747808 Communicate (6338.84348s) stopped
T02 << 1463180343.91751504 Hamiltonian (34854.35978s) stopped
T02 >> 1463180343.91754007 LCAO eigensolver (55220.80083s) started
T02 >> 1463180343.91755295 Potential matrix (1148.02010s) started
T02 << 1463180345.32987690 Potential matrix (1149.43243s) stopped
T02 >> 1463180345.32994795 DistributedAtomicCorrection (640.72215s) started
T02 << 1463180346.11722207 DistributedAtomicCorrection (641.50943s) stopped
T02 >> 1463180346.11733198 Distribute overlap matrix (5867.71203s) started
T02 >> 1463180346.11735511 blocked summation (4839.57967s) started
T02 << 1463180353.62807012 blocked summation (4847.09039s) stopped
T02 >> 1463180353.63759089 Scalapack redistribute (1020.41575s) started
T02 << 1463180353.92653394 Scalapack redistribute (1020.70470s) stopped
T02 << 1463180353.92661405 Distribute overlap matrix (5875.52131s) stopped
T02 >> 1463180353.93088007 Blacs Orbital Layouts (45312.34711s) started
T02 >> 1463180353.93923712 General diagonalize (45067.25660s) started
T02 << 1463180411.14766002 General diagonalize (45124.46502s) stopped
T02 >> 1463180411.14771199 Redistribute coefs (3.97687s) started
T02 << 1463180411.15314889 Redistribute coefs (3.98231s) stopped
T02 >> 1463180411.15319610 Send coefs to domains (234.23565s) started
T02 << 1463180411.25803804 Send coefs to domains (234.34049s) stopped
T02 << 1463180411.25849295 Blacs Orbital Layouts (45369.67472s) stopped
T02 >> 1463180411.25854111 Calculate projections (2248.09879s) started
T02 << 1463180414.01252794 Calculate projections (2250.85278s) stopped
T02 << 1463180414.01297092 LCAO eigensolver (55290.89626s) stopped
T02 >> 1463180415.23146296 Density (12254.04453s) started
T02 >> 1463180415.23147988 Pseudo density (10121.92416s) started
T02 >> 1463180415.23423004 Calculate density matrix (9246.79523s) started
T02 << 1463180429.51826906 Calculate density matrix (9261.07927s) stopped
T02 >> 1463180429.51834106 Construct density (862.04663s) started
T02 << 1463180430.83470702 Construct density (863.36299s) stopped
T02 >> 1463180430.84930706 Symmetrize density (0.05320s) started
T02 << 1463180430.84937596 Symmetrize density (0.05327s) stopped
T02 << 1463180430.85136104 Pseudo density (10137.54404s) stopped
T02 >> 1463180430.85143304 Atomic density matrices (1866.37696s) started
T02 << 1463180433.77853990 Atomic density matrices (1869.30406s) stopped
T02 >> 1463180433.77859592 Multipole moments (9.19421s) started
T02 << 1463180433.79578495 Multipole moments (9.21140s) stopped
T02 >> 1463180433.79580998 Normalize (4.12984s) started
T02 << 1463180433.80163288 Normalize (4.13566s) stopped
T02 >> 1463180433.80170989 Mix (252.36377s) started
T02 << 1463180434.22680402 Mix (252.78887s) stopped
T02 << 1463180434.22686291 Density (12273.03993s) stopped
T02 >> 1463180434.22689009 Hamiltonian (34854.35979s) started
T02 >> 1463180434.22690606 vbar (15.60090s) started
T02 << 1463180434.25554609 vbar (15.62954s) stopped
T02 >> 1463180434.25567698 XC 3D grid (17929.18463s) started
T02 >> 1463180434.67508292 van der Waals (17347.96759s) started
T02 >> 1463180434.78133297 semilocal (3488.62745s) started
T02 << 1463180440.22868490 semilocal (3494.07481s) stopped
T02 >> 1463180440.29558706 redistribute (1769.64378s) started
T02 << 1463180441.21749091 redistribute (1770.56568s) stopped
T02 >> 1463180441.21762490 libvdwxc nonlocal (11975.50835s) started
T02 << 1463180459.49607611 libvdwxc nonlocal (11993.78680s) stopped
T02 >> 1463180459.49614501 redistribute (1770.56572s) started
T02 << 1463180461.48670197 redistribute (1772.55627s) stopped
T02 << 1463180461.48846793 van der Waals (17374.78097s) stopped
T02 << 1463180461.91784096 XC 3D grid (17956.84679s) stopped
T02 >> 1463180461.91788411 Poisson (3154.65999s) started
T02 << 1463180466.39020610 Poisson (3159.13231s) stopped
T02 >> 1463180466.39031506 Hartree integrate/restrict (246.68719s) started
T02 << 1463180466.42586398 Hartree integrate/restrict (246.72274s) stopped
T02 >> 1463180466.42592812 Hartree integrate/restrict (246.72278s) started
T02 << 1463180466.79891491 Hartree integrate/restrict (247.09576s) stopped
T02 >> 1463180466.79899192 Atomic (7169.18893s) started
T02 >> 1463180466.80194211 XC Correction (0.02428s) started
T02 << 1463180466.80196309 XC Correction (0.02430s) stopped
T02 << 1463180479.76003599 Atomic (7182.14997s) stopped
T02 >> 1463180479.76016998 Communicate (6338.84351s) started
T02 << 1463180495.07033396 Communicate (6354.15367s) stopped
T02 << 1463180495.07037091 Hamiltonian (34915.20327s) stopped
T02 >> 1463180495.07039595 LCAO eigensolver (55290.89628s) started
T02 >> 1463180495.07040906 Potential matrix (1149.43247s) started
T02 << 1463180496.49264598 Potential matrix (1150.85471s) stopped
T02 >> 1463180496.49272799 DistributedAtomicCorrection (641.50946s) started
T02 << 1463180497.28808594 DistributedAtomicCorrection (642.30482s) stopped
T02 >> 1463180497.28820109 Distribute overlap matrix (5875.52132s) started
T02 >> 1463180497.28822398 blocked summation (4847.09042s) started
T02 << 1463180504.78236794 blocked summation (4854.58457s) stopped
T02 >> 1463180504.79200697 Scalapack redistribute (1020.70474s) started
T02 << 1463180505.08262205 Scalapack redistribute (1020.99535s) stopped
T02 << 1463180505.08271599 Distribute overlap matrix (5883.31584s) stopped
T02 >> 1463180505.08757901 Blacs Orbital Layouts (45369.67474s) started
T02 >> 1463180505.09564996 General diagonalize (45124.46506s) started
T02 << 1463180559.73265409 General diagonalize (45179.10207s) stopped
T02 >> 1463180559.73269796 Redistribute coefs (3.98235s) started
T02 << 1463180559.73714209 Redistribute coefs (3.98679s) stopped
T02 >> 1463180559.73721004 Send coefs to domains (234.34054s) started
T02 << 1463180560.13178897 Send coefs to domains (234.73512s) stopped
T02 << 1463180560.13209796 Blacs Orbital Layouts (45424.71926s) stopped
T02 >> 1463180560.13213897 Calculate projections (2250.85284s) started
T02 << 1463180562.90316510 Calculate projections (2253.62386s) stopped
T02 << 1463180562.90349603 LCAO eigensolver (55358.72938s) stopped
T02 >> 1463180564.10639000 Density (12273.03994s) started
T02 >> 1463180564.10640502 Pseudo density (10137.54409s) started
T02 >> 1463180564.10905290 Calculate density matrix (9261.07931s) started
T02 << 1463180578.45443296 Calculate density matrix (9275.42469s) stopped
T02 >> 1463180578.45448709 Construct density (863.36305s) started
T02 << 1463180579.77607703 Construct density (864.68464s) stopped
T02 >> 1463180579.79316211 Symmetrize density (0.05329s) started
T02 << 1463180579.79321790 Symmetrize density (0.05334s) stopped
T02 << 1463180579.79550099 Pseudo density (10153.23319s) stopped
T02 >> 1463180579.79555511 Atomic density matrices (1869.30409s) started
T02 << 1463180582.73902988 Atomic density matrices (1872.24757s) stopped
T02 >> 1463180582.73908210 Multipole moments (9.21142s) started
T02 << 1463180582.75662494 Multipole moments (9.22896s) stopped
T02 >> 1463180582.75664997 Normalize (4.13572s) started
T02 << 1463180582.76281905 Normalize (4.14189s) stopped
T02 >> 1463180582.76285601 Mix (252.78892s) started
T02 << 1463180583.20309711 Mix (253.22916s) stopped
T02 << 1463180583.20315504 Density (12292.13670s) stopped
T02 >> 1463180583.20318294 Hamiltonian (34915.20329s) started
T02 >> 1463180583.20319891 vbar (15.62962s) started
T02 << 1463180583.22973704 vbar (15.65616s) stopped
T02 >> 1463180583.22982693 XC 3D grid (17956.84683s) started
T02 >> 1463180583.67723489 van der Waals (17374.78107s) started
T02 >> 1463180583.78547502 semilocal (3494.07486s) started
T02 << 1463180589.26300001 semilocal (3499.55239s) stopped
T02 >> 1463180589.32853889 redistribute (1772.55635s) started
T02 << 1463180590.22557998 redistribute (1773.45339s) stopped
T02 >> 1463180590.22570992 libvdwxc nonlocal (11993.78685s) started
T02 << 1463180608.52999306 libvdwxc nonlocal (12012.09113s) stopped
T02 >> 1463180608.53005099 redistribute (1773.45343s) started
T02 << 1463180610.48009896 redistribute (1775.40348s) stopped
T02 << 1463180610.48129797 van der Waals (17401.58513s) stopped
T02 << 1463180610.90035391 XC 3D grid (17984.51735s) stopped
T02 >> 1463180610.90039706 Poisson (3159.13240s) started
T02 << 1463180615.31222010 Poisson (3163.54422s) stopped
T02 >> 1463180615.31229591 Hartree integrate/restrict (247.09580s) started
T02 << 1463180615.35667706 Hartree integrate/restrict (247.14018s) stopped
T02 >> 1463180615.35672593 Hartree integrate/restrict (247.14021s) started
T02 << 1463180615.69188309 Hartree integrate/restrict (247.47537s) stopped
T02 >> 1463180615.69198799 Atomic (7182.15000s) started
T02 >> 1463180615.69577909 XC Correction (0.02432s) started
T02 << 1463180615.69580293 XC Correction (0.02434s) stopped
T02 << 1463180628.57481003 Atomic (7195.03282s) stopped
T02 >> 1463180628.57495999 Communicate (6354.15370s) started
T02 << 1463180643.73218107 Communicate (6369.31092s) stopped
T02 << 1463180643.73220801 Hamiltonian (34975.73231s) stopped
T02 >> 1463180643.73222995 LCAO eigensolver (55358.72940s) started
T02 >> 1463180643.73224306 Potential matrix (1150.85475s) started
T02 << 1463180645.15116692 Potential matrix (1152.27368s) stopped
T02 >> 1463180645.15125394 DistributedAtomicCorrection (642.30486s) started
T02 << 1463180645.95242405 DistributedAtomicCorrection (643.10603s) stopped
T02 >> 1463180645.95256495 Distribute overlap matrix (5883.31585s) started
T02 >> 1463180645.95259094 blocked summation (4854.58460s) started
T02 << 1463180653.37143111 blocked summation (4862.00344s) stopped
T02 >> 1463180653.38108993 Scalapack redistribute (1020.99541s) started
T02 << 1463180653.67103601 Scalapack redistribute (1021.28536s) stopped
T02 << 1463180653.67112494 Distribute overlap matrix (5891.03441s) stopped
T02 >> 1463180653.67552304 Blacs Orbital Layouts (45424.71928s) started
T02 >> 1463180653.68401003 General diagonalize (45179.10210s) started
T02 << 1463180711.93616199 General diagonalize (45237.35425s) stopped
T02 >> 1463180711.93621612 Redistribute coefs (3.98685s) started
T02 << 1463180711.94140506 Redistribute coefs (3.99203s) stopped
T02 >> 1463180711.94145489 Send coefs to domains (234.73515s) started
T02 << 1463180712.11253309 Send coefs to domains (234.90623s) stopped
T02 << 1463180712.11297989 Blacs Orbital Layouts (45483.15674s) stopped
T02 >> 1463180712.11303091 Calculate projections (2253.62391s) started
T02 << 1463180714.86670709 Calculate projections (2256.37758s) stopped
T02 << 1463180714.86691093 LCAO eigensolver (55429.86408s) stopped
T02 << 1463180716.09349489 SCF-cycle (103670.64968s) stopped
T02 >> 1463180720.50868702 Force calculation (13506.24280s) started
T02 >> 1463180720.50872993 LCAO forces (10871.67356s) started
T02 >> 1463180720.50907612 Initial (0.00352s) started
T02 << 1463180720.50908709 Initial (0.00354s) stopped
T02 >> 1463180720.51666999 Get density matrix (5794.05812s) started
T02 << 1463180729.92953300 Get density matrix (5803.47098s) stopped
T02 >> 1463180729.92961907 Potential (1503.94051s) started
T02 << 1463180739.53098297 Potential (1513.54188s) stopped
T02 >> 1463180739.53106189 Get density matrix (5803.47105s) started
T02 << 1463180767.72786498 Get density matrix (5831.66785s) stopped
T02 >> 1463180767.72794104 Prepare TCI loop (446.03270s) started
T02 >> 1463180767.72848010 Get neighbors (339.15317s) started
T02 << 1463180770.14664698 Get neighbors (341.57134s) stopped
T02 >> 1463180770.14819908 broadcast dH (106.69578s) started
T02 << 1463180771.25472808 broadcast dH (107.80230s) stopped
T02 << 1463180771.25477791 Prepare TCI loop (449.55954s) stopped
T02 >> 1463180771.25479794 Not so complicated loop (1002.94501s) started
T02 << 1463180778.01545501 Not so complicated loop (1009.70566s) stopped
T02 >> 1463180778.17340398 Complicated loop (2100.55899s) started
T02 << 1463180792.31115103 Complicated loop (2114.69674s) stopped
T02 >> 1463180792.32184696 Wait for sum (0.01702s) started
T02 << 1463180792.32194901 Wait for sum (0.01713s) stopped
T02 << 1463180792.32196403 LCAO forces (10943.48679s) stopped
T02 << 1463180809.75005698 Force calculation (13595.48417s) stopped
T02 >> 1463180809.77051902 Initialization (23508.83755s) started
T02 << 1463180809.77073789 Initialization (23508.83777s) stopped
T02 >> 1463180809.77114105 Initialization (23508.83779s) started
T02 << 1463180809.77128196 Initialization (23508.83793s) stopped
T02 >> 1463180809.77141905 Initialization (23508.83794s) started
T02 << 1463180809.77155805 Initialization (23508.83808s) stopped
T02 >> 1463180830.16195798 Initialization (23508.83810s) started
T02 >> 1463180830.19918704 Basic WFS set positions (23.86429s) started
T02 >> 1463180830.19921589 Redistribute (0.05839s) started
T02 << 1463180830.19935894 Redistribute (0.05854s) stopped
T02 << 1463180830.38317490 Basic WFS set positions (24.04827s) stopped
T02 >> 1463180830.38323498 Basis functions set positions (361.92719s) started
T02 << 1463180832.90855503 Basis functions set positions (364.45251s) stopped
T02 >> 1463180832.91217399 TCI: Calculate S, T, P (3420.02996s) started
T02 << 1463180856.66855407 TCI: Calculate S, T, P (3443.78634s) stopped
T02 >> 1463180856.66870499 blocked summation (7002.54706s) started
T02 << 1463180916.44605994 blocked summation (7062.32442s) stopped
T02 >> 1463180916.45487809 Scalapack redistribute (806.94253s) started
T02 << 1463180920.07942104 Scalapack redistribute (810.56708s) stopped
T02 >> 1463180920.08048606 blocked summation (7062.32446s) started
T02 << 1463180921.05518889 blocked summation (7063.29916s) stopped
T02 >> 1463180921.06490707 Scalapack redistribute (810.56712s) started
T02 << 1463180921.34220600 Scalapack redistribute (810.84442s) stopped
T02 >> 1463180921.34459996 Redistribute (0.23352s) started
T02 << 1463180921.34544206 Redistribute (0.23436s) stopped
T02 >> 1463180923.34424090 Redistribute (0.23438s) started
T02 << 1463180923.34495902 Redistribute (0.23510s) stopped
T02 >> 1463180923.36508012 LCAO WFS Initialize (11576.43142s) started
T02 >> 1463180923.36512589 Density initialize from wavefunctions (2250.41269s) started
T02 >> 1463180923.36969399 Calculate density matrix (1543.16356s) started
T02 << 1463180934.37987804 Calculate density matrix (1554.17375s) stopped
T02 >> 1463180934.37995410 Construct density (206.70820s) started
T02 << 1463180935.69699597 Construct density (208.02524s) stopped
T02 >> 1463180935.71168494 Symmetrize density (0.01258s) started
T02 << 1463180935.71175408 Symmetrize density (0.01265s) stopped
T02 << 1463180938.86736298 Density initialize from wavefunctions (2265.91493s) stopped
T02 >> 1463180938.86800909 Hamiltonian (9324.98592s) started
T02 >> 1463180938.86805797 vbar (3.77456s) started
T02 << 1463180938.89373207 vbar (3.80024s) stopped
T02 >> 1463180938.89385700 XC 3D grid (4333.45675s) started
T02 >> 1463180939.39748812 van der Waals (4192.64112s) started
T02 >> 1463180939.50202703 semilocal (851.08581s) started
T02 << 1463180944.96968508 semilocal (856.55347s) stopped
T02 >> 1463180945.04219007 redistribute (417.01673s) started
T02 << 1463180945.95118904 redistribute (417.92572s) stopped
T02 >> 1463180945.95124006 libvdwxc nonlocal (2896.98647s) started
T02 << 1463180964.52230406 libvdwxc nonlocal (2915.55754s) stopped
T02 >> 1463180964.52238488 redistribute (417.92577s) started
T02 << 1463180966.12657404 redistribute (419.52995s) stopped
T02 << 1463180966.12760091 van der Waals (4219.37124s) stopped
T02 << 1463180966.55291200 XC 3D grid (4361.11580s) stopped
T02 >> 1463180966.55295992 Poisson (1558.28625s) started
T02 << 1463180976.52204609 Poisson (1568.25534s) stopped
T02 >> 1463180976.52212501 Hartree integrate/restrict (59.92641s) started
T02 << 1463180976.56124401 Hartree integrate/restrict (59.96553s) stopped
T02 >> 1463180976.56132603 Hartree integrate/restrict (59.96559s) started
T02 << 1463180976.90163398 Hartree integrate/restrict (60.30589s) stopped
T02 >> 1463180976.90171099 Atomic (1806.42190s) started
T02 >> 1463180976.90565300 XC Correction (0.00615s) started
T02 << 1463180976.90567303 XC Correction (0.00617s) stopped
T02 << 1463180990.53801203 Atomic (1820.05820s) stopped
T02 >> 1463180990.53821206 Communicate (1563.03608s) started
T02 << 1463181004.98660803 Communicate (1577.48448s) stopped
T02 << 1463181004.98664904 Hamiltonian (9391.10456s) stopped
T02 << 1463181004.98666191 LCAO WFS Initialize (11658.05300s) stopped
T02 << 1463181004.99932408 Initialization (23683.67547s) stopped
T02 >> 1463181005.02729511 SCF-cycle (103670.64971s) started
T02 >> 1463181005.02735400 LCAO eigensolver (55429.86410s) started
T02 >> 1463181005.02736807 Potential matrix (1152.27373s) started
T02 << 1463181006.45078897 Potential matrix (1153.69715s) stopped
T02 >> 1463181006.45085597 DistributedAtomicCorrection (643.10607s) started
T02 << 1463181007.25330710 DistributedAtomicCorrection (643.90852s) stopped
T02 >> 1463181007.25341797 Distribute overlap matrix (5891.03442s) started
T02 >> 1463181007.25344110 blocked summation (4862.00348s) started
T02 << 1463181015.27122211 blocked summation (4870.02126s) stopped
T02 >> 1463181015.28173304 Scalapack redistribute (1021.28540s) started
T02 << 1463181015.57331204 Scalapack redistribute (1021.57698s) stopped
T02 << 1463181015.57338405 Distribute overlap matrix (5899.35439s) stopped
T02 >> 1463181015.57766509 Blacs Orbital Layouts (45483.15676s) started
T02 >> 1463181015.58553290 General diagonalize (45237.35430s) started
T02 << 1463181073.56974506 General diagonalize (45295.33851s) stopped
T02 >> 1463181073.56979609 Redistribute coefs (3.99207s) started
T02 << 1463181073.57531190 Redistribute coefs (3.99759s) stopped
T02 >> 1463181073.57535911 Send coefs to domains (234.90628s) started
T02 << 1463181073.70859194 Send coefs to domains (235.03951s) stopped
T02 << 1463181073.70883012 Blacs Orbital Layouts (45541.28792s) stopped
T02 >> 1463181073.70886207 Calculate projections (2256.37765s) started
T02 << 1463181076.45904207 Calculate projections (2259.12783s) stopped
T02 << 1463181076.45946002 LCAO eigensolver (55501.29621s) stopped
T02 >> 1463181077.72960901 Density (12292.13672s) started
T02 >> 1463181077.72962594 Pseudo density (10153.23323s) started
T02 >> 1463181077.73261499 Calculate density matrix (9275.42473s) started
T02 << 1463181092.61591792 Calculate density matrix (9290.30803s) stopped
T02 >> 1463181092.61603403 Construct density (864.68469s) started
T02 << 1463181093.93778610 Construct density (866.00644s) stopped
T02 >> 1463181093.95269990 Symmetrize density (0.05336s) started
T02 << 1463181093.95276904 Symmetrize density (0.05343s) stopped
T02 << 1463181093.95477295 Pseudo density (10169.45838s) stopped
T02 >> 1463181093.95483994 Atomic density matrices (1872.24759s) started
T02 << 1463181096.85683608 Atomic density matrices (1875.14959s) stopped
T02 >> 1463181096.85689402 Multipole moments (9.22898s) started
T02 << 1463181096.87364602 Multipole moments (9.24573s) stopped
T02 >> 1463181096.87367392 Normalize (4.14192s) started
T02 << 1463181096.87943602 Normalize (4.14768s) stopped
T02 >> 1463181096.87950397 Mix (253.22922s) started
T02 << 1463181097.23798490 Mix (253.58770s) stopped
T02 << 1463181097.23805404 Density (12311.64516s) stopped
T02 >> 1463181097.23809409 Hamiltonian (34975.73232s) started
T02 >> 1463181097.23811293 vbar (15.65621s) started
T02 << 1463181097.26526308 vbar (15.68336s) stopped
T02 >> 1463181097.26537895 XC 3D grid (17984.51739s) started
T02 >> 1463181097.76077509 van der Waals (17401.58517s) started
T02 >> 1463181097.86246490 semilocal (3499.55245s) started
T02 << 1463181103.20779109 semilocal (3504.89777s) stopped
T02 >> 1463181103.27630305 redistribute (1775.40351s) started
T02 << 1463181104.28130198 redistribute (1776.40851s) stopped
T02 >> 1463181104.28148794 libvdwxc nonlocal (12012.09117s) started
T02 << 1463181122.95032001 libvdwxc nonlocal (12030.76001s) stopped
T02 >> 1463181122.95040298 redistribute (1776.40855s) started
T02 << 1463181124.55470991 redistribute (1778.01286s) stopped
T02 << 1463181124.55591297 van der Waals (17428.38031s) stopped
T02 << 1463181124.97752905 XC 3D grid (18012.22954s) stopped
T02 >> 1463181124.97757697 Poisson (3163.54428s) started
T02 << 1463181129.37449098 Poisson (3167.94119s) stopped
T02 >> 1463181129.37459898 Hartree integrate/restrict (247.47541s) started
T02 << 1463181129.41349006 Hartree integrate/restrict (247.51430s) stopped
T02 >> 1463181129.41358709 Hartree integrate/restrict (247.51437s) started
T02 << 1463181129.83855104 Hartree integrate/restrict (247.93933s) stopped
T02 >> 1463181129.83862805 Atomic (7195.03285s) started
T02 >> 1463181129.84191990 XC Correction (0.02436s) started
T02 << 1463181129.84193993 XC Correction (0.02438s) stopped
T02 << 1463181143.57634711 Atomic (7208.77057s) stopped
T02 >> 1463181143.57648993 Communicate (6369.31093s) started
T02 << 1463181157.88194895 Communicate (6383.61639s) stopped
T02 << 1463181157.88198590 Hamiltonian (35036.37621s) stopped
T02 >> 1463181157.88200998 LCAO eigensolver (55501.29622s) started
T02 >> 1463181157.88202310 Potential matrix (1153.69719s) started
T02 << 1463181159.31004691 Potential matrix (1155.12521s) stopped
T02 >> 1463181159.31011605 DistributedAtomicCorrection (643.90856s) started
T02 << 1463181160.10815692 DistributedAtomicCorrection (644.70660s) stopped
T02 >> 1463181160.10826802 Distribute overlap matrix (5899.35440s) started
T02 >> 1463181160.10829091 blocked summation (4870.02129s) started
T02 << 1463181168.04127789 blocked summation (4877.95428s) stopped
T02 >> 1463181168.05167508 Scalapack redistribute (1021.57703s) started
T02 << 1463181168.33353806 Scalapack redistribute (1021.85890s) stopped
T02 << 1463181168.33362198 Distribute overlap matrix (5907.57976s) stopped
T02 >> 1463181168.33790398 Blacs Orbital Layouts (45541.28794s) started
T02 >> 1463181168.34557796 General diagonalize (45295.33855s) started
T02 << 1463181227.42495108 General diagonalize (45354.41792s) stopped
T02 >> 1463181227.42500401 Redistribute coefs (3.99762s) started
T02 << 1463181227.43031406 Redistribute coefs (4.00293s) stopped
T02 >> 1463181227.43036199 Send coefs to domains (235.03955s) started
T02 << 1463181227.71022701 Send coefs to domains (235.31942s) stopped
T02 << 1463181227.71045399 Blacs Orbital Layouts (45600.66049s) stopped
T02 >> 1463181227.71050811 Calculate projections (2259.12789s) started
T02 << 1463181230.45945001 Calculate projections (2261.87683s) stopped
T02 << 1463181230.45969296 LCAO eigensolver (55573.87391s) stopped
T02 >> 1463181231.72232699 Density (12311.64518s) started
T02 >> 1463181231.72234297 Pseudo density (10169.45843s) started
T02 >> 1463181231.72519302 Calculate density matrix (9290.30813s) started
T02 << 1463181246.02006507 Calculate density matrix (9304.60300s) stopped
T02 >> 1463181246.02013397 Construct density (866.00650s) started
T02 << 1463181247.33729291 Construct density (867.32366s) stopped
T02 >> 1463181247.35144591 Symmetrize density (0.05345s) started
T02 << 1463181247.35151410 Symmetrize density (0.05352s) stopped
T02 << 1463181247.35349298 Pseudo density (10185.08958s) stopped
T02 >> 1463181247.35355806 Atomic density matrices (1875.14962s) started
T02 << 1463181250.34182811 Atomic density matrices (1878.13789s) stopped
T02 >> 1463181250.34188509 Multipole moments (9.24575s) started
T02 << 1463181250.35856295 Multipole moments (9.26243s) stopped
T02 >> 1463181250.35858798 Normalize (4.14773s) started
T02 << 1463181250.36438704 Normalize (4.15353s) stopped
T02 >> 1463181250.36448789 Mix (253.58777s) started
T02 << 1463181250.75442100 Mix (253.97770s) stopped
T02 << 1463181250.75450993 Density (12330.67736s) stopped
T02 >> 1463181250.75454497 Hamiltonian (35036.37623s) started
T02 >> 1463181250.75456190 vbar (15.68342s) started
T02 << 1463181250.78205395 vbar (15.71091s) stopped
T02 >> 1463181250.78220105 XC 3D grid (18012.22958s) started
T02 >> 1463181251.21678710 van der Waals (17428.38036s) started
T02 >> 1463181251.31939912 semilocal (3504.89790s) started
T02 << 1463181256.68685603 semilocal (3510.26535s) stopped
T02 >> 1463181256.75534105 redistribute (1778.01291s) started
T02 << 1463181257.80570889 redistribute (1779.06327s) stopped
T02 >> 1463181257.80589509 libvdwxc nonlocal (12030.76006s) started
T02 << 1463181276.37628388 libvdwxc nonlocal (12049.33045s) stopped
T02 >> 1463181276.37637210 redistribute (1779.06331s) started
T02 << 1463181278.03115201 redistribute (1780.71809s) stopped
T02 << 1463181278.03227592 van der Waals (17455.19585s) stopped
T02 << 1463181278.45933795 XC 3D grid (18039.90671s) stopped
T02 >> 1463181278.45938897 Poisson (3167.94127s) started
T02 << 1463181282.85236406 Poisson (3172.33424s) stopped
T02 >> 1463181282.85247397 Hartree integrate/restrict (247.93937s) started
T02 << 1463181282.89639711 Hartree integrate/restrict (247.98329s) stopped
T02 >> 1463181282.89645696 Hartree integrate/restrict (247.98333s) started
T02 << 1463181283.22458005 Hartree integrate/restrict (248.31145s) stopped
T02 >> 1463181283.22467399 Atomic (7208.77059s) started
T02 >> 1463181283.22825909 XC Correction (0.02439s) started
T02 << 1463181283.22828794 XC Correction (0.02442s) stopped
T02 << 1463181296.89840293 Atomic (7222.44432s) stopped
T02 >> 1463181296.89856100 Communicate (6383.61642s) started
T02 << 1463181311.45813608 Communicate (6398.17599s) stopped
T02 << 1463181311.45817995 Hamiltonian (35097.07986s) stopped
T02 >> 1463181311.45820904 LCAO eigensolver (55573.87393s) started
T02 >> 1463181311.45822310 Potential matrix (1155.12525s) started
T02 << 1463181312.88066506 Potential matrix (1156.54769s) stopped
T02 >> 1463181312.88075304 DistributedAtomicCorrection (644.70663s) started
T02 << 1463181313.70291495 DistributedAtomicCorrection (645.52879s) stopped
T02 >> 1463181313.70306110 Distribute overlap matrix (5907.57977s) started
T02 >> 1463181313.70308709 blocked summation (4877.95431s) started
T02 << 1463181321.56035995 blocked summation (4885.81158s) stopped
T02 >> 1463181321.56915998 Scalapack redistribute (1021.85894s) started
T02 << 1463181321.86720896 Scalapack redistribute (1022.15699s) stopped
T02 << 1463181321.86729002 Distribute overlap matrix (5915.74400s) stopped
T02 >> 1463181321.87176800 Blacs Orbital Layouts (45600.66051s) started
T02 >> 1463181321.87970495 General diagonalize (45354.41797s) started
T02 << 1463181379.75237608 General diagonalize (45412.29064s) stopped
T02 >> 1463181379.75241899 Redistribute coefs (4.00297s) started
T02 << 1463181379.75740194 Redistribute coefs (4.00795s) stopped
T02 >> 1463181379.75744200 Send coefs to domains (235.31946s) started
T02 << 1463181379.85477209 Send coefs to domains (235.41679s) stopped
T02 << 1463181379.85511994 Blacs Orbital Layouts (45658.64386s) stopped
T02 >> 1463181379.85516310 Calculate projections (2261.87689s) started
T02 << 1463181382.62131500 Calculate projections (2264.64304s) stopped
T02 << 1463181382.62153697 LCAO eigensolver (55645.03725s) stopped
T02 >> 1463181383.88443089 Density (12330.67738s) started
T02 >> 1463181383.88444591 Pseudo density (10185.08964s) started
T02 >> 1463181383.88799405 Calculate density matrix (9304.60304s) started
T02 << 1463181398.14923692 Calculate density matrix (9318.86429s) stopped
T02 >> 1463181398.14932203 Construct density (867.32372s) started
T02 << 1463181399.45997000 Construct density (868.63437s) stopped
T02 >> 1463181399.47572207 Symmetrize density (0.05353s) started
T02 << 1463181399.47577810 Symmetrize density (0.05359s) stopped
T02 << 1463181399.47802901 Pseudo density (10200.68322s) stopped
T02 >> 1463181399.47808290 Atomic density matrices (1878.13792s) started
T02 << 1463181402.40071297 Atomic density matrices (1881.06055s) stopped
T02 >> 1463181402.40076399 Multipole moments (9.26244s) started
T02 << 1463181402.41758990 Multipole moments (9.27927s) stopped
T02 >> 1463181402.41761708 Normalize (4.15361s) started
T02 << 1463181402.42622995 Normalize (4.16222s) stopped
T02 >> 1463181402.42627096 Mix (253.97779s) started
T02 << 1463181402.82484794 Mix (254.37636s) stopped
T02 << 1463181402.82490611 Density (12349.61785s) stopped
T02 >> 1463181402.82493305 Hamiltonian (35097.07987s) started
T02 >> 1463181402.82494712 vbar (15.71100s) started
T02 << 1463181402.84547091 vbar (15.73152s) stopped
T02 >> 1463181402.84557199 XC 3D grid (18039.90675s) started
T02 >> 1463181403.33117199 van der Waals (17455.19588s) started
T02 >> 1463181403.44087410 semilocal (3510.26544s) started
T02 << 1463181408.88430905 semilocal (3515.70887s) stopped
T02 >> 1463181408.95196509 redistribute (1780.71816s) started
T02 << 1463181409.87960911 redistribute (1781.64581s) stopped
T02 >> 1463181409.87974405 libvdwxc nonlocal (12049.33051s) started
T02 << 1463181428.62208390 libvdwxc nonlocal (12068.07285s) stopped
T02 >> 1463181428.62216091 redistribute (1781.64584s) started
T02 << 1463181430.57396197 redistribute (1783.59764s) stopped
T02 << 1463181430.57535911 van der Waals (17482.44007s) stopped
T02 << 1463181431.00411797 XC 3D grid (18068.06530s) stopped
T02 >> 1463181431.00415897 Poisson (3172.33433s) started
T02 << 1463181435.44390607 Poisson (3176.77408s) stopped
T02 >> 1463181435.44401097 Hartree integrate/restrict (248.31149s) started
T02 << 1463181435.47959495 Hartree integrate/restrict (248.34708s) stopped
T02 >> 1463181435.47966194 Hartree integrate/restrict (248.34712s) started
T02 << 1463181435.83329296 Hartree integrate/restrict (248.70075s) stopped
T02 >> 1463181435.83336902 Atomic (7222.44435s) started
T02 >> 1463181435.83627105 XC Correction (0.02443s) started
T02 << 1463181435.83629298 XC Correction (0.02445s) stopped
T02 << 1463181449.46123910 Atomic (7236.07222s) stopped
T02 >> 1463181449.46136904 Communicate (6398.17602s) started
T02 << 1463181463.87221003 Communicate (6412.58687s) stopped
T02 << 1463181463.87224507 Hamiltonian (35158.12719s) stopped
T02 >> 1463181463.87226892 LCAO eigensolver (55645.03727s) started
T02 >> 1463181463.87228107 Potential matrix (1156.54774s) started
T02 << 1463181465.29629302 Potential matrix (1157.97175s) stopped
T02 >> 1463181465.29636312 DistributedAtomicCorrection (645.52884s) started
T02 << 1463181466.08684397 DistributedAtomicCorrection (646.31932s) stopped
T02 >> 1463181466.08695006 Distribute overlap matrix (5915.74401s) started
T02 >> 1463181466.08697295 blocked summation (4885.81162s) started
T02 << 1463181474.05127692 blocked summation (4893.77592s) stopped
T02 >> 1463181474.06119704 Scalapack redistribute (1022.15703s) started
T02 << 1463181474.35089302 Scalapack redistribute (1022.44673s) stopped
T02 << 1463181474.35096598 Distribute overlap matrix (5924.00803s) stopped
T02 >> 1463181474.35559106 Blacs Orbital Layouts (45658.64388s) started
T02 >> 1463181474.36342502 General diagonalize (45412.29067s) started
T02 << 1463181528.83369803 General diagonalize (45466.76095s) stopped
T02 >> 1463181528.83374000 Redistribute coefs (4.00799s) started
T02 << 1463181528.83833289 Redistribute coefs (4.01258s) stopped
T02 >> 1463181528.83837199 Send coefs to domains (235.41684s) started
T02 << 1463181529.21784496 Send coefs to domains (235.79632s) stopped
T02 << 1463181529.21811891 Blacs Orbital Layouts (45713.50641s) stopped
T02 >> 1463181529.21816397 Calculate projections (2264.64310s) started
T02 << 1463181531.98850799 Calculate projections (2267.41344s) stopped
T02 << 1463181531.98883510 LCAO eigensolver (55713.15384s) stopped
T02 >> 1463181533.24891996 Density (12349.61787s) started
T02 >> 1463181533.24893594 Pseudo density (10200.68326s) started
T02 >> 1463181533.25182390 Calculate density matrix (9318.86435s) started
T02 << 1463181547.55772209 Calculate density matrix (9333.17024s) stopped
T02 >> 1463181547.55781102 Construct density (868.63442s) started
T02 << 1463181548.87370396 Construct density (869.95031s) stopped
T02 >> 1463181548.88988090 Symmetrize density (0.05361s) started
T02 << 1463181548.88993692 Symmetrize density (0.05366s) stopped
T02 << 1463181548.89220691 Pseudo density (10216.32653s) stopped
T02 >> 1463181548.89226198 Atomic density matrices (1881.06057s) started
T02 << 1463181551.74545002 Atomic density matrices (1883.91376s) stopped
T02 >> 1463181551.74550200 Multipole moments (9.27929s) started
T02 << 1463181551.76238298 Multipole moments (9.29617s) stopped
T02 >> 1463181551.76240706 Normalize (4.16225s) started
T02 << 1463181551.76850295 Normalize (4.16834s) stopped
T02 >> 1463181551.76854300 Mix (254.37642s) started
T02 << 1463181552.20050001 Mix (254.80838s) stopped
T02 << 1463181552.20054197 Density (12368.56949s) stopped
T02 >> 1463181552.20056391 Hamiltonian (35158.12720s) started
T02 >> 1463181552.20057702 vbar (15.73158s) started
T02 << 1463181552.22407889 vbar (15.75508s) stopped
T02 >> 1463181552.22420096 XC 3D grid (18068.06533s) started
T02 >> 1463181552.70148897 van der Waals (17482.44013s) started
T02 >> 1463181552.80832696 semilocal (3515.70894s) started
T02 << 1463181558.24936008 semilocal (3521.14997s) stopped
T02 >> 1463181558.31636500 redistribute (1783.59768s) started
T02 << 1463181559.23056293 redistribute (1784.51188s) stopped
T02 >> 1463181559.23069501 libvdwxc nonlocal (12068.07291s) started
T02 << 1463181577.53478694 libvdwxc nonlocal (12086.37700s) stopped
T02 >> 1463181577.53483891 redistribute (1784.51191s) started
T02 << 1463181580.15591693 redistribute (1787.13299s) stopped
T02 << 1463181580.15749002 van der Waals (17509.89613s) stopped
T02 << 1463181580.57375407 XC 3D grid (18096.41489s) stopped
T02 >> 1463181580.57379794 Poisson (3176.77416s) started
T02 << 1463181584.92612195 Poisson (3181.12648s) stopped
T02 >> 1463181584.92619491 Hartree integrate/restrict (248.70078s) started
T02 << 1463181584.96376300 Hartree integrate/restrict (248.73835s) stopped
T02 >> 1463181584.96382499 Hartree integrate/restrict (248.73839s) started
T02 << 1463181585.32058406 Hartree integrate/restrict (249.09515s) stopped
T02 >> 1463181585.32066011 Atomic (7236.07225s) started
T02 >> 1463181585.32355309 XC Correction (0.02447s) started
T02 << 1463181585.32357788 XC Correction (0.02449s) stopped
T02 << 1463181598.68375301 Atomic (7249.43534s) stopped
T02 >> 1463181598.68387890 Communicate (6412.58689s) started
T02 << 1463181613.31447196 Communicate (6427.21748s) stopped
T02 << 1463181613.31451201 Hamiltonian (35219.24115s) stopped
T02 >> 1463181613.31453800 LCAO eigensolver (55713.15386s) started
T02 >> 1463181613.31454992 Potential matrix (1157.97179s) started
T02 << 1463181614.72642303 Potential matrix (1159.38367s) stopped
T02 >> 1463181614.72649288 DistributedAtomicCorrection (646.31935s) started
T02 << 1463181615.52583599 DistributedAtomicCorrection (647.11869s) stopped
T02 >> 1463181615.52594209 Distribute overlap matrix (5924.00804s) started
T02 >> 1463181615.52596498 blocked summation (4893.77595s) started
T02 << 1463181623.49564195 blocked summation (4901.74563s) stopped
T02 >> 1463181623.50503206 Scalapack redistribute (1022.44676s) started
T02 << 1463181623.79118490 Scalapack redistribute (1022.73292s) stopped
T02 << 1463181623.79126501 Distribute overlap matrix (5932.27337s) stopped
T02 >> 1463181623.79643893 Blacs Orbital Layouts (45713.50643s) started
T02 >> 1463181623.80428290 General diagonalize (45466.76098s) started
T02 << 1463181679.97268200 General diagonalize (45522.92938s) stopped
T02 >> 1463181679.97273397 Redistribute coefs (4.01261s) started
T02 << 1463181679.97850394 Redistribute coefs (4.01838s) stopped
T02 >> 1463181679.97855806 Send coefs to domains (235.79639s) started
T02 << 1463181680.10301900 Send coefs to domains (235.92086s) stopped
T02 << 1463181680.10328698 Blacs Orbital Layouts (45769.81328s) stopped
T02 >> 1463181680.10333610 Calculate projections (2267.41349s) started
T02 << 1463181682.85593009 Calculate projections (2270.16608s) stopped
T02 << 1463181682.85632801 LCAO eigensolver (55782.69565s) stopped
T02 << 1463181684.12208605 SCF-cycle (104349.74450s) stopped
T02 >> 1463181688.74280095 Force calculation (13595.48420s) started
T02 >> 1463181688.74283910 LCAO forces (10943.48681s) started
T02 >> 1463181688.74319100 Initial (0.00355s) started
T02 << 1463181688.74320197 Initial (0.00356s) stopped
T02 >> 1463181688.75048590 Get density matrix (5831.66790s) started
T02 << 1463181697.95690298 Get density matrix (5840.87431s) stopped
T02 >> 1463181697.95697403 Potential (1513.54193s) started
T02 << 1463181707.49091196 Potential (1523.07587s) stopped
T02 >> 1463181707.49098206 Get density matrix (5840.87437s) started
T02 << 1463181735.58560395 Get density matrix (5868.96899s) stopped
T02 >> 1463181735.58567905 Prepare TCI loop (449.55955s) started
T02 >> 1463181735.58618999 Get neighbors (341.57141s) started
T02 << 1463181738.01107001 Get neighbors (343.99629s) stopped
T02 >> 1463181738.01141000 broadcast dH (107.80233s) started
T02 << 1463181738.91873598 broadcast dH (108.70966s) stopped
T02 << 1463181738.91878796 Prepare TCI loop (452.89266s) stopped
T02 >> 1463181738.91880798 Not so complicated loop (1009.70570s) started
T02 << 1463181745.66549706 Not so complicated loop (1016.45239s) stopped
T02 >> 1463181745.81996489 Complicated loop (2114.69678s) started
T02 << 1463181759.91493297 Complicated loop (2128.79175s) stopped
T02 >> 1463181759.92865491 Wait for sum (0.01714s) started
T02 << 1463181759.92875004 Wait for sum (0.01724s) stopped
T02 << 1463181759.92876506 LCAO forces (11014.67273s) stopped
T02 << 1463181777.51515508 Force calculation (13684.25655s) stopped
T02 >> 1463181777.53638697 Initialization (23683.67549s) started
T02 << 1463181777.53660893 Initialization (23683.67571s) stopped
T02 >> 1463181777.53689289 Initialization (23683.67572s) started
T02 << 1463181777.53703308 Initialization (23683.67586s) stopped
T02 >> 1463181777.53716803 Initialization (23683.67588s) started
T02 << 1463181777.53730297 Initialization (23683.67601s) stopped
T02 >> 1463181797.85780311 Initialization (23683.67603s) started
T02 >> 1463181797.92414093 Basic WFS set positions (24.04830s) started
T02 >> 1463181797.92416811 Redistribute (0.05855s) started
T02 << 1463181797.92430401 Redistribute (0.05869s) stopped
T02 << 1463181798.10867810 Basic WFS set positions (24.23284s) stopped
T02 >> 1463181798.10872602 Basis functions set positions (364.45255s) started
T02 << 1463181800.59763408 Basis functions set positions (366.94145s) stopped
T02 >> 1463181800.60207891 TCI: Calculate S, T, P (3443.78638s) started
T02 << 1463181824.60512805 TCI: Calculate S, T, P (3467.78943s) stopped
T02 >> 1463181824.60527706 blocked summation (7063.29920s) started
T02 << 1463181882.74742293 blocked summation (7121.44135s) stopped
T02 >> 1463181882.75656295 Scalapack redistribute (810.84447s) started
T02 << 1463181886.67896700 Scalapack redistribute (814.76687s) stopped
T02 >> 1463181886.68013310 blocked summation (7121.44141s) started
T02 << 1463181887.78490591 blocked summation (7122.54618s) stopped
T02 >> 1463181887.79419398 Scalapack redistribute (814.76692s) started
T02 << 1463181888.08007789 Scalapack redistribute (815.05280s) stopped
T02 >> 1463181888.08246493 Redistribute (0.23512s) started
T02 << 1463181888.08330894 Redistribute (0.23596s) stopped
T02 >> 1463181890.02126694 Redistribute (0.23598s) started
T02 << 1463181890.02199507 Redistribute (0.23671s) stopped
T02 >> 1463181890.03810406 LCAO WFS Initialize (11658.05302s) started
T02 >> 1463181890.03815889 Density initialize from wavefunctions (2265.91500s) started
T02 >> 1463181890.04260492 Calculate density matrix (1554.17380s) started
T02 << 1463181899.97974396 Calculate density matrix (1564.11094s) stopped
T02 >> 1463181899.97981501 Construct density (208.02530s) started
T02 << 1463181901.29625607 Construct density (209.34174s) stopped
T02 >> 1463181901.31027794 Symmetrize density (0.01267s) started
T02 << 1463181901.31034708 Symmetrize density (0.01274s) stopped
T02 << 1463181904.50765300 Density initialize from wavefunctions (2280.38449s) stopped
T02 >> 1463181904.50816011 Hamiltonian (9391.10457s) started
T02 >> 1463181904.50817990 vbar (3.80031s) started
T02 << 1463181904.54291296 vbar (3.83504s) stopped
T02 >> 1463181904.54300404 XC 3D grid (4361.11584s) started
T02 >> 1463181904.98459911 van der Waals (4219.37127s) started
T02 >> 1463181905.09054899 semilocal (856.55353s) started
T02 << 1463181910.54571700 semilocal (862.00869s) stopped
T02 >> 1463181910.61318111 redistribute (419.53001s) started
T02 << 1463181911.56707191 redistribute (420.48390s) stopped
T02 >> 1463181911.56715703 libvdwxc nonlocal (2915.55760s) started
T02 << 1463181930.37941408 libvdwxc nonlocal (2934.36985s) stopped
T02 >> 1463181930.37946510 redistribute (420.48397s) started
T02 << 1463181931.94441295 redistribute (422.04892s) stopped
T02 << 1463181931.94595599 van der Waals (4246.33263s) stopped
T02 << 1463181932.36199093 XC 3D grid (4388.93483s) stopped
T02 >> 1463181932.36204410 Poisson (1568.25540s) started
T02 << 1463181942.26765990 Poisson (1578.16101s) stopped
T02 >> 1463181942.26779199 Hartree integrate/restrict (60.30593s) started
T02 << 1463181942.30983591 Hartree integrate/restrict (60.34797s) stopped
T02 >> 1463181942.30993295 Hartree integrate/restrict (60.34804s) started
T02 << 1463181942.66417789 Hartree integrate/restrict (60.70229s) stopped
T02 >> 1463181942.66428089 Atomic (1820.05823s) started
T02 >> 1463181942.66883206 XC Correction (0.00618s) started
T02 << 1463181942.66885996 XC Correction (0.00621s) stopped
T02 << 1463181956.38465500 Atomic (1833.77861s) stopped
T02 >> 1463181956.38492703 Communicate (1577.48451s) started
T02 << 1463181970.87914991 Communicate (1591.97873s) stopped
T02 << 1463181970.87919497 Hamiltonian (9457.47560s) stopped
T02 << 1463181970.87921000 LCAO WFS Initialize (11738.89412s) stopped
T02 << 1463181970.89254498 Initialization (23856.71077s) stopped
T02 >> 1463181970.92321110 SCF-cycle (104349.74452s) started
T02 >> 1463181970.92327809 LCAO eigensolver (55782.69567s) started
T02 >> 1463181970.92329311 Potential matrix (1159.38371s) started
T02 << 1463181972.33989000 Potential matrix (1160.80031s) stopped
T02 >> 1463181972.33997703 DistributedAtomicCorrection (647.11873s) started
T02 << 1463181973.17250109 DistributedAtomicCorrection (647.95125s) stopped
T02 >> 1463181973.17265606 Distribute overlap matrix (5932.27338s) started
T02 >> 1463181973.17268300 blocked summation (4901.74566s) started
T02 << 1463181981.02055597 blocked summation (4909.59353s) stopped
T02 >> 1463181981.03003001 Scalapack redistribute (1022.73296s) started
T02 << 1463181981.31774592 Scalapack redistribute (1023.02068s) stopped
T02 << 1463181981.31782889 Distribute overlap matrix (5940.41855s) stopped
T02 >> 1463181981.32303905 Blacs Orbital Layouts (45769.81330s) started
T02 >> 1463181981.33135200 General diagonalize (45522.92942s) started
T02 << 1463182038.40613890 General diagonalize (45580.00421s) stopped
T02 >> 1463182038.40619206 Redistribute coefs (4.01842s) started
T02 << 1463182038.41131997 Redistribute coefs (4.02355s) stopped
T02 >> 1463182038.41137099 Send coefs to domains (235.92090s) started
T02 << 1463182038.50631809 Send coefs to domains (236.01585s) stopped
T02 << 1463182038.50677395 Blacs Orbital Layouts (45826.99703s) stopped
T02 >> 1463182038.50680709 Calculate projections (2270.16614s) started
T02 << 1463182041.25593495 Calculate projections (2272.91527s) stopped
T02 << 1463182041.25629210 LCAO eigensolver (55853.02868s) stopped
T02 >> 1463182042.52467895 Density (12368.56950s) started
T02 >> 1463182042.52469611 Pseudo density (10216.32658s) started
T02 >> 1463182042.52733898 Calculate density matrix (9333.17031s) started
T02 << 1463182056.77911592 Calculate density matrix (9347.42209s) stopped
T02 >> 1463182056.77919197 Construct density (869.95036s) started
T02 << 1463182058.09522510 Construct density (871.26640s) stopped
T02 >> 1463182058.10966992 Symmetrize density (0.05368s) started
T02 << 1463182058.10973907 Symmetrize density (0.05375s) stopped
T02 << 1463182058.11159706 Pseudo density (10231.91348s) stopped
T02 >> 1463182058.11166596 Atomic density matrices (1883.91379s) started
T02 << 1463182061.10387301 Atomic density matrices (1886.90600s) stopped
T02 >> 1463182061.10393000 Multipole moments (9.29619s) started
T02 << 1463182061.12070608 Multipole moments (9.31296s) stopped
T02 >> 1463182061.12073207 Normalize (4.16837s) started
T02 << 1463182061.12649393 Normalize (4.17413s) stopped
T02 >> 1463182061.12660003 Mix (254.80842s) started
T02 << 1463182061.48684311 Mix (255.16866s) stopped
T02 << 1463182061.48692393 Density (12387.53174s) stopped
T02 >> 1463182061.48695803 Hamiltonian (35219.24116s) started
T02 >> 1463182061.48697400 vbar (15.75515s) started
T02 << 1463182061.51042295 vbar (15.77860s) stopped
T02 >> 1463182061.51050806 XC 3D grid (18096.41492s) started
T02 >> 1463182061.98578906 van der Waals (17509.89618s) started
T02 >> 1463182062.09019303 semilocal (3521.15004s) started
T02 << 1463182067.44644094 semilocal (3526.50629s) stopped
T02 >> 1463182067.51458812 redistribute (1787.13307s) started
T02 << 1463182068.53491306 redistribute (1788.15340s) stopped
T02 >> 1463182068.53509092 libvdwxc nonlocal (12086.37703s) started
T02 << 1463182087.26294088 libvdwxc nonlocal (12105.10488s) stopped
T02 >> 1463182087.26302695 redistribute (1788.15344s) started
T02 << 1463182089.08419490 redistribute (1789.97460s) stopped
T02 << 1463182089.08621907 van der Waals (17536.99661s) stopped
T02 << 1463182089.49429607 XC 3D grid (18124.39871s) stopped
T02 >> 1463182089.49434710 Poisson (3181.12653s) started
T02 << 1463182093.90448499 Poisson (3185.53667s) stopped
T02 >> 1463182093.90455198 Hartree integrate/restrict (249.09518s) started
T02 << 1463182093.95055604 Hartree integrate/restrict (249.14119s) stopped
T02 >> 1463182093.95060611 Hartree integrate/restrict (249.14122s) started
T02 << 1463182094.27558494 Hartree integrate/restrict (249.46620s) stopped
T02 >> 1463182094.27568197 Atomic (7249.43536s) started
T02 >> 1463182094.27940893 XC Correction (0.02451s) started
T02 << 1463182094.27943802 XC Correction (0.02454s) stopped
T02 << 1463182108.01029897 Atomic (7263.16998s) stopped
T02 >> 1463182108.01047611 Communicate (6427.21751s) started
T02 << 1463182122.33424211 Communicate (6441.54128s) stopped
T02 << 1463182122.33427405 Hamiltonian (35280.08848s) stopped
T02 >> 1463182122.33429909 LCAO eigensolver (55853.02870s) started
T02 >> 1463182122.33431196 Potential matrix (1160.80036s) started
T02 << 1463182123.75461602 Potential matrix (1162.22066s) stopped
T02 >> 1463182123.75470710 DistributedAtomicCorrection (647.95130s) started
T02 << 1463182124.58218908 DistributedAtomicCorrection (648.77878s) stopped
T02 >> 1463182124.58233500 Distribute overlap matrix (5940.41856s) started
T02 >> 1463182124.58236003 blocked summation (4909.59357s) started
T02 << 1463182132.41518688 blocked summation (4917.42640s) stopped
T02 >> 1463182132.42458105 Scalapack redistribute (1023.02072s) started
T02 << 1463182132.71811199 Scalapack redistribute (1023.31425s) stopped
T02 << 1463182132.71819091 Distribute overlap matrix (5948.55442s) stopped
T02 >> 1463182132.72285891 Blacs Orbital Layouts (45826.99705s) started
T02 >> 1463182132.73131800 General diagonalize (45580.00425s) started
T02 << 1463182187.94038391 General diagonalize (45635.21332s) stopped
T02 >> 1463182187.94042802 Redistribute coefs (4.02359s) started
T02 << 1463182187.94528008 Redistribute coefs (4.02844s) stopped
T02 >> 1463182187.94532108 Send coefs to domains (236.01591s) started
T02 << 1463182188.10508490 Send coefs to domains (236.17567s) stopped
T02 << 1463182188.10565495 Blacs Orbital Layouts (45882.37985s) stopped
T02 >> 1463182188.10569692 Calculate projections (2272.91533s) started
T02 << 1463182190.87153196 Calculate projections (2275.68116s) stopped
T02 << 1463182190.87193704 LCAO eigensolver (55921.56634s) stopped
T02 >> 1463182192.12606692 Density (12387.53176s) started
T02 >> 1463182192.12608194 Pseudo density (10231.91353s) started
T02 >> 1463182192.12944698 Calculate density matrix (9347.42214s) started
T02 << 1463182206.56637406 Calculate density matrix (9361.85907s) stopped
T02 >> 1463182206.56646991 Construct density (871.26646s) started
T02 << 1463182207.88341403 Construct density (872.58340s) stopped
T02 >> 1463182207.89968491 Symmetrize density (0.05377s) started
T02 << 1463182207.89974189 Symmetrize density (0.05383s) stopped
T02 << 1463182207.90203500 Pseudo density (10247.68948s) stopped
T02 >> 1463182207.90209007 Atomic density matrices (1886.90603s) started
T02 << 1463182210.83196712 Atomic density matrices (1889.83590s) stopped
T02 >> 1463182210.83201790 Multipole moments (9.31298s) started
T02 << 1463182210.84887791 Multipole moments (9.32984s) stopped
T02 >> 1463182210.84890199 Normalize (4.17421s) started
T02 << 1463182210.85747910 Normalize (4.18279s) stopped
T02 >> 1463182210.85752392 Mix (255.16874s) started
T02 << 1463182211.26011109 Mix (255.57133s) stopped
T02 << 1463182211.26016212 Density (12406.66586s) stopped
T02 >> 1463182211.26018691 Hamiltonian (35280.08849s) started
T02 >> 1463182211.26020098 vbar (15.77864s) started
T02 << 1463182211.28925991 vbar (15.80770s) stopped
T02 >> 1463182211.28937101 XC 3D grid (18124.39875s) started
T02 >> 1463182211.74232602 van der Waals (17536.99669s) started
T02 >> 1463182211.85072088 semilocal (3526.50640s) started
T02 << 1463182217.29747391 semilocal (3531.95315s) stopped
T02 >> 1463182217.36601710 redistribute (1789.97469s) started
T02 << 1463182218.29156089 redistribute (1790.90024s) stopped
T02 >> 1463182218.29169106 libvdwxc nonlocal (12105.10494s) started
T02 << 1463182236.70936489 libvdwxc nonlocal (12123.52262s) stopped
T02 >> 1463182236.70943308 redistribute (1790.90027s) started
T02 << 1463182238.50847197 redistribute (1792.69931s) stopped
T02 << 1463182238.51069307 van der Waals (17563.76505s) stopped
T02 << 1463182238.92198110 XC 3D grid (18152.03136s) stopped
T02 >> 1463182238.92202401 Poisson (3185.53672s) started
T02 << 1463182243.37257910 Poisson (3189.98728s) stopped
T02 >> 1463182243.37266207 Hartree integrate/restrict (249.46624s) started
T02 << 1463182243.40974903 Hartree integrate/restrict (249.50333s) stopped
T02 >> 1463182243.40980506 Hartree integrate/restrict (249.50337s) started
T02 << 1463182243.74198008 Hartree integrate/restrict (249.83554s) stopped
T02 >> 1463182243.74206495 Atomic (7263.17001s) started
T02 >> 1463182243.74509311 XC Correction (0.02455s) started
T02 << 1463182243.74512100 XC Correction (0.02458s) stopped
T02 << 1463182257.48847795 Atomic (7276.91642s) stopped
T02 >> 1463182257.48861098 Communicate (6441.54130s) started
T02 << 1463182271.91884494 Communicate (6455.97153s) stopped
T02 << 1463182271.91888189 Hamiltonian (35340.74718s) stopped
T02 >> 1463182271.91890597 LCAO eigensolver (55921.56636s) started
T02 >> 1463182271.91891909 Potential matrix (1162.22072s) started
T02 << 1463182273.34788394 Potential matrix (1163.64968s) stopped
T02 >> 1463182273.34795403 DistributedAtomicCorrection (648.77882s) started
T02 << 1463182274.15377903 DistributedAtomicCorrection (649.58465s) stopped
T02 >> 1463182274.15389109 Distribute overlap matrix (5948.55443s) started
T02 >> 1463182274.15391493 blocked summation (4917.42644s) started
T02 << 1463182282.05827689 blocked summation (4925.33080s) stopped
T02 >> 1463182282.06858301 Scalapack redistribute (1023.31429s) started
T02 << 1463182282.35506201 Scalapack redistribute (1023.60077s) stopped
T02 << 1463182282.35515404 Distribute overlap matrix (5956.75570s) stopped
T02 >> 1463182282.35991907 Blacs Orbital Layouts (45882.37987s) started
T02 >> 1463182282.36815596 General diagonalize (45635.21335s) started
T02 << 1463182336.33525491 General diagonalize (45689.18045s) stopped
T02 >> 1463182336.33529806 Redistribute coefs (4.02847s) started
T02 << 1463182336.33974290 Redistribute coefs (4.03292s) stopped
T02 >> 1463182336.33978391 Send coefs to domains (236.17573s) started
T02 << 1463182336.44905901 Send coefs to domains (236.28501s) stopped
T02 << 1463182336.44945097 Blacs Orbital Layouts (45936.46940s) stopped
T02 >> 1463182336.44949102 Calculate projections (2275.68121s) started
T02 << 1463182339.22017789 Calculate projections (2278.45190s) stopped
T02 << 1463182339.22051811 LCAO eigensolver (55988.86797s) stopped
T02 >> 1463182340.46292210 Density (12406.66587s) started
T02 >> 1463182340.46293592 Pseudo density (10247.68953s) started
T02 >> 1463182340.46605110 Calculate density matrix (9361.85914s) started
T02 << 1463182354.71533608 Calculate density matrix (9376.10842s) stopped
T02 >> 1463182354.71541905 Construct density (872.58345s) started
T02 << 1463182356.03525805 Construct density (873.90329s) stopped
T02 >> 1463182356.05190396 Symmetrize density (0.05384s) started
T02 << 1463182356.05195999 Symmetrize density (0.05390s) stopped
T02 << 1463182356.05423403 Pseudo density (10263.28083s) stopped
T02 >> 1463182356.05428791 Atomic density matrices (1889.83593s) started
T02 << 1463182358.93583989 Atomic density matrices (1892.71748s) stopped
T02 >> 1463182358.93589211 Multipole moments (9.32986s) started
T02 << 1463182358.95295501 Multipole moments (9.34692s) stopped
T02 >> 1463182358.95298004 Normalize (4.18282s) started
T02 << 1463182358.95931792 Normalize (4.18916s) stopped
T02 >> 1463182358.95936203 Mix (255.57138s) started
T02 << 1463182359.35511398 Mix (255.96713s) stopped
T02 << 1463182359.35516906 Density (12425.55812s) stopped
T02 >> 1463182359.35519600 Hamiltonian (35340.74720s) started
T02 >> 1463182359.35521007 vbar (15.80777s) started
T02 << 1463182359.37469602 vbar (15.82725s) stopped
T02 >> 1463182359.37482691 XC 3D grid (18152.03139s) started
T02 >> 1463182359.83931398 van der Waals (17563.76514s) started
T02 >> 1463182359.94837189 semilocal (3531.95322s) started
T02 << 1463182365.41792011 semilocal (3537.42277s) stopped
T02 >> 1463182365.48634005 redistribute (1792.69943s) started
T02 << 1463182366.37356901 redistribute (1793.58666s) stopped
T02 >> 1463182366.37369609 libvdwxc nonlocal (12123.52267s) started
T02 << 1463182384.79971290 libvdwxc nonlocal (12141.94868s) stopped
T02 >> 1463182384.79978609 redistribute (1793.58670s) started
T02 << 1463182386.67395592 redistribute (1795.46087s) stopped
T02 << 1463182386.67599702 van der Waals (17590.60182s) stopped
T02 << 1463182387.08583093 XC 3D grid (18179.74240s) stopped
T02 >> 1463182387.08587193 Poisson (3189.98734s) started
T02 << 1463182391.51016402 Poisson (3194.41163s) stopped
T02 >> 1463182391.51021600 Hartree integrate/restrict (249.83558s) started
T02 << 1463182391.54756904 Hartree integrate/restrict (249.87293s) stopped
T02 >> 1463182391.54763198 Hartree integrate/restrict (249.87297s) started
T02 << 1463182391.88366795 Hartree integrate/restrict (250.20900s) stopped
T02 >> 1463182391.88374090 Atomic (7276.91644s) started
T02 >> 1463182391.88661098 XC Correction (0.02459s) started
T02 << 1463182391.88662910 XC Correction (0.02461s) stopped
T02 << 1463182405.55982590 Atomic (7290.59253s) stopped
T02 >> 1463182405.55995703 Communicate (6455.97156s) started
T02 << 1463182420.07849407 Communicate (6470.49009s) stopped
T02 << 1463182420.07853198 Hamiltonian (35401.47053s) stopped
T02 >> 1463182420.07855701 LCAO eigensolver (55988.86799s) started
T02 >> 1463182420.07856989 Potential matrix (1163.64972s) started
T02 << 1463182421.49655008 Potential matrix (1165.06770s) stopped
T02 >> 1463182421.49662209 DistributedAtomicCorrection (649.58468s) started
T02 << 1463182422.31629896 DistributedAtomicCorrection (650.40436s) stopped
T02 >> 1463182422.31640697 Distribute overlap matrix (5956.75571s) started
T02 >> 1463182422.31643009 blocked summation (4925.33083s) started
T02 << 1463182430.32604504 blocked summation (4933.34045s) stopped
T02 >> 1463182430.33553505 Scalapack redistribute (1023.60083s) started
T02 << 1463182430.63504195 Scalapack redistribute (1023.90033s) stopped
T02 << 1463182430.63511992 Distribute overlap matrix (5965.07442s) stopped
T02 >> 1463182430.63965106 Blacs Orbital Layouts (45936.46942s) started
T02 >> 1463182430.64806104 General diagonalize (45689.18049s) started
T02 << 1463182487.25146508 General diagonalize (45745.78389s) stopped
T02 >> 1463182487.25150895 Redistribute coefs (4.03295s) started
T02 << 1463182487.25610304 Redistribute coefs (4.03754s) stopped
T02 >> 1463182487.25615191 Send coefs to domains (236.28507s) started
T02 << 1463182487.51142907 Send coefs to domains (236.54035s) stopped
T02 << 1463182487.51180792 Blacs Orbital Layouts (45993.34158s) stopped
T02 >> 1463182487.51185203 Calculate projections (2278.45195s) started
T02 << 1463182490.28260708 Calculate projections (2281.22270s) stopped
T02 << 1463182490.28294492 LCAO eigensolver (56059.07237s) stopped
T02 >> 1463182491.53202105 Density (12425.55813s) started
T02 >> 1463182491.53203702 Pseudo density (10263.28087s) started
T02 >> 1463182491.53491592 Calculate density matrix (9376.10848s) started
T02 << 1463182505.79070210 Calculate density matrix (9390.36427s) stopped
T02 >> 1463182505.79077196 Construct density (873.90334s) started
T02 << 1463182507.11124396 Construct density (875.22381s) stopped
T02 >> 1463182507.12781692 Symmetrize density (0.05392s) started
T02 << 1463182507.12787294 Symmetrize density (0.05397s) stopped
T02 << 1463182507.13013196 Pseudo density (10278.87896s) stopped
T02 >> 1463182507.13018703 Atomic density matrices (1892.71751s) started
T02 << 1463182510.10653090 Atomic density matrices (1895.69385s) stopped
T02 >> 1463182510.10658312 Multipole moments (9.34694s) started
T02 << 1463182510.12470007 Multipole moments (9.36506s) stopped
T02 >> 1463182510.12472391 Normalize (4.18919s) started
T02 << 1463182510.13076401 Normalize (4.19523s) stopped
T02 >> 1463182510.13080192 Mix (255.96718s) started
T02 << 1463182510.53682995 Mix (256.37321s) stopped
T02 << 1463182510.53689909 Density (12444.56301s) stopped
T02 >> 1463182510.53692889 Hamiltonian (35401.47055s) started
T02 >> 1463182510.53694510 vbar (15.82733s) started
T02 << 1463182510.55731893 vbar (15.84770s) stopped
T02 >> 1463182510.55741811 XC 3D grid (18179.74243s) started
T02 >> 1463182511.04173708 van der Waals (17590.60194s) started
T02 >> 1463182511.15042710 semilocal (3537.42283s) started
T02 << 1463182516.63302302 semilocal (3542.90543s) stopped
T02 >> 1463182516.70156693 redistribute (1795.46097s) started
T02 << 1463182517.61977506 redistribute (1796.37918s) stopped
T02 >> 1463182517.61990190 libvdwxc nonlocal (12141.94874s) started
T02 << 1463182536.13512707 libvdwxc nonlocal (12160.46396s) stopped
T02 >> 1463182536.13519692 redistribute (1796.37922s) started
T02 << 1463182538.01347899 redistribute (1798.25750s) stopped
T02 << 1463182538.01562905 van der Waals (17617.57583s) stopped
T02 << 1463182538.43189192 XC 3D grid (18207.61690s) stopped
T02 >> 1463182538.43193889 Poisson (3194.41167s) started
T02 << 1463182542.86403489 Poisson (3198.84377s) stopped
T02 >> 1463182542.86413407 Hartree integrate/restrict (250.20903s) started
T02 << 1463182542.90133095 Hartree integrate/restrict (250.24623s) stopped
T02 >> 1463182542.90139198 Hartree integrate/restrict (250.24627s) started
T02 << 1463182543.23948097 Hartree integrate/restrict (250.58436s) stopped
T02 >> 1463182543.23955297 Atomic (7290.59255s) started
T02 >> 1463182543.24236488 XC Correction (0.02462s) started
T02 << 1463182543.24238300 XC Correction (0.02464s) stopped
T02 << 1463182556.58046699 Atomic (7303.93346s) stopped
T02 >> 1463182556.58062005 Communicate (6470.49012s) started
T02 << 1463182571.11563706 Communicate (6485.02514s) stopped
T02 << 1463182571.11567497 Hamiltonian (35462.04929s) stopped
T02 >> 1463182571.11570001 LCAO eigensolver (56059.07239s) started
T02 >> 1463182571.11571288 Potential matrix (1165.06774s) started
T02 << 1463182572.53019190 Potential matrix (1166.48222s) stopped
T02 >> 1463182572.53026390 DistributedAtomicCorrection (650.40440s) started
T02 << 1463182573.33993602 DistributedAtomicCorrection (651.21407s) stopped
T02 >> 1463182573.34003901 Distribute overlap matrix (5965.07443s) started
T02 >> 1463182573.34006190 blocked summation (4933.34048s) started
T02 << 1463182581.09134507 blocked summation (4941.09176s) stopped
T02 >> 1463182581.10155106 Scalapack redistribute (1023.90039s) started
T02 << 1463182581.39439797 Scalapack redistribute (1024.19324s) stopped
T02 << 1463182581.39444709 Distribute overlap matrix (5973.12884s) stopped
T02 >> 1463182581.39900589 Blacs Orbital Layouts (45993.34160s) started
T02 >> 1463182581.40739202 General diagonalize (45745.78393s) started
T02 << 1463182637.74603200 General diagonalize (45802.12257s) stopped
T02 >> 1463182637.74608397 Redistribute coefs (4.03758s) started
T02 << 1463182637.75164199 Redistribute coefs (4.04314s) stopped
T02 >> 1463182637.75168991 Send coefs to domains (236.54039s) started
T02 << 1463182638.05475593 Send coefs to domains (236.84346s) stopped
T02 << 1463182638.05539489 Blacs Orbital Layouts (46049.99799s) stopped
T02 >> 1463182638.05544996 Calculate projections (2281.22275s) started
T02 << 1463182640.81438208 Calculate projections (2283.98169s) stopped
T02 << 1463182640.81480193 LCAO eigensolver (56128.77149s) stopped
T02 << 1463182642.07774591 SCF-cycle (105020.89905s) stopped
T02 >> 1463182646.45697904 Force calculation (13684.25658s) started
T02 >> 1463182646.45701790 LCAO forces (11014.67274s) started
T02 >> 1463182646.45735908 Initial (0.00357s) started
T02 << 1463182646.45737004 Initial (0.00358s) stopped
T02 >> 1463182646.46508002 Get density matrix (5868.96903s) started
T02 << 1463182655.66312194 Get density matrix (5878.16708s) stopped
T02 >> 1463182655.66317892 Potential (1523.07592s) started
T02 << 1463182665.21835399 Potential (1532.63110s) stopped
T02 >> 1463182665.21843100 Get density matrix (5878.16712s) started
T02 << 1463182693.29055691 Get density matrix (5906.23925s) stopped
T02 >> 1463182693.29072309 Prepare TCI loop (452.89267s) started
T02 >> 1463182693.29117489 Get neighbors (343.99634s) started
T02 << 1463182695.69178700 Get neighbors (346.39695s) stopped
T02 >> 1463182695.69211888 broadcast dH (108.70969s) started
T02 << 1463182696.85839891 broadcast dH (109.87597s) stopped
T02 << 1463182696.85844994 Prepare TCI loop (456.46040s) stopped
T02 >> 1463182696.85847092 Not so complicated loop (1016.45244s) started
T02 << 1463182703.60121298 Not so complicated loop (1023.19518s) stopped
T02 >> 1463182703.75492597 Complicated loop (2128.79179s) started
T02 << 1463182717.83779001 Complicated loop (2142.87466s) stopped
T02 >> 1463182717.84843612 Wait for sum (0.01725s) started
T02 << 1463182717.84853196 Wait for sum (0.01735s) stopped
T02 << 1463182717.84854698 LCAO forces (11086.06427s) stopped
T02 << 1463182735.19569707 Force calculation (13772.99530s) stopped
T02 >> 1463182735.21591806 Initialization (23856.71079s) started
T02 << 1463182735.21611190 Initialization (23856.71099s) stopped
T02 >> 1463182735.21635795 Initialization (23856.71100s) started
T02 << 1463182735.21649790 Initialization (23856.71114s) stopped
T02 >> 1463182735.21663094 Initialization (23856.71116s) started
T02 << 1463182735.21676993 Initialization (23856.71130s) stopped
T02 >> 1463182755.52485108 Initialization (23856.71132s) started
T02 >> 1463182755.63135910 Basic WFS set positions (24.23286s) started
T02 >> 1463182755.63138700 Redistribute (0.05870s) started
T02 << 1463182755.63152194 Redistribute (0.05884s) stopped
T02 << 1463182755.82213402 Basic WFS set positions (24.42364s) stopped
T02 >> 1463182755.82219195 Basis functions set positions (366.94149s) started
T02 << 1463182758.39170694 Basis functions set positions (369.51100s) stopped
T02 >> 1463182758.39604497 TCI: Calculate S, T, P (3467.78947s) started
T02 << 1463182782.25977302 TCI: Calculate S, T, P (3491.65320s) stopped
T02 >> 1463182782.25991988 blocked summation (7122.54622s) started
T02 << 1463182842.70149493 blocked summation (7182.98780s) stopped
T02 >> 1463182842.71111107 Scalapack redistribute (815.05285s) started
T02 << 1463182847.02098894 Scalapack redistribute (819.36273s) stopped
T02 >> 1463182847.02211499 blocked summation (7182.98784s) started
T02 << 1463182848.01397705 blocked summation (7183.97970s) stopped
T02 >> 1463182848.02260590 Scalapack redistribute (819.36279s) started
T02 << 1463182848.30726695 Scalapack redistribute (819.64745s) stopped
T02 >> 1463182848.30957794 Redistribute (0.23673s) started
T02 << 1463182848.31042695 Redistribute (0.23758s) stopped
T02 >> 1463182850.32935405 Redistribute (0.23759s) started
T02 << 1463182850.33016109 Redistribute (0.23840s) stopped
T02 >> 1463182850.34683704 LCAO WFS Initialize (11738.89414s) started
T02 >> 1463182850.34688306 Density initialize from wavefunctions (2280.38454s) started
T02 >> 1463182850.35104299 Calculate density matrix (1564.11099s) started
T02 << 1463182860.30064392 Calculate density matrix (1574.06059s) stopped
T02 >> 1463182860.30071306 Construct density (209.34180s) started
T02 << 1463182861.62415791 Construct density (210.66524s) stopped
T02 >> 1463182861.63886809 Symmetrize density (0.01275s) started
T02 << 1463182861.63893795 Symmetrize density (0.01282s) stopped
T02 << 1463182864.83170509 Density initialize from wavefunctions (2294.86936s) stopped
T02 >> 1463182864.83215094 Hamiltonian (9457.47562s) started
T02 >> 1463182864.83217001 vbar (3.83509s) started
T02 << 1463182864.85202694 vbar (3.85495s) stopped
T02 >> 1463182864.85216188 XC 3D grid (4388.93487s) started
T02 >> 1463182865.32611990 van der Waals (4246.33274s) started
T02 >> 1463182865.43648601 semilocal (862.00875s) started
T02 << 1463182870.89120197 semilocal (867.46346s) stopped
T02 >> 1463182870.96048903 redistribute (422.04901s) started
T02 << 1463182871.88456202 redistribute (422.97308s) stopped
T02 >> 1463182871.88473797 libvdwxc nonlocal (2934.36989s) started
T02 << 1463182890.35146499 libvdwxc nonlocal (2952.83662s) stopped
T02 >> 1463182890.35154390 redistribute (422.97312s) started
T02 << 1463182892.04745197 redistribute (424.66903s) stopped
T02 << 1463182892.04884100 van der Waals (4273.05546s) stopped
T02 << 1463182892.47043800 XC 3D grid (4416.55314s) stopped
T02 >> 1463182892.47049809 Poisson (1578.16112s) started
T02 << 1463182901.97671795 Poisson (1587.66734s) stopped
T02 >> 1463182901.97681403 Hartree integrate/restrict (60.70233s) started
T02 << 1463182902.02581000 Hartree integrate/restrict (60.75133s) stopped
T02 >> 1463182902.02588797 Hartree integrate/restrict (60.75137s) started
T02 << 1463182902.36088490 Hartree integrate/restrict (61.08637s) stopped
T02 >> 1463182902.36097193 Atomic (1833.77864s) started
T02 >> 1463182902.36595011 XC Correction (0.00622s) started
T02 << 1463182902.36598206 XC Correction (0.00625s) stopped
T02 << 1463182915.60050011 Atomic (1847.01817s) stopped
T02 >> 1463182915.60076690 Communicate (1591.97876s) started
T02 << 1463182930.61348200 Communicate (1606.99148s) stopped
T02 << 1463182930.61351395 Hamiltonian (9523.25698s) stopped
T02 << 1463182930.61352801 LCAO WFS Initialize (11819.16083s) stopped
T02 << 1463182930.62651300 Initialization (24031.81298s) stopped
T02 >> 1463182930.65653896 SCF-cycle (105020.89908s) started
T02 >> 1463182930.65660405 LCAO eigensolver (56128.77151s) started
T02 >> 1463182930.65661812 Potential matrix (1166.48226s) started
T02 << 1463182932.07627010 Potential matrix (1167.90191s) stopped
T02 >> 1463182932.07637191 DistributedAtomicCorrection (651.21410s) started
T02 << 1463182932.87619209 DistributedAtomicCorrection (652.01392s) stopped
T02 >> 1463182932.87633395 Distribute overlap matrix (5973.12885s) started
T02 >> 1463182932.87635899 blocked summation (4941.09180s) started
T02 << 1463182940.80902410 blocked summation (4949.02446s) stopped
T02 >> 1463182940.81846595 Scalapack redistribute (1024.19327s) started
T02 << 1463182941.11154199 Scalapack redistribute (1024.48634s) stopped
T02 << 1463182941.11162591 Distribute overlap matrix (5981.36415s) stopped
T02 >> 1463182941.11601210 Blacs Orbital Layouts (46049.99801s) started
T02 >> 1463182941.12386203 General diagonalize (45802.12261s) started
T02 << 1463182998.35873008 General diagonalize (45859.35748s) stopped
T02 >> 1463182998.35877490 Redistribute coefs (4.04318s) started
T02 << 1463182998.36399198 Redistribute coefs (4.04839s) stopped
T02 >> 1463182998.36403203 Send coefs to domains (236.84352s) started
T02 << 1463182998.56764102 Send coefs to domains (237.04712s) stopped
T02 << 1463182998.56795311 Blacs Orbital Layouts (46107.44995s) stopped
T02 >> 1463182998.56798506 Calculate projections (2283.98175s) started
T02 << 1463183001.33612800 Calculate projections (2286.74989s) stopped
T02 << 1463183001.33653808 LCAO eigensolver (56199.45145s) stopped
T02 >> 1463183002.57585812 Density (12444.56302s) started
T02 >> 1463183002.57587290 Pseudo density (10278.87901s) started
T02 >> 1463183002.57876301 Calculate density matrix (9390.36431s) started
T02 << 1463183017.47443390 Calculate density matrix (9405.25998s) stopped
T02 >> 1463183017.47449803 Construct density (875.22387s) started
T02 << 1463183018.79494905 Construct density (876.54432s) stopped
T02 >> 1463183018.81201506 Symmetrize density (0.05399s) started
T02 << 1463183018.81207490 Symmetrize density (0.05405s) stopped
T02 << 1463183018.81441092 Pseudo density (10295.11755s) stopped
T02 >> 1463183018.81446695 Atomic density matrices (1895.69388s) started
T02 << 1463183021.77194810 Atomic density matrices (1898.65136s) stopped
T02 >> 1463183021.77199888 Multipole moments (9.36507s) started
T02 << 1463183021.78942895 Multipole moments (9.38250s) stopped
T02 >> 1463183021.78945303 Normalize (4.19526s) started
T02 << 1463183021.79579806 Normalize (4.20160s) stopped
T02 >> 1463183021.79583812 Mix (256.37328s) started
T02 << 1463183022.09947610 Mix (256.67691s) stopped
T02 << 1463183022.09955597 Density (12464.08672s) stopped
T02 >> 1463183022.09959006 Hamiltonian (35462.04930s) started
T02 >> 1463183022.09960604 vbar (15.84775s) started
T02 << 1463183022.12628603 vbar (15.87443s) stopped
T02 >> 1463183022.12642002 XC 3D grid (18207.61694s) started
T02 >> 1463183022.67530394 van der Waals (17617.57594s) started
T02 >> 1463183022.78543091 semilocal (3542.90549s) started
T02 << 1463183028.21321392 semilocal (3548.33328s) stopped
T02 >> 1463183028.28326297 redistribute (1798.25762s) started
T02 << 1463183029.23171997 redistribute (1799.20608s) stopped
T02 >> 1463183029.23189497 libvdwxc nonlocal (12160.46401s) started
T02 << 1463183048.11091805 libvdwxc nonlocal (12179.34303s) stopped
T02 >> 1463183048.11099291 redistribute (1799.20612s) started
T02 << 1463183049.76911306 redistribute (1800.86424s) stopped
T02 << 1463183049.77083802 van der Waals (17644.67147s) stopped
T02 << 1463183050.18063402 XC 3D grid (18235.67115s) stopped
T02 >> 1463183050.18068600 Poisson (3198.84384s) started
T02 << 1463183054.61680007 Poisson (3203.27996s) stopped
T02 >> 1463183054.61692309 Hartree integrate/restrict (250.58439s) started
T02 << 1463183054.65731502 Hartree integrate/restrict (250.62478s) stopped
T02 >> 1463183054.65739703 Hartree integrate/restrict (250.62484s) started
T02 << 1463183054.99609900 Hartree integrate/restrict (250.96354s) stopped
T02 >> 1463183054.99618793 Atomic (7303.93350s) started
T02 >> 1463183054.99985695 XC Correction (0.02465s) started
T02 << 1463183054.99987698 XC Correction (0.02467s) stopped
T02 << 1463183068.24056911 Atomic (7317.17789s) stopped
T02 >> 1463183068.24074411 Communicate (6485.02516s) started
T02 << 1463183083.07608104 Communicate (6499.86050s) stopped
T02 << 1463183083.07611489 Hamiltonian (35523.02583s) stopped
T02 >> 1463183083.07613897 LCAO eigensolver (56199.45147s) started
T02 >> 1463183083.07615209 Potential matrix (1167.90197s) started
T02 << 1463183084.48649192 Potential matrix (1169.31231s) stopped
T02 >> 1463183084.48657894 DistributedAtomicCorrection (652.01397s) started
T02 << 1463183085.28888297 DistributedAtomicCorrection (652.81627s) stopped
T02 >> 1463183085.28902411 Distribute overlap matrix (5981.36416s) started
T02 >> 1463183085.28905010 blocked summation (4949.02450s) started
T02 << 1463183093.19597697 blocked summation (4956.93143s) stopped
T02 >> 1463183093.20553398 Scalapack redistribute (1024.48638s) started
T02 << 1463183093.50870490 Scalapack redistribute (1024.78956s) stopped
T02 << 1463183093.50880790 Distribute overlap matrix (5989.58394s) stopped
T02 >> 1463183093.51252508 Blacs Orbital Layouts (46107.44997s) started
T02 >> 1463183093.52023411 General diagonalize (45859.35751s) started
T02 << 1463183150.11964202 General diagonalize (45915.95692s) stopped
T02 >> 1463183150.11968708 Redistribute coefs (4.04842s) started
T02 << 1463183150.12475705 Redistribute coefs (4.05349s) stopped
T02 >> 1463183150.12479591 Send coefs to domains (237.04717s) started
T02 << 1463183150.25456095 Send coefs to domains (237.17693s) stopped
T02 << 1463183150.25483799 Blacs Orbital Layouts (46164.19228s) stopped
T02 >> 1463183150.25487900 Calculate projections (2286.74995s) started
T02 << 1463183153.02206397 Calculate projections (2289.51713s) stopped
T02 << 1463183153.02247691 LCAO eigensolver (56269.39780s) stopped
T02 >> 1463183154.26072407 Density (12464.08674s) started
T02 >> 1463183154.26073909 Pseudo density (10295.11759s) started
T02 >> 1463183154.26343489 Calculate density matrix (9405.26003s) started
T02 << 1463183168.59411097 Calculate density matrix (9419.59070s) stopped
T02 >> 1463183168.59417009 Construct density (876.54437s) started
T02 << 1463183169.91911292 Construct density (877.86931s) stopped
T02 >> 1463183169.93628812 Symmetrize density (0.05407s) started
T02 << 1463183169.93634391 Symmetrize density (0.05412s) stopped
T02 << 1463183169.93865108 Pseudo density (10310.79550s) stopped
T02 >> 1463183169.93870902 Atomic density matrices (1898.65138s) started
T02 << 1463183172.86914110 Atomic density matrices (1901.58182s) stopped
T02 >> 1463183172.86919188 Multipole moments (9.38252s) started
T02 << 1463183172.88723111 Multipole moments (9.40056s) stopped
T02 >> 1463183172.88725495 Normalize (4.20163s) started
T02 << 1463183172.89358401 Normalize (4.20796s) stopped
T02 >> 1463183172.89363503 Mix (256.67699s) started
T02 << 1463183173.28438210 Mix (257.06774s) stopped
T02 << 1463183173.28443789 Density (12483.11045s) stopped
T02 >> 1463183173.28446388 Hamiltonian (35523.02584s) started
T02 >> 1463183173.28447795 vbar (15.87451s) started
T02 << 1463183173.30279112 vbar (15.89282s) stopped
T02 >> 1463183173.30289292 XC 3D grid (18235.67119s) started
T02 >> 1463183173.76288795 van der Waals (17644.67155s) started
T02 >> 1463183173.87003207 semilocal (3548.33335s) started
T02 << 1463183179.24275708 semilocal (3553.70607s) stopped
T02 >> 1463183179.31363392 redistribute (1800.86431s) started
T02 << 1463183180.33431411 redistribute (1801.88499s) stopped
T02 >> 1463183180.33443809 libvdwxc nonlocal (12179.34309s) started
T02 << 1463183198.96690893 libvdwxc nonlocal (12197.97556s) stopped
T02 >> 1463183198.96697593 redistribute (1801.88502s) started
T02 << 1463183200.87723303 redistribute (1803.79528s) stopped
T02 << 1463183200.87926793 van der Waals (17671.78793s) stopped
T02 << 1463183201.29429412 XC 3D grid (18263.66259s) stopped
T02 >> 1463183201.29433489 Poisson (3203.28005s) started
T02 << 1463183206.20518303 Poisson (3208.19090s) stopped
T02 >> 1463183206.20530391 Hartree integrate/restrict (250.96358s) started
T02 << 1463183206.24174094 Hartree integrate/restrict (251.00001s) stopped
T02 >> 1463183206.24190211 Hartree integrate/restrict (251.00013s) started
T02 << 1463183206.59228611 Hartree integrate/restrict (251.35051s) stopped
T02 >> 1463183206.59236097 Atomic (7317.17791s) started
T02 >> 1463183206.59524393 XC Correction (0.02469s) started
T02 << 1463183206.59526992 XC Correction (0.02471s) stopped
T02 << 1463183219.84440494 Atomic (7330.42996s) stopped
T02 >> 1463183219.84455109 Communicate (6499.86052s) started
T02 << 1463183234.35096407 Communicate (6514.36694s) stopped
T02 << 1463183234.35100293 Hamiltonian (35584.09238s) stopped
T02 >> 1463183234.35102892 LCAO eigensolver (56269.39782s) started
T02 >> 1463183234.35104203 Potential matrix (1169.31236s) started
T02 << 1463183235.76505589 Potential matrix (1170.72637s) stopped
T02 >> 1463183235.76512408 DistributedAtomicCorrection (652.81631s) started
T02 << 1463183236.55503893 DistributedAtomicCorrection (653.60623s) stopped
T02 >> 1463183236.55514693 Distribute overlap matrix (5989.58396s) started
T02 >> 1463183236.55517101 blocked summation (4956.93147s) started
T02 << 1463183244.56816411 blocked summation (4964.94446s) stopped
T02 >> 1463183244.57772994 Scalapack redistribute (1024.78961s) started
T02 << 1463183244.86958098 Scalapack redistribute (1025.08146s) stopped
T02 << 1463183244.86967802 Distribute overlap matrix (5997.89849s) stopped
T02 >> 1463183244.87412906 Blacs Orbital Layouts (46164.19230s) started
T02 >> 1463183244.88177991 General diagonalize (45915.95695s) started
T02 << 1463183301.89170194 General diagonalize (45972.96688s) stopped
T02 >> 1463183301.89174509 Redistribute coefs (4.05352s) started
T02 << 1463183301.89638400 Redistribute coefs (4.05816s) stopped
T02 >> 1463183301.89643097 Send coefs to domains (237.17697s) started
T02 << 1463183302.06684089 Send coefs to domains (237.34738s) stopped
T02 << 1463183302.06709003 Blacs Orbital Layouts (46221.38526s) stopped
T02 >> 1463183302.06713200 Calculate projections (2289.51718s) started
T02 << 1463183304.83565903 Calculate projections (2292.28571s) stopped
T02 << 1463183304.83584595 LCAO eigensolver (56339.88264s) stopped
T02 >> 1463183306.08425999 Density (12483.11046s) started
T02 >> 1463183306.08427501 Pseudo density (10310.79555s) started
T02 >> 1463183306.08683395 Calculate density matrix (9419.59074s) started
T02 << 1463183320.50428796 Calculate density matrix (9434.00820s) stopped
T02 >> 1463183320.50438094 Construct density (877.86936s) started
T02 << 1463183321.82964802 Construct density (879.19462s) stopped
T02 >> 1463183321.84593797 Symmetrize density (0.05414s) started
T02 << 1463183321.84599304 Symmetrize density (0.05420s) stopped
T02 << 1463183321.84827900 Pseudo density (10326.55955s) stopped
T02 >> 1463183321.84833288 Atomic density matrices (1901.58184s) started
T02 << 1463183324.75942397 Atomic density matrices (1904.49293s) stopped
T02 >> 1463183324.75947499 Multipole moments (9.40058s) started
T02 << 1463183324.77710199 Multipole moments (9.41820s) stopped
T02 >> 1463183324.77712607 Normalize (4.20800s) started
T02 << 1463183324.78322601 Normalize (4.21410s) stopped
T02 >> 1463183324.78326797 Mix (257.06779s) started
T02 << 1463183325.17217112 Mix (257.45669s) stopped
T02 << 1463183325.17222404 Density (12502.19843s) stopped
T02 >> 1463183325.17225504 Hamiltonian (35584.09239s) started
T02 >> 1463183325.17227197 vbar (15.89288s) started
T02 << 1463183325.19833803 vbar (15.91895s) stopped
T02 >> 1463183325.19847894 XC 3D grid (18263.66262s) started
T02 >> 1463183325.67251611 van der Waals (17671.78801s) started
T02 >> 1463183325.78175807 semilocal (3553.70614s) started
T02 << 1463183331.15568495 semilocal (3559.08007s) stopped
T02 >> 1463183331.22515106 redistribute (1803.79532s) started
T02 << 1463183332.22365308 redistribute (1804.79382s) stopped
T02 >> 1463183332.22383094 libvdwxc nonlocal (12197.97560s) started
T02 << 1463183350.86033797 libvdwxc nonlocal (12216.61211s) stopped
T02 >> 1463183350.86042500 redistribute (1804.79387s) started
T02 << 1463183352.44601297 redistribute (1806.37945s) stopped
T02 << 1463183352.44712901 van der Waals (17698.56262s) stopped
T02 << 1463183352.86682200 XC 3D grid (18291.33097s) stopped
T02 >> 1463183352.86687112 Poisson (3208.19099s) started
T02 << 1463183357.25137806 Poisson (3212.57550s) stopped
T02 >> 1463183357.25145292 Hartree integrate/restrict (251.35054s) started
T02 << 1463183357.29263306 Hartree integrate/restrict (251.39172s) stopped
T02 >> 1463183357.29273796 Hartree integrate/restrict (251.39180s) started
T02 << 1463183357.61997008 Hartree integrate/restrict (251.71903s) stopped
T02 >> 1463183357.62005997 Atomic (7330.43000s) started
T02 >> 1463183357.62351704 XC Correction (0.02473s) started
T02 << 1463183357.62354803 XC Correction (0.02476s) stopped
T02 << 1463183370.81148601 Atomic (7343.62143s) stopped
T02 >> 1463183370.81163597 Communicate (6514.36696s) started
T02 << 1463183385.55238795 Communicate (6529.10771s) stopped
T02 << 1463183385.55241394 Hamiltonian (35644.47255s) stopped
T02 >> 1463183385.55243611 LCAO eigensolver (56339.88266s) started
T02 >> 1463183385.55244899 Potential matrix (1170.72641s) started
T02 << 1463183386.97369504 Potential matrix (1172.14766s) stopped
T02 >> 1463183386.97379994 DistributedAtomicCorrection (653.60626s) started
T02 << 1463183387.76661205 DistributedAtomicCorrection (654.39908s) stopped
T02 >> 1463183387.76675510 Distribute overlap matrix (5997.89850s) started
T02 >> 1463183387.76678109 blocked summation (4964.94449s) started
T02 << 1463183395.73865795 blocked summation (4972.91637s) stopped
T02 >> 1463183395.74804997 Scalapack redistribute (1025.08152s) started
T02 << 1463183396.03801799 Scalapack redistribute (1025.37149s) stopped
T02 << 1463183396.03814411 Distribute overlap matrix (6006.16989s) stopped
T02 >> 1463183396.04246593 Blacs Orbital Layouts (46221.38528s) started
T02 >> 1463183396.05042791 General diagonalize (45972.96691s) started
T02 << 1463183453.09192109 General diagonalize (46030.00840s) stopped
T02 >> 1463183453.09196591 Redistribute coefs (4.05820s) started
T02 << 1463183453.09703207 Redistribute coefs (4.06327s) stopped
T02 >> 1463183453.09709191 Send coefs to domains (237.34745s) started
T02 << 1463183453.19990611 Send coefs to domains (237.45026s) stopped
T02 << 1463183453.20012903 Blacs Orbital Layouts (46278.54294s) stopped
T02 >> 1463183453.20016694 Calculate projections (2292.28576s) started
T02 << 1463183455.97782207 Calculate projections (2295.06341s) stopped
T02 << 1463183455.97803998 LCAO eigensolver (56410.30826s) stopped
T02 >> 1463183457.21151090 Density (12502.19844s) started
T02 >> 1463183457.21152592 Pseudo density (10326.55959s) started
T02 >> 1463183457.21466494 Calculate density matrix (9434.00826s) started
T02 << 1463183471.49852896 Calculate density matrix (9448.29212s) stopped
T02 >> 1463183471.49858189 Construct density (879.19467s) started
T02 << 1463183472.82935405 Construct density (880.52545s) stopped
T02 >> 1463183472.84602404 Symmetrize density (0.05422s) started
T02 << 1463183472.84608006 Symmetrize density (0.05427s) stopped
T02 << 1463183472.84837890 Pseudo density (10342.19645s) stopped
T02 >> 1463183472.84843397 Atomic density matrices (1904.49296s) started
T02 << 1463183475.71481705 Atomic density matrices (1907.35934s) stopped
T02 >> 1463183475.71486807 Multipole moments (9.41822s) started
T02 << 1463183475.73237896 Multipole moments (9.43573s) stopped
T02 >> 1463183475.73240495 Normalize (4.21413s) started
T02 << 1463183475.73967290 Normalize (4.22139s) stopped
T02 >> 1463183475.73971701 Mix (257.45675s) started
T02 << 1463183476.14292789 Mix (257.85996s) stopped
T02 << 1463183476.14295602 Density (12521.12989s) stopped
T02 >> 1463183476.14297891 Hamiltonian (35644.47256s) started
T02 >> 1463183476.14299297 vbar (15.91903s) started
T02 << 1463183476.16310406 vbar (15.93914s) stopped
T02 >> 1463183476.16320992 XC 3D grid (18291.33101s) started
T02 >> 1463183476.62059498 van der Waals (17698.56267s) started
T02 >> 1463183476.72497606 semilocal (3559.08019s) started
T02 << 1463183482.08397102 semilocal (3564.43919s) stopped
T02 >> 1463183482.15627503 redistribute (1806.37950s) started
T02 << 1463183483.16778302 redistribute (1807.39101s) stopped
T02 >> 1463183483.16791296 libvdwxc nonlocal (12216.61217s) started
T02 << 1463183501.37882996 libvdwxc nonlocal (12234.82309s) stopped
T02 >> 1463183501.37888694 redistribute (1807.39104s) started
T02 << 1463183504.22233605 redistribute (1810.23449s) stopped
T02 << 1463183504.22352910 van der Waals (17726.16560s) stopped
T02 << 1463183504.64173794 XC 3D grid (18319.80953s) stopped
T02 >> 1463183504.64177799 Poisson (3212.57555s) started
T02 << 1463183509.07746601 Poisson (3217.01124s) stopped
T02 >> 1463183509.07755589 Hartree integrate/restrict (251.71907s) started
T02 << 1463183509.11470890 Hartree integrate/restrict (251.75623s) stopped
T02 >> 1463183509.11477399 Hartree integrate/restrict (251.75627s) started
T02 << 1463183509.47530198 Hartree integrate/restrict (252.11680s) stopped
T02 >> 1463183509.47540307 Atomic (7343.62145s) started
T02 >> 1463183509.47894812 XC Correction (0.02477s) started
T02 << 1463183509.47897100 XC Correction (0.02479s) stopped
T02 << 1463183522.32991910 Atomic (7356.47597s) stopped
T02 >> 1463183522.33005905 Communicate (6529.10773s) started
T02 << 1463183537.55405688 Communicate (6544.33173s) stopped
T02 << 1463183537.55408311 Hamiltonian (35705.88367s) stopped
T02 >> 1463183537.55410504 LCAO eigensolver (56410.30828s) started
T02 >> 1463183537.55411792 Potential matrix (1172.14772s) started
T02 << 1463183538.96177793 Potential matrix (1173.55538s) stopped
T02 >> 1463183538.96186709 DistributedAtomicCorrection (654.39912s) started
T02 << 1463183539.74932003 DistributedAtomicCorrection (655.18658s) stopped
T02 >> 1463183539.74945402 Distribute overlap matrix (6006.16990s) started
T02 >> 1463183539.74947906 blocked summation (4972.91641s) started
T02 << 1463183547.79216003 blocked summation (4980.95909s) stopped
T02 >> 1463183547.80131698 Scalapack redistribute (1025.37156s) started
T02 << 1463183548.09903908 Scalapack redistribute (1025.66929s) stopped
T02 << 1463183548.09912395 Distribute overlap matrix (6014.51957s) stopped
T02 >> 1463183548.10341501 Blacs Orbital Layouts (46278.54296s) started
T02 >> 1463183548.11126304 General diagonalize (46030.00844s) started
T02 << 1463183607.04926610 General diagonalize (46088.94644s) stopped
T02 >> 1463183607.04931092 Redistribute coefs (4.06332s) started
T02 << 1463183607.05439305 Redistribute coefs (4.06840s) stopped
T02 >> 1463183607.05443192 Send coefs to domains (237.45030s) started
T02 << 1463183607.16966009 Send coefs to domains (237.56552s) stopped
T02 << 1463183607.16993403 Blacs Orbital Layouts (46337.60948s) stopped
T02 >> 1463183607.16997695 Calculate projections (2295.06347s) started
T02 << 1463183609.94205093 Calculate projections (2297.83554s) stopped
T02 << 1463183609.94226503 LCAO eigensolver (56482.69644s) stopped
T02 << 1463183611.19313407 SCF-cycle (105701.43567s) stopped
T02 >> 1463183615.66880989 Force calculation (13772.99533s) started
T02 >> 1463183615.66884398 LCAO forces (11086.06428s) started
T02 >> 1463183615.66917896 Initial (0.00359s) started
T02 << 1463183615.66918993 Initial (0.00360s) stopped
T02 >> 1463183615.67690611 Get density matrix (5906.23929s) started
T02 << 1463183624.88993192 Get density matrix (5915.45231s) stopped
T02 >> 1463183624.88999701 Potential (1532.63115s) started
T02 << 1463183634.48190808 Potential (1542.22306s) stopped
T02 >> 1463183634.48196697 Get density matrix (5915.45237s) started
T02 << 1463183662.89972496 Get density matrix (5943.87013s) stopped
T02 >> 1463183662.89981008 Prepare TCI loop (456.46041s) started
T02 >> 1463183662.90033102 Get neighbors (346.39700s) started
T02 << 1463183664.98823404 Get neighbors (348.48490s) stopped
T02 >> 1463183664.98880601 broadcast dH (109.87600s) started
T02 << 1463183666.40983200 broadcast dH (111.29703s) stopped
T02 << 1463183666.40987492 Prepare TCI loop (459.97047s) stopped
T02 >> 1463183666.40989399 Not so complicated loop (1023.19522s) started
T02 << 1463183672.83716607 Not so complicated loop (1029.62249s) stopped
T02 >> 1463183672.96426105 Complicated loop (2142.87470s) started
T02 << 1463183686.47011495 Complicated loop (2156.38056s) stopped
T02 >> 1463183686.48596907 Wait for sum (0.01736s) started
T02 << 1463183686.48606896 Wait for sum (0.01746s) stopped
T02 << 1463183686.48608589 LCAO forces (11156.88153s) stopped
T02 << 1463183704.88257694 Force calculation (13862.20910s) stopped
T02 >> 1463183704.90135694 Initialization (24031.81300s) started
T02 << 1463183704.90153503 Initialization (24031.81318s) stopped
T02 >> 1463183704.90182900 Initialization (24031.81320s) started
T02 << 1463183704.90196395 Initialization (24031.81333s) stopped
T02 >> 1463183704.90209699 Initialization (24031.81334s) started
T02 << 1463183704.90223193 Initialization (24031.81348s) stopped
T02 >> 1463183725.24295306 Initialization (24031.81350s) started
T02 >> 1463183725.40320110 Basic WFS set positions (24.42367s) started
T02 >> 1463183725.40322590 Redistribute (0.05885s) started
T02 << 1463183725.40336204 Redistribute (0.05899s) stopped
T02 << 1463183725.58854294 Basic WFS set positions (24.60901s) stopped
T02 >> 1463183725.58858800 Basis functions set positions (369.51104s) started
T02 << 1463183728.10550904 Basis functions set positions (372.02796s) stopped
T02 >> 1463183728.10988998 TCI: Calculate S, T, P (3491.65323s) started
T02 << 1463183751.38204193 TCI: Calculate S, T, P (3514.92539s) stopped
T02 >> 1463183751.38215899 blocked summation (7183.97974s) started
T02 << 1463183810.51537800 blocked summation (7243.11296s) stopped
T02 >> 1463183810.52443290 Scalapack redistribute (819.64750s) started
T02 << 1463183814.68187094 Scalapack redistribute (823.80494s) stopped
T02 >> 1463183814.68292499 blocked summation (7243.11300s) started
T02 << 1463183815.68787503 blocked summation (7244.11795s) stopped
T02 >> 1463183815.69678092 Scalapack redistribute (823.80500s) started
T02 << 1463183816.42798591 Scalapack redistribute (824.53620s) stopped
T02 >> 1463183816.43005395 Redistribute (0.23842s) started
T02 << 1463183816.43083906 Redistribute (0.23921s) stopped
T02 >> 1463183818.42494297 Redistribute (0.23922s) started
T02 << 1463183818.42559099 Redistribute (0.23987s) stopped
T02 >> 1463183818.43815088 LCAO WFS Initialize (11819.16085s) started
T02 >> 1463183818.43822408 Density initialize from wavefunctions (2294.86941s) started
T02 >> 1463183818.44436908 Calculate density matrix (1574.06063s) started
T02 << 1463183828.43912411 Calculate density matrix (1584.05539s) stopped
T02 >> 1463183828.43917990 Construct density (210.66530s) started
T02 << 1463183829.75594711 Construct density (211.98207s) stopped
T02 >> 1463183829.77039003 Symmetrize density (0.01284s) started
T02 << 1463183829.77044511 Symmetrize density (0.01290s) stopped
T02 << 1463183832.99034691 Density initialize from wavefunctions (2309.42154s) stopped
T02 >> 1463183832.99068809 Hamiltonian (9523.25699s) started
T02 >> 1463183832.99070692 vbar (3.85502s) started
T02 << 1463183833.00548196 vbar (3.86980s) stopped
T02 >> 1463183833.00556588 XC 3D grid (4416.55319s) started
T02 >> 1463183833.53958106 van der Waals (4273.05555s) started
T02 >> 1463183833.64305997 semilocal (867.46353s) started
T02 << 1463183839.07434797 semilocal (872.89481s) stopped
T02 >> 1463183839.14408112 redistribute (424.66914s) started
T02 << 1463183840.10665488 redistribute (425.63171s) stopped
T02 >> 1463183840.10669994 libvdwxc nonlocal (2952.83668s) started
T02 << 1463183858.40769196 libvdwxc nonlocal (2971.13767s) stopped
T02 >> 1463183858.40774107 redistribute (425.63175s) started
T02 << 1463183860.20298409 redistribute (427.42699s) stopped
T02 << 1463183860.20437098 van der Waals (4299.72034s) stopped
T02 << 1463183860.62274909 XC 3D grid (4444.17037s) stopped
T02 >> 1463183860.62279010 Poisson (1587.66741s) started
T02 << 1463183870.31276107 Poisson (1597.35738s) stopped
T02 >> 1463183870.31284595 Hartree integrate/restrict (61.08641s) started
T02 << 1463183870.35605311 Hartree integrate/restrict (61.12962s) stopped
T02 >> 1463183870.35611105 Hartree integrate/restrict (61.12965s) started
T02 << 1463183870.70448899 Hartree integrate/restrict (61.47803s) stopped
T02 >> 1463183870.70459390 Atomic (1847.01819s) started
T02 >> 1463183870.71003389 XC Correction (0.00627s) started
T02 << 1463183870.71006298 XC Correction (0.00630s) stopped
T02 << 1463183884.22715306 Atomic (1860.54075s) stopped
T02 >> 1463183884.22741604 Communicate (1606.99150s) started
T02 << 1463183899.06712103 Communicate (1621.83120s) stopped
T02 << 1463183899.06715894 Hamiltonian (9589.33346s) stopped
T02 << 1463183899.06719589 LCAO WFS Initialize (11899.78989s) stopped
T02 << 1463183899.08052993 Initialization (24205.65107s) stopped
T02 >> 1463183899.11070108 SCF-cycle (105701.43569s) started
T02 >> 1463183899.11076498 LCAO eigensolver (56482.69646s) started
T02 >> 1463183899.11077905 Potential matrix (1173.55543s) started
T02 << 1463183900.52473998 Potential matrix (1174.96939s) stopped
T02 >> 1463183900.52484202 DistributedAtomicCorrection (655.18662s) started
T02 << 1463183901.31468105 DistributedAtomicCorrection (655.97646s) stopped
T02 >> 1463183901.31482291 Distribute overlap matrix (6014.51959s) started
T02 >> 1463183901.31484795 blocked summation (4980.95913s) started
T02 << 1463183909.07154012 blocked summation (4988.71582s) stopped
T02 >> 1463183909.08127499 Scalapack redistribute (1025.66933s) started
T02 << 1463183909.36042500 Scalapack redistribute (1025.94848s) stopped
T02 << 1463183909.36053491 Distribute overlap matrix (6022.56530s) stopped
T02 >> 1463183909.36487103 Blacs Orbital Layouts (46337.60950s) started
T02 >> 1463183909.37331104 General diagonalize (46088.94648s) started
T02 << 1463183967.87923193 General diagonalize (46147.45240s) stopped
T02 >> 1463183967.87928391 Redistribute coefs (4.06843s) started
T02 << 1463183967.88470602 Redistribute coefs (4.07385s) stopped
T02 >> 1463183967.88475609 Send coefs to domains (237.56558s) started
T02 << 1463183968.24387097 Send coefs to domains (237.92470s) stopped
T02 << 1463183968.24428892 Blacs Orbital Layouts (46396.48892s) stopped
T02 >> 1463183968.24432802 Calculate projections (2297.83559s) started
T02 << 1463183971.00383711 Calculate projections (2300.59510s) stopped
T02 << 1463183971.00421000 LCAO eigensolver (56554.58990s) stopped
T02 >> 1463183972.26427507 Density (12521.12990s) started
T02 >> 1463183972.26429200 Pseudo density (10342.19649s) started
T02 >> 1463183972.26686692 Calculate density matrix (9448.29216s) started
T02 << 1463183986.52130008 Calculate density matrix (9462.54660s) stopped
T02 >> 1463183986.52138209 Construct density (880.52550s) started
T02 << 1463183987.83957601 Construct density (881.84369s) stopped
T02 >> 1463183987.85605407 Symmetrize density (0.05429s) started
T02 << 1463183987.85612297 Symmetrize density (0.05436s) stopped
T02 << 1463183987.85848999 Pseudo density (10357.79069s) stopped
T02 >> 1463183987.85855794 Atomic density matrices (1907.35936s) started
T02 << 1463183990.75076199 Atomic density matrices (1910.25157s) stopped
T02 >> 1463183990.75081897 Multipole moments (9.43575s) started
T02 << 1463183990.76823211 Multipole moments (9.45316s) stopped
T02 >> 1463183990.76825690 Normalize (4.22142s) started
T02 << 1463183990.77461290 Normalize (4.22778s) stopped
T02 >> 1463183990.77466512 Mix (257.85999s) started
T02 << 1463183991.14590001 Mix (258.23122s) stopped
T02 << 1463183991.14595509 Density (12540.01158s) stopped
T02 >> 1463183991.14598799 Hamiltonian (35705.88368s) started
T02 >> 1463183991.14600492 vbar (15.93920s) started
T02 << 1463183991.17416692 vbar (15.96736s) stopped
T02 >> 1463183991.17431688 XC 3D grid (18319.80957s) started
T02 >> 1463183991.61987996 van der Waals (17726.16565s) started
T02 >> 1463183991.72899699 semilocal (3564.43926s) started
T02 << 1463183997.19992805 semilocal (3569.91019s) stopped
T02 >> 1463183997.26642108 redistribute (1810.23453s) started
T02 << 1463183998.16323495 redistribute (1811.13134s) stopped
T02 >> 1463183998.16341996 libvdwxc nonlocal (12234.82313s) started
T02 << 1463184017.11017704 libvdwxc nonlocal (12253.76988s) stopped
T02 >> 1463184017.11026311 redistribute (1811.13138s) started
T02 << 1463184018.74761796 redistribute (1812.76874s) stopped
T02 << 1463184018.74929190 van der Waals (17753.29506s) stopped
T02 << 1463184019.16256905 XC 3D grid (18347.79782s) stopped
T02 >> 1463184019.16262698 Poisson (3217.01131s) started
T02 << 1463184023.69413304 Poisson (3221.54281s) stopped
T02 >> 1463184023.69424200 Hartree integrate/restrict (252.11684s) started
T02 << 1463184023.73814106 Hartree integrate/restrict (252.16074s) stopped
T02 >> 1463184023.73822498 Hartree integrate/restrict (252.16080s) started
T02 << 1463184024.12586403 Hartree integrate/restrict (252.54844s) stopped
T02 >> 1463184024.12595797 Atomic (7356.47599s) started
T02 >> 1463184024.12993407 XC Correction (0.02481s) started
T02 << 1463184024.12995601 XC Correction (0.02483s) stopped
T02 << 1463184037.60142493 Atomic (7369.95146s) stopped
T02 >> 1463184037.60159802 Communicate (6544.33175s) started
T02 << 1463184052.62697601 Communicate (6559.35713s) stopped
T02 << 1463184052.62702107 Hamiltonian (35767.36471s) stopped
T02 >> 1463184052.62704992 LCAO eigensolver (56554.58992s) started
T02 >> 1463184052.62706399 Potential matrix (1174.96945s) started
T02 << 1463184054.03850508 Potential matrix (1176.38089s) stopped
T02 >> 1463184054.03860593 DistributedAtomicCorrection (655.97650s) started
T02 << 1463184054.83786297 DistributedAtomicCorrection (656.77576s) stopped
T02 >> 1463184054.83800793 Distribute overlap matrix (6022.56531s) started
T02 >> 1463184054.83803296 blocked summation (4988.71586s) started
T02 << 1463184062.62485600 blocked summation (4996.50268s) stopped
T02 >> 1463184062.63451290 Scalapack redistribute (1025.94853s) started
T02 << 1463184062.92814207 Scalapack redistribute (1026.24216s) stopped
T02 << 1463184062.92826390 Distribute overlap matrix (6030.65557s) stopped
T02 >> 1463184062.93268108 Blacs Orbital Layouts (46396.48894s) started
T02 >> 1463184062.94090295 General diagonalize (46147.45244s) started
T02 << 1463184122.24127793 General diagonalize (46206.75282s) stopped
T02 >> 1463184122.24132991 Redistribute coefs (4.07389s) started
T02 << 1463184122.24681997 Redistribute coefs (4.07938s) stopped
T02 >> 1463184122.24686790 Send coefs to domains (237.92475s) started
T02 << 1463184122.40751910 Send coefs to domains (238.08540s) stopped
T02 << 1463184122.40791512 Blacs Orbital Layouts (46455.96418s) stopped
T02 >> 1463184122.40796208 Calculate projections (2300.59516s) started
T02 << 1463184125.16953492 Calculate projections (2303.35673s) stopped
T02 << 1463184125.16990709 LCAO eigensolver (56627.13278s) stopped
T02 >> 1463184126.43101406 Density (12540.01159s) started
T02 >> 1463184126.43103099 Pseudo density (10357.79074s) started
T02 >> 1463184126.43331504 Calculate density matrix (9462.54665s) started
T02 << 1463184141.52571988 Calculate density matrix (9477.63906s) stopped
T02 >> 1463184141.52578402 Construct density (881.84375s) started
T02 << 1463184142.84760690 Construct density (883.16557s) stopped
T02 >> 1463184142.86415792 Symmetrize density (0.05438s) started
T02 << 1463184142.86422706 Symmetrize density (0.05445s) stopped
T02 << 1463184142.86658692 Pseudo density (10374.22630s) stopped
T02 >> 1463184142.86665511 Atomic density matrices (1910.25160s) started
T02 << 1463184145.83693695 Atomic density matrices (1913.22188s) stopped
T02 >> 1463184145.83699393 Multipole moments (9.45318s) started
T02 << 1463184145.85414290 Multipole moments (9.47033s) stopped
T02 >> 1463184145.85416889 Normalize (4.22781s) started
T02 << 1463184145.86255908 Normalize (4.23620s) stopped
T02 >> 1463184145.86261892 Mix (258.23127s) started
T02 << 1463184146.25890398 Mix (258.62756s) stopped
T02 << 1463184146.25895905 Density (12559.83954s) stopped
T02 >> 1463184146.25898600 Hamiltonian (35767.36473s) started
T02 >> 1463184146.25900197 vbar (15.96745s) started
T02 << 1463184146.28073812 vbar (15.98918s) stopped
T02 >> 1463184146.28084803 XC 3D grid (18347.79786s) started
T02 >> 1463184146.76368308 van der Waals (17753.29512s) started
T02 >> 1463184146.87038398 semilocal (3569.91026s) started
T02 << 1463184152.23810196 semilocal (3575.27798s) stopped
T02 >> 1463184152.30324507 redistribute (1812.76881s) started
T02 << 1463184153.29840302 redistribute (1813.76397s) stopped
T02 >> 1463184153.29858398 libvdwxc nonlocal (12253.76994s) started
T02 << 1463184172.29635310 libvdwxc nonlocal (12272.76771s) stopped
T02 >> 1463184172.29642010 redistribute (1813.76400s) started
T02 << 1463184173.90570688 redistribute (1815.37329s) stopped
T02 << 1463184173.90765190 van der Waals (17780.43909s) stopped
T02 << 1463184174.32102489 XC 3D grid (18375.83804s) stopped
T02 >> 1463184174.32107496 Poisson (3221.54289s) started
T02 << 1463184178.78607988 Poisson (3226.00790s) stopped
T02 >> 1463184178.78618693 Hartree integrate/restrict (252.54848s) started
T02 << 1463184178.83187699 Hartree integrate/restrict (252.59417s) stopped
T02 >> 1463184178.83202910 Hartree integrate/restrict (252.59428s) started
T02 << 1463184179.15916204 Hartree integrate/restrict (252.92142s) stopped
T02 >> 1463184179.15930200 Atomic (7369.95149s) started
T02 >> 1463184179.16392994 XC Correction (0.02484s) started
T02 << 1463184179.16395402 XC Correction (0.02487s) stopped
T02 << 1463184192.66211200 Atomic (7383.45430s) stopped
T02 >> 1463184192.66226006 Communicate (6559.35716s) started
T02 << 1463184207.48620701 Communicate (6574.18110s) stopped
T02 << 1463184207.48625112 Hamiltonian (35828.59199s) stopped
T02 >> 1463184207.48627901 LCAO eigensolver (56627.13280s) started
T02 >> 1463184207.48629308 Potential matrix (1176.38095s) started
T02 << 1463184208.90567088 Potential matrix (1177.80033s) stopped
T02 >> 1463184208.90577292 DistributedAtomicCorrection (656.77580s) started
T02 << 1463184209.71534896 DistributedAtomicCorrection (657.58538s) stopped
T02 >> 1463184209.71549296 Distribute overlap matrix (6030.65558s) started
T02 >> 1463184209.71551800 blocked summation (4996.50272s) started
T02 << 1463184217.44771695 blocked summation (5004.23492s) stopped
T02 >> 1463184217.45754504 Scalapack redistribute (1026.24223s) started
T02 << 1463184217.74870706 Scalapack redistribute (1026.53339s) stopped
T02 << 1463184217.74882102 Distribute overlap matrix (6038.68891s) stopped
T02 >> 1463184217.75357294 Blacs Orbital Layouts (46455.96420s) started
T02 >> 1463184217.76203990 General diagonalize (46206.75286s) started
T02 << 1463184276.35301995 General diagonalize (46265.34384s) stopped
T02 >> 1463184276.35307193 Redistribute coefs (4.07941s) started
T02 << 1463184276.35848904 Redistribute coefs (4.08483s) stopped
T02 >> 1463184276.35853601 Send coefs to domains (238.08544s) started
T02 << 1463184276.85395694 Send coefs to domains (238.58086s) stopped
T02 << 1463184276.85454512 Blacs Orbital Layouts (46515.06517s) stopped
T02 >> 1463184276.85460091 Calculate projections (2303.35680s) started
T02 << 1463184279.61510992 Calculate projections (2306.11731s) stopped
T02 << 1463184279.61547709 LCAO eigensolver (56699.26200s) stopped
T02 >> 1463184280.85467505 Density (12559.83955s) started
T02 >> 1463184280.85469294 Pseudo density (10374.22636s) started
T02 >> 1463184280.85730791 Calculate density matrix (9477.63910s) started
T02 << 1463184295.20470810 Calculate density matrix (9491.98650s) stopped
T02 >> 1463184295.20481205 Construct density (883.16564s) started
T02 << 1463184296.52411604 Construct density (884.48494s) stopped
T02 >> 1463184296.54063010 Symmetrize density (0.05447s) started
T02 << 1463184296.54070306 Symmetrize density (0.05454s) stopped
T02 << 1463184296.54303908 Pseudo density (10389.91470s) stopped
T02 >> 1463184296.54310489 Atomic density matrices (1913.22191s) started
T02 << 1463184299.38333011 Atomic density matrices (1916.06213s) stopped
T02 >> 1463184299.38338709 Multipole moments (9.47035s) started
T02 << 1463184299.40047693 Multipole moments (9.48744s) stopped
T02 >> 1463184299.40050292 Normalize (4.23625s) started
T02 << 1463184299.40774703 Normalize (4.24349s) stopped
T02 >> 1463184299.40781903 Mix (258.62761s) started
T02 << 1463184299.83854294 Mix (259.05833s) stopped
T02 << 1463184299.83861995 Density (12578.82349s) stopped
T02 >> 1463184299.83865190 Hamiltonian (35828.59200s) started
T02 >> 1463184299.83867407 vbar (15.98924s) started
T02 << 1463184299.86855006 vbar (16.01912s) stopped
T02 >> 1463184299.86864591 XC 3D grid (18375.83808s) started
T02 >> 1463184300.54812503 van der Waals (17780.43922s) started
T02 >> 1463184300.61139393 semilocal (3575.27810s) started
T02 << 1463184305.67074990 semilocal (3580.33746s) stopped
T02 >> 1463184305.73553491 redistribute (1815.37342s) started
T02 << 1463184306.87850690 redistribute (1816.51639s) stopped
T02 >> 1463184306.87869310 libvdwxc nonlocal (12272.76776s) started
T02 << 1463184325.69130111 libvdwxc nonlocal (12291.58037s) stopped
T02 >> 1463184325.69137597 redistribute (1816.51643s) started
T02 << 1463184327.41811490 redistribute (1818.24317s) stopped
T02 << 1463184327.41989493 van der Waals (17807.31099s) stopped
T02 << 1463184327.84624791 XC 3D grid (18403.81568s) stopped
T02 >> 1463184327.84629703 Poisson (3226.00798s) started
T02 << 1463184332.21263599 Poisson (3230.37432s) stopped
T02 >> 1463184332.21274400 Hartree integrate/restrict (252.92148s) started
T02 << 1463184332.25198603 Hartree integrate/restrict (252.96073s) stopped
T02 >> 1463184332.25203609 Hartree integrate/restrict (252.96076s) started
T02 << 1463184332.59309602 Hartree integrate/restrict (253.30182s) stopped
T02 >> 1463184332.59318399 Atomic (7383.45432s) started
T02 >> 1463184332.59692001 XC Correction (0.02488s) started
T02 << 1463184332.59694910 XC Correction (0.02491s) stopped
T02 << 1463184346.03352189 Atomic (7396.89466s) stopped
T02 >> 1463184346.03367805 Communicate (6574.18113s) started
T02 << 1463184361.14760804 Communicate (6589.29506s) stopped
T02 << 1463184361.14765406 Hamiltonian (35889.90101s) stopped
T02 >> 1463184361.14768505 LCAO eigensolver (56699.26202s) started
T02 >> 1463184361.14769912 Potential matrix (1177.80038s) started
T02 << 1463184362.56576800 Potential matrix (1179.21845s) stopped
T02 >> 1463184362.56586909 DistributedAtomicCorrection (657.58542s) started
T02 << 1463184363.36316609 DistributedAtomicCorrection (658.38272s) stopped
T02 >> 1463184363.36330795 Distribute overlap matrix (6038.68892s) started
T02 >> 1463184363.36333394 blocked summation (5004.23496s) started
T02 << 1463184371.38609600 blocked summation (5012.25772s) stopped
T02 >> 1463184371.39577293 Scalapack redistribute (1026.53345s) started
T02 << 1463184371.67845011 Scalapack redistribute (1026.81613s) stopped
T02 << 1463184371.67857695 Distribute overlap matrix (6047.00419s) stopped
T02 >> 1463184371.68317604 Blacs Orbital Layouts (46515.06519s) started
T02 >> 1463184371.69158196 General diagonalize (46265.34388s) started
T02 << 1463184428.06862211 General diagonalize (46321.72092s) stopped
T02 >> 1463184428.06867790 Redistribute coefs (4.08487s) started
T02 << 1463184428.07416511 Redistribute coefs (4.09036s) stopped
T02 >> 1463184428.07421303 Send coefs to domains (238.58095s) started
T02 << 1463184428.22131491 Send coefs to domains (238.72805s) stopped
T02 << 1463184428.22170401 Blacs Orbital Layouts (46571.60372s) stopped
T02 >> 1463184428.22174907 Calculate projections (2306.11737s) started
T02 << 1463184430.98229003 Calculate projections (2308.87791s) stopped
T02 << 1463184430.98265600 LCAO eigensolver (56769.09699s) stopped
T02 >> 1463184432.24897504 Density (12578.82351s) started
T02 >> 1463184432.24899197 Pseudo density (10389.91475s) started
T02 >> 1463184432.25110793 Calculate density matrix (9491.98657s) started
T02 << 1463184446.43065095 Calculate density matrix (9506.16612s) stopped
T02 >> 1463184446.43072200 Construct density (884.48501s) started
T02 << 1463184447.75084090 Construct density (885.80512s) stopped
T02 >> 1463184447.76739693 Symmetrize density (0.05456s) started
T02 << 1463184447.76746702 Symmetrize density (0.05463s) stopped
T02 << 1463184447.76982808 Pseudo density (10405.43559s) stopped
T02 >> 1463184447.76989794 Atomic density matrices (1916.06216s) started
T02 << 1463184450.74676299 Atomic density matrices (1919.03902s) stopped
T02 >> 1463184450.74681902 Multipole moments (9.48746s) started
T02 << 1463184450.76410508 Multipole moments (9.50474s) stopped
T02 >> 1463184450.76413012 Normalize (4.24355s) started
T02 << 1463184450.77027512 Normalize (4.24969s) stopped
T02 >> 1463184450.77032495 Mix (259.05841s) started
T02 << 1463184451.17508006 Mix (259.46316s) stopped
T02 << 1463184451.17511892 Density (12597.74965s) stopped
T02 >> 1463184451.17514896 Hamiltonian (35889.90102s) started
T02 >> 1463184451.17516494 vbar (16.01916s) started
T02 << 1463184451.20074105 vbar (16.04474s) stopped
T02 >> 1463184451.20087910 XC 3D grid (18403.81572s) started
T02 >> 1463184451.70067501 van der Waals (17807.31107s) started
T02 >> 1463184451.80627704 semilocal (3580.33754s) started
T02 << 1463184457.25249290 semilocal (3585.78375s) stopped
T02 >> 1463184457.31976604 redistribute (1818.24324s) started
T02 << 1463184458.29194498 redistribute (1819.21542s) stopped
T02 >> 1463184458.29212904 libvdwxc nonlocal (12291.58042s) started
T02 << 1463184477.21889806 libvdwxc nonlocal (12310.50718s) stopped
T02 >> 1463184477.21898293 redistribute (1819.21546s) started
T02 << 1463184478.92564893 redistribute (1820.92213s) stopped
T02 << 1463184478.92690897 van der Waals (17834.53730s) stopped
T02 << 1463184479.34636211 XC 3D grid (18431.96120s) stopped
T02 >> 1463184479.34641790 Poisson (3230.37440s) started
T02 << 1463184484.00825310 Poisson (3235.03624s) stopped
T02 >> 1463184484.00833201 Hartree integrate/restrict (253.30186s) started
T02 << 1463184484.04920793 Hartree integrate/restrict (253.34273s) stopped
T02 >> 1463184484.04925609 Hartree integrate/restrict (253.34276s) started
T02 << 1463184484.40292311 Hartree integrate/restrict (253.69643s) stopped
T02 >> 1463184484.40301609 Atomic (7396.89469s) started
T02 >> 1463184484.40656090 XC Correction (0.02492s) started
T02 << 1463184484.40658212 XC Correction (0.02494s) stopped
T02 << 1463184497.50860190 Atomic (7410.00027s) stopped
T02 >> 1463184497.50875711 Communicate (6589.29509s) started
T02 << 1463184512.87147903 Communicate (6604.65782s) stopped
T02 << 1463184512.87152195 Hamiltonian (35951.59739s) stopped
T02 >> 1463184512.87155008 LCAO eigensolver (56769.09701s) started
T02 >> 1463184512.87156391 Potential matrix (1179.21851s) started
T02 << 1463184514.29456902 Potential matrix (1180.64152s) stopped
T02 >> 1463184514.29467607 DistributedAtomicCorrection (658.38276s) started
T02 << 1463184515.10472703 DistributedAtomicCorrection (659.19281s) stopped
T02 >> 1463184515.10487294 Distribute overlap matrix (6047.00420s) started
T02 >> 1463184515.10489798 blocked summation (5012.25776s) started
T02 << 1463184522.94849801 blocked summation (5020.10136s) stopped
T02 >> 1463184522.95749807 Scalapack redistribute (1026.81620s) started
T02 << 1463184523.24821591 Scalapack redistribute (1027.10692s) stopped
T02 << 1463184523.24832606 Distribute overlap matrix (6055.14766s) stopped
T02 >> 1463184523.25279093 Blacs Orbital Layouts (46571.60374s) started
T02 >> 1463184523.26154804 General diagonalize (46321.72096s) started
T02 << 1463184578.90051103 General diagonalize (46377.35993s) stopped
T02 >> 1463184578.90056491 Redistribute coefs (4.09039s) started
T02 << 1463184578.90608191 Redistribute coefs (4.09591s) stopped
T02 >> 1463184578.90613103 Send coefs to domains (238.72810s) started
T02 << 1463184579.05612803 Send coefs to domains (238.87809s) stopped
T02 << 1463184579.05651307 Blacs Orbital Layouts (46627.40746s) stopped
T02 >> 1463184579.05655909 Calculate projections (2308.87797s) started
T02 << 1463184581.81634688 Calculate projections (2311.63776s) stopped
T02 << 1463184581.81655693 LCAO eigensolver (56838.04202s) stopped
T02 << 1463184583.08953810 SCF-cycle (106385.41453s) stopped
T02 >> 1463184587.61771989 Force calculation (13862.20912s) started
T02 >> 1463184587.61776090 LCAO forces (11156.88154s) started
T02 >> 1463184587.61810589 Initial (0.00361s) started
T02 << 1463184587.61811709 Initial (0.00362s) stopped
T02 >> 1463184587.62579393 Get density matrix (5943.87018s) started
T02 << 1463184596.85255599 Get density matrix (5953.09694s) stopped
T02 >> 1463184596.85260606 Potential (1542.22310s) started
T02 << 1463184606.41796207 Potential (1551.78846s) stopped
T02 >> 1463184606.41803789 Get density matrix (5953.09698s) started
T02 << 1463184634.44771695 Get density matrix (5981.12666s) stopped
T02 >> 1463184634.44778895 Prepare TCI loop (459.97048s) started
T02 >> 1463184634.44832802 Get neighbors (348.48495s) started
T02 << 1463184636.90300012 Get neighbors (350.93963s) stopped
T02 >> 1463184636.90335488 broadcast dH (111.29706s) started
T02 << 1463184637.94649291 broadcast dH (112.34019s) stopped
T02 << 1463184637.94654298 Prepare TCI loop (463.46924s) stopped
T02 >> 1463184637.94656396 Not so complicated loop (1029.62252s) started
T02 << 1463184644.70842290 Not so complicated loop (1036.38438s) stopped
T02 >> 1463184644.86659002 Complicated loop (2156.38059s) started
T02 << 1463184658.99766803 Complicated loop (2170.51167s) stopped
T02 >> 1463184659.01128292 Wait for sum (0.01748s) started
T02 << 1463184659.01139402 Wait for sum (0.01759s) stopped
T02 << 1463184659.01141000 LCAO forces (11228.27519s) stopped
T02 << 1463184675.16421604 Force calculation (13949.75562s) stopped
T02 >> 1463184675.18511391 Initialization (24205.65110s) started
T02 << 1463184675.18532395 Initialization (24205.65131s) stopped
T02 >> 1463184675.18568897 Initialization (24205.65132s) started
T02 << 1463184675.18582606 Initialization (24205.65146s) stopped
T02 >> 1463184675.18596411 Initialization (24205.65147s) started
T02 << 1463184675.18609905 Initialization (24205.65161s) stopped
T02 >> 1463184695.52776194 Initialization (24205.65163s) started
T02 >> 1463184695.63544393 Basic WFS set positions (24.60904s) started
T02 >> 1463184695.63547206 Redistribute (0.05900s) started
T02 << 1463184695.63561106 Redistribute (0.05914s) stopped
T02 << 1463184695.82268691 Basic WFS set positions (24.79628s) stopped
T02 >> 1463184695.82274389 Basis functions set positions (372.02799s) started
T02 << 1463184698.39121890 Basis functions set positions (374.59646s) stopped
T02 >> 1463184698.39637208 TCI: Calculate S, T, P (3514.92542s) started
T02 << 1463184722.96119905 TCI: Calculate S, T, P (3539.49025s) stopped
T02 >> 1463184722.96133900 blocked summation (7244.11798s) started
T02 << 1463184787.04996204 blocked summation (7308.20660s) stopped
T02 >> 1463184787.05920100 Scalapack redistribute (824.53625s) started
T02 << 1463184787.33325696 Scalapack redistribute (824.81030s) stopped
T02 >> 1463184787.33424711 blocked summation (7308.20664s) started
T02 << 1463184788.28488708 blocked summation (7309.15728s) stopped
T02 >> 1463184788.29406810 Scalapack redistribute (824.81034s) started
T02 << 1463184788.67297196 Scalapack redistribute (825.18925s) stopped
T02 >> 1463184788.67540598 Redistribute (0.23989s) started
T02 << 1463184788.67623210 Redistribute (0.24071s) stopped
T02 >> 1463184790.64824009 Redistribute (0.24073s) started
T02 << 1463184790.64895511 Redistribute (0.24144s) stopped
T02 >> 1463184790.66538310 LCAO WFS Initialize (11899.78990s) started
T02 >> 1463184790.66542602 Density initialize from wavefunctions (2309.42158s) started
T02 >> 1463184790.66987991 Calculate density matrix (1584.05542s) started
T02 << 1463184800.56517100 Calculate density matrix (1593.95071s) stopped
T02 >> 1463184800.56524205 Construct density (211.98212s) started
T02 << 1463184801.88498092 Construct density (213.30186s) stopped
T02 >> 1463184801.89946103 Symmetrize density (0.01292s) started
T02 << 1463184801.89953089 Symmetrize density (0.01299s) stopped
T02 << 1463184805.13197494 Density initialize from wavefunctions (2323.88813s) stopped
T02 >> 1463184805.13251209 Hamiltonian (9589.33350s) started
T02 >> 1463184805.13253498 vbar (3.86984s) started
T02 << 1463184805.15751410 vbar (3.89482s) stopped
T02 >> 1463184805.15761805 XC 3D grid (4444.17040s) started
T02 >> 1463184805.66069198 van der Waals (4299.72039s) started
T02 >> 1463184805.76425600 semilocal (872.89486s) started
T02 << 1463184811.20379210 semilocal (878.33440s) stopped
T02 >> 1463184811.28191996 redistribute (427.42705s) started
T02 << 1463184812.23725700 redistribute (428.38239s) stopped
T02 >> 1463184812.23730898 libvdwxc nonlocal (2971.13771s) started
T02 << 1463184830.58238101 libvdwxc nonlocal (2989.48278s) stopped
T02 >> 1463184830.58245897 redistribute (428.38243s) started
T02 << 1463184832.32509494 redistribute (430.12506s) stopped
T02 << 1463184832.32666397 van der Waals (4326.38636s) stopped
T02 << 1463184832.74166393 XC 3D grid (4471.75445s) stopped
T02 >> 1463184832.74172211 Poisson (1597.35744s) started
T02 << 1463184843.06582808 Poisson (1607.68155s) stopped
T02 >> 1463184843.06605196 Hartree integrate/restrict (61.47808s) started
T02 << 1463184843.10703897 Hartree integrate/restrict (61.51906s) stopped
T02 >> 1463184843.10712004 Hartree integrate/restrict (61.51912s) started
T02 << 1463184843.47180891 Hartree integrate/restrict (61.88381s) stopped
T02 >> 1463184843.47192192 Atomic (1860.54078s) started
T02 >> 1463184843.47738504 XC Correction (0.00631s) started
T02 << 1463184843.47740698 XC Correction (0.00633s) stopped
T02 << 1463184856.81109309 Atomic (1873.87995s) stopped
T02 >> 1463184856.81136298 Communicate (1621.83123s) started
T02 << 1463184871.26937699 Communicate (1636.28924s) stopped
T02 << 1463184871.26942205 Hamiltonian (9655.47041s) stopped
T02 << 1463184871.26943588 LCAO WFS Initialize (11980.39396s) stopped
T02 << 1463184871.28284693 Initialization (24381.40671s) stopped
T02 >> 1463184871.31327891 SCF-cycle (106385.41455s) started
T02 >> 1463184871.31334901 LCAO eigensolver (56838.04204s) started
T02 >> 1463184871.31336308 Potential matrix (1180.64157s) started
T02 << 1463184872.72777891 Potential matrix (1182.05599s) stopped
T02 >> 1463184872.72786593 DistributedAtomicCorrection (659.19286s) started
T02 << 1463184873.55115509 DistributedAtomicCorrection (660.01615s) stopped
T02 >> 1463184873.55130196 Distribute overlap matrix (6055.14767s) started
T02 >> 1463184873.55132699 blocked summation (5020.10140s) started
T02 << 1463184881.49957609 blocked summation (5028.04965s) stopped
T02 >> 1463184881.50903702 Scalapack redistribute (1027.10698s) started
T02 << 1463184881.80709195 Scalapack redistribute (1027.40504s) stopped
T02 << 1463184881.80718088 Distribute overlap matrix (6063.40355s) stopped
T02 >> 1463184881.81112599 Blacs Orbital Layouts (46627.40748s) started
T02 >> 1463184881.81899691 General diagonalize (46377.35997s) started
T02 << 1463184940.17712903 General diagonalize (46435.71810s) stopped
T02 >> 1463184940.17718101 Redistribute coefs (4.09595s) started
T02 << 1463184940.18236399 Redistribute coefs (4.10113s) stopped
T02 >> 1463184940.18241191 Send coefs to domains (238.87814s) started
T02 << 1463184940.37690997 Send coefs to domains (239.07263s) stopped
T02 << 1463184940.37719989 Blacs Orbital Layouts (46685.97356s) stopped
T02 >> 1463184940.37723494 Calculate projections (2311.63782s) started
T02 << 1463184943.12716889 Calculate projections (2314.38775s) stopped
T02 << 1463184943.12754202 LCAO eigensolver (56909.85623s) stopped
T02 >> 1463184944.39895511 Density (12597.74967s) started
T02 >> 1463184944.39897203 Pseudo density (10405.43565s) started
T02 >> 1463184944.40103698 Calculate density matrix (9506.16617s) started
T02 << 1463184959.50154591 Calculate density matrix (9521.26668s) stopped
T02 >> 1463184959.50161695 Construct density (885.80518s) started
T02 << 1463184960.82119703 Construct density (887.12476s) stopped
T02 >> 1463184960.83574009 Symmetrize density (0.05465s) started
T02 << 1463184960.83580995 Symmetrize density (0.05472s) stopped
T02 << 1463184960.83766007 Pseudo density (10421.87433s) stopped
T02 >> 1463184960.83772993 Atomic density matrices (1919.03905s) started
T02 << 1463184963.74089098 Atomic density matrices (1921.94221s) stopped
T02 >> 1463184963.74094605 Multipole moments (9.50476s) started
T02 << 1463184963.75839591 Multipole moments (9.52221s) stopped
T02 >> 1463184963.75842094 Normalize (4.24972s) started
T02 << 1463184963.76422191 Normalize (4.25553s) stopped
T02 >> 1463184963.76429701 Mix (259.46320s) started
T02 << 1463184964.13596201 Mix (259.83487s) stopped
T02 << 1463184964.13601995 Density (12617.48673s) stopped
T02 >> 1463184964.13604903 Hamiltonian (35951.59741s) started
T02 >> 1463184964.13606405 vbar (16.04483s) started
T02 << 1463184964.16127110 vbar (16.07004s) stopped
T02 >> 1463184964.16141510 XC 3D grid (18431.96124s) started
T02 >> 1463184964.66663194 van der Waals (17834.53735s) started
T02 >> 1463184964.76936412 semilocal (3585.78380s) started
T02 << 1463184970.14011407 semilocal (3591.15455s) stopped
T02 >> 1463184970.20984793 redistribute (1820.92220s) started
T02 << 1463184971.20547295 redistribute (1821.91783s) stopped
T02 >> 1463184971.20566297 libvdwxc nonlocal (12310.50724s) started
T02 << 1463184989.72189093 libvdwxc nonlocal (12329.02347s) stopped
T02 >> 1463184989.72197509 redistribute (1821.91787s) started
T02 << 1463184991.36861205 redistribute (1823.56451s) stopped
T02 << 1463184991.37064409 van der Waals (17861.24136s) stopped
T02 << 1463184991.78342700 XC 3D grid (18459.58326s) stopped
T02 >> 1463184991.78347397 Poisson (3235.03630s) started
T02 << 1463184996.19778991 Poisson (3239.45061s) stopped
T02 >> 1463184996.19789004 Hartree integrate/restrict (253.69647s) started
T02 << 1463184996.23716807 Hartree integrate/restrict (253.73575s) stopped
T02 >> 1463184996.23724604 Hartree integrate/restrict (253.73580s) started
T02 << 1463184996.56631708 Hartree integrate/restrict (254.06487s) stopped
T02 >> 1463184996.56640291 Atomic (7410.00030s) started
T02 >> 1463184996.57019901 XC Correction (0.02496s) started
T02 << 1463184996.57022905 XC Correction (0.02499s) stopped
T02 << 1463185009.95739007 Atomic (7423.39129s) stopped
T02 >> 1463185009.95757604 Communicate (6604.65785s) started
T02 << 1463185024.25692606 Communicate (6618.95720s) stopped
T02 << 1463185024.25696993 Hamiltonian (36011.71833s) stopped
T02 >> 1463185024.25699806 LCAO eigensolver (56909.85625s) started
T02 >> 1463185024.25701189 Potential matrix (1182.05604s) started
T02 << 1463185025.67616701 Potential matrix (1183.47520s) stopped
T02 >> 1463185025.67626810 DistributedAtomicCorrection (660.01619s) started
T02 << 1463185026.49783897 DistributedAtomicCorrection (660.83776s) stopped
T02 >> 1463185026.49799109 Distribute overlap matrix (6063.40356s) started
T02 >> 1463185026.49801707 blocked summation (5028.04969s) started
T02 << 1463185034.38622999 blocked summation (5035.93790s) stopped
T02 >> 1463185034.39550400 Scalapack redistribute (1027.40510s) started
T02 << 1463185034.69047904 Scalapack redistribute (1027.70008s) stopped
T02 << 1463185034.69060493 Distribute overlap matrix (6071.59618s) stopped
T02 >> 1463185034.69575405 Blacs Orbital Layouts (46685.97358s) started
T02 >> 1463185034.70408607 General diagonalize (46435.71815s) started
T02 << 1463185090.05639791 General diagonalize (46491.07046s) stopped
T02 >> 1463185090.05644989 Redistribute coefs (4.10117s) started
T02 << 1463185090.06179309 Redistribute coefs (4.10651s) stopped
T02 >> 1463185090.06185007 Send coefs to domains (239.07268s) started
T02 << 1463185090.28444791 Send coefs to domains (239.29528s) stopped
T02 << 1463185090.28469300 Blacs Orbital Layouts (46741.56251s) stopped
T02 >> 1463185090.28474689 Calculate projections (2314.38782s) started
T02 << 1463185093.03128290 Calculate projections (2317.13435s) stopped
T02 << 1463185093.03164601 LCAO eigensolver (56978.63090s) stopped
T02 >> 1463185094.29744291 Density (12617.48674s) started
T02 >> 1463185094.29745889 Pseudo density (10421.87439s) started
T02 >> 1463185094.29983211 Calculate density matrix (9521.26673s) started
T02 << 1463185110.42136312 Calculate density matrix (9537.38826s) stopped
T02 >> 1463185110.42143798 Construct density (887.12482s) started
T02 << 1463185111.73611689 Construct density (888.43950s) stopped
T02 >> 1463185111.75023198 Symmetrize density (0.05474s) started
T02 << 1463185111.75030208 Symmetrize density (0.05481s) stopped
T02 << 1463185111.75217295 Pseudo density (10439.32910s) stopped
T02 >> 1463185111.75224304 Atomic density matrices (1921.94224s) started
T02 << 1463185114.68535590 Atomic density matrices (1924.87536s) stopped
T02 >> 1463185114.68541098 Multipole moments (9.52223s) started
T02 << 1463185114.70280504 Multipole moments (9.53962s) stopped
T02 >> 1463185114.70283008 Normalize (4.25558s) started
T02 << 1463185114.70898104 Normalize (4.26173s) stopped
T02 >> 1463185114.70906806 Mix (259.83492s) started
T02 << 1463185115.10335112 Mix (260.22921s) stopped
T02 << 1463185115.10342598 Density (12638.29273s) stopped
T02 >> 1463185115.10346007 Hamiltonian (36011.71834s) started
T02 >> 1463185115.10347605 vbar (16.07013s) started
T02 << 1463185115.13205504 vbar (16.09871s) stopped
T02 >> 1463185115.13226104 XC 3D grid (18459.58329s) started
T02 >> 1463185115.64744592 van der Waals (17861.24145s) started
T02 >> 1463185115.75145698 semilocal (3591.15466s) started
T02 << 1463185121.12451506 semilocal (3596.52772s) stopped
T02 >> 1463185121.19383001 redistribute (1823.56463s) started
T02 << 1463185122.21093106 redistribute (1824.58173s) stopped
T02 >> 1463185122.21111894 libvdwxc nonlocal (12329.02353s) started
T02 << 1463185141.24913692 libvdwxc nonlocal (12348.06155s) stopped
T02 >> 1463185141.24921393 redistribute (1824.58177s) started
T02 << 1463185142.84892297 redistribute (1826.18148s) stopped
T02 << 1463185142.85008001 van der Waals (17888.44409s) stopped
T02 << 1463185143.27137399 XC 3D grid (18487.72241s) stopped
T02 >> 1463185143.27142096 Poisson (3239.45069s) started
T02 << 1463185147.70479703 Poisson (3243.88406s) stopped
T02 >> 1463185147.70488310 Hartree integrate/restrict (254.06491s) started
T02 << 1463185147.74844503 Hartree integrate/restrict (254.10847s) stopped
T02 >> 1463185147.74849510 Hartree integrate/restrict (254.10851s) started
T02 << 1463185148.07494092 Hartree integrate/restrict (254.43495s) stopped
T02 >> 1463185148.07503104 Atomic (7423.39132s) started
T02 >> 1463185148.07873511 XC Correction (0.02500s) started
T02 << 1463185148.07875705 XC Correction (0.02502s) stopped
T02 << 1463185161.47095799 Atomic (7436.78725s) stopped
T02 >> 1463185161.47111297 Communicate (6618.95723s) started
T02 << 1463185175.88669109 Communicate (6633.37280s) stopped
T02 << 1463185175.88672709 Hamiltonian (36072.50161s) stopped
T02 >> 1463185175.88675189 LCAO eigensolver (56978.63092s) started
T02 >> 1463185175.88676500 Potential matrix (1183.47525s) started
T02 << 1463185177.30264497 Potential matrix (1184.89113s) stopped
T02 >> 1463185177.30274796 DistributedAtomicCorrection (660.83780s) started
T02 << 1463185178.12195492 DistributedAtomicCorrection (661.65701s) stopped
T02 >> 1463185178.12210608 Distribute overlap matrix (6071.59619s) started
T02 >> 1463185178.12213206 blocked summation (5035.93794s) started
T02 << 1463185186.04913807 blocked summation (5043.86494s) stopped
T02 >> 1463185186.05863500 Scalapack redistribute (1027.70015s) started
T02 << 1463185186.35454988 Scalapack redistribute (1027.99606s) stopped
T02 << 1463185186.35462999 Distribute overlap matrix (6079.82871s) stopped
T02 >> 1463185186.35986900 Blacs Orbital Layouts (46741.56253s) started
T02 >> 1463185186.36774397 General diagonalize (46491.07050s) started
T02 << 1463185242.30703402 General diagonalize (46547.00979s) stopped
T02 >> 1463185242.30708599 Redistribute coefs (4.10656s) started
T02 << 1463185242.31270790 Redistribute coefs (4.11218s) stopped
T02 >> 1463185242.31276488 Send coefs to domains (239.29533s) started
T02 << 1463185242.46266890 Send coefs to domains (239.44523s) stopped
T02 << 1463185242.46292305 Blacs Orbital Layouts (46797.66559s) stopped
T02 >> 1463185242.46298003 Calculate projections (2317.13442s) started
T02 << 1463185245.21257710 Calculate projections (2319.88401s) stopped
T02 << 1463185245.21278691 LCAO eigensolver (57047.95695s) stopped
T02 >> 1463185246.48323202 Density (12638.29274s) started
T02 >> 1463185246.48324895 Pseudo density (10439.32916s) started
T02 >> 1463185246.48549795 Calculate density matrix (9537.38831s) started
T02 << 1463185261.51940489 Calculate density matrix (9552.42221s) stopped
T02 >> 1463185261.51947904 Construct density (888.43956s) started
T02 << 1463185262.83689499 Construct density (889.75698s) stopped
T02 >> 1463185262.85088301 Symmetrize density (0.05483s) started
T02 << 1463185262.85095191 Symmetrize density (0.05490s) stopped
T02 << 1463185262.85282707 Pseudo density (10455.69874s) stopped
T02 >> 1463185262.85289502 Atomic density matrices (1924.87539s) started
T02 << 1463185265.71842790 Atomic density matrices (1927.74092s) stopped
T02 >> 1463185265.71848392 Multipole moments (9.53964s) started
T02 << 1463185265.73584700 Multipole moments (9.55700s) stopped
T02 >> 1463185265.73587203 Normalize (4.26180s) started
T02 << 1463185265.74168491 Normalize (4.26761s) stopped
T02 >> 1463185265.74175310 Mix (260.22928s) started
T02 << 1463185266.11909604 Mix (260.60662s) stopped
T02 << 1463185266.11919188 Density (12657.92870s) stopped
T02 >> 1463185266.11923194 Hamiltonian (36072.50162s) started
T02 >> 1463185266.11925411 vbar (16.09885s) started
T02 << 1463185266.14828897 vbar (16.12788s) stopped
T02 >> 1463185266.14839005 XC 3D grid (18487.72244s) started
T02 >> 1463185266.71543193 van der Waals (17888.44412s) started
T02 >> 1463185266.81869006 semilocal (3596.52785s) started
T02 << 1463185272.17883205 semilocal (3601.88799s) stopped
T02 >> 1463185272.24957895 redistribute (1826.18155s) started
T02 << 1463185273.26290894 redistribute (1827.19488s) stopped
T02 >> 1463185273.26309705 libvdwxc nonlocal (12348.06160s) started
T02 << 1463185292.31054997 libvdwxc nonlocal (12367.10906s) stopped
T02 >> 1463185292.31060696 redistribute (1827.19492s) started
T02 << 1463185293.89446306 redistribute (1828.77878s) stopped
T02 << 1463185293.89565110 van der Waals (17915.62434s) stopped
T02 << 1463185294.31939697 XC 3D grid (18515.89345s) stopped
T02 >> 1463185294.31944609 Poisson (3243.88412s) started
T02 << 1463185298.72787595 Poisson (3248.29255s) stopped
T02 >> 1463185298.72797298 Hartree integrate/restrict (254.43499s) started
T02 << 1463185298.77366400 Hartree integrate/restrict (254.48068s) stopped
T02 >> 1463185298.77372289 Hartree integrate/restrict (254.48072s) started
T02 << 1463185299.11127591 Hartree integrate/restrict (254.81827s) stopped
T02 >> 1463185299.11136699 Atomic (7436.78727s) started
T02 >> 1463185299.11519694 XC Correction (0.02504s) started
T02 << 1463185299.11523008 XC Correction (0.02507s) stopped
T02 << 1463185312.48938489 Atomic (7450.16529s) stopped
T02 >> 1463185312.48954511 Communicate (6633.37283s) started
T02 << 1463185327.05476093 Communicate (6647.93804s) stopped
T02 << 1463185327.05479908 Hamiltonian (36133.43719s) stopped
T02 >> 1463185327.05482507 LCAO eigensolver (57047.95697s) started
T02 >> 1463185327.05483794 Potential matrix (1184.89119s) started
T02 << 1463185328.46517110 Potential matrix (1186.30153s) stopped
T02 >> 1463185328.46525908 DistributedAtomicCorrection (661.65705s) started
T02 << 1463185329.28447008 DistributedAtomicCorrection (662.47627s) stopped
T02 >> 1463185329.28461695 Distribute overlap matrix (6079.82873s) started
T02 >> 1463185329.28464198 blocked summation (5043.86498s) started
T02 << 1463185337.22258902 blocked summation (5051.80293s) stopped
T02 >> 1463185337.23155999 Scalapack redistribute (1027.99611s) started
T02 << 1463185337.52829790 Scalapack redistribute (1028.29284s) stopped
T02 << 1463185337.52840805 Distribute overlap matrix (6088.07252s) stopped
T02 >> 1463185337.53274798 Blacs Orbital Layouts (46797.66561s) started
T02 >> 1463185337.54050994 General diagonalize (46547.00983s) started
T02 << 1463185396.62820601 General diagonalize (46606.09753s) stopped
T02 >> 1463185396.62825894 Redistribute coefs (4.11222s) started
T02 << 1463185396.63361907 Redistribute coefs (4.11758s) stopped
T02 >> 1463185396.63367701 Send coefs to domains (239.44528s) started
T02 << 1463185396.75786996 Send coefs to domains (239.56947s) stopped
T02 << 1463185396.75812602 Blacs Orbital Layouts (46856.89099s) stopped
T02 >> 1463185396.75817609 Calculate projections (2319.88407s) started
T02 << 1463185399.50727797 Calculate projections (2322.63318s) stopped
T02 << 1463185399.50748301 LCAO eigensolver (57120.40963s) stopped
T02 >> 1463185400.77853298 Density (12657.92872s) started
T02 >> 1463185400.77854896 Pseudo density (10455.69879s) started
T02 >> 1463185400.78083491 Calculate density matrix (9552.42226s) started
T02 << 1463185415.50708604 Calculate density matrix (9567.14851s) stopped
T02 >> 1463185415.50714898 Construct density (889.75704s) started
T02 << 1463185416.81965804 Construct density (891.06955s) stopped
T02 >> 1463185416.83372903 Symmetrize density (0.05492s) started
T02 << 1463185416.83379698 Symmetrize density (0.05498s) stopped
T02 << 1463185416.83566499 Pseudo density (10471.75591s) stopped
T02 >> 1463185416.83573198 Atomic density matrices (1927.74095s) started
T02 << 1463185419.75125098 Atomic density matrices (1930.65647s) stopped
T02 >> 1463185419.75130606 Multipole moments (9.55702s) started
T02 << 1463185419.76860094 Multipole moments (9.57431s) stopped
T02 >> 1463185419.76862597 Normalize (4.26766s) started
T02 << 1463185419.77445412 Normalize (4.27349s) stopped
T02 >> 1463185419.77452302 Mix (260.60672s) started
T02 << 1463185420.20000696 Mix (261.03220s) stopped
T02 << 1463185420.20007110 Density (12677.35026s) stopped
T02 >> 1463185420.20010209 Hamiltonian (36133.43720s) started
T02 >> 1463185420.20011711 vbar (16.12794s) started
T02 << 1463185420.22036791 vbar (16.14819s) stopped
T02 >> 1463185420.22050405 XC 3D grid (18515.89349s) started
T02 >> 1463185420.68965292 van der Waals (17915.62438s) started
T02 >> 1463185420.79094505 semilocal (3601.88810s) started
T02 << 1463185426.19085789 semilocal (3607.28802s) stopped
T02 >> 1463185426.25966597 redistribute (1828.77882s) started
T02 << 1463185427.24653006 redistribute (1829.76569s) stopped
T02 >> 1463185427.24672103 libvdwxc nonlocal (12367.10909s) started
T02 << 1463185446.08776212 libvdwxc nonlocal (12385.95013s) stopped
T02 >> 1463185446.08784103 redistribute (1829.76572s) started
T02 << 1463185447.70191097 redistribute (1831.37979s) stopped
T02 << 1463185447.70310307 van der Waals (17942.63783s) stopped
T02 << 1463185448.12290096 XC 3D grid (18543.79588s) stopped
T02 >> 1463185448.12295008 Poisson (3248.29262s) started
T02 << 1463185452.51870394 Poisson (3252.68838s) stopped
T02 >> 1463185452.51882100 Hartree integrate/restrict (254.81831s) started
T02 << 1463185452.56143403 Hartree integrate/restrict (254.86092s) stopped
T02 >> 1463185452.56149006 Hartree integrate/restrict (254.86096s) started
T02 << 1463185452.86157799 Hartree integrate/restrict (255.16105s) stopped
T02 >> 1463185452.86168694 Atomic (7450.16532s) started
T02 >> 1463185452.86509991 XC Correction (0.02509s) started
T02 << 1463185452.86512089 XC Correction (0.02511s) stopped
T02 << 1463185466.00768495 Atomic (7463.31132s) stopped
T02 >> 1463185466.00783896 Communicate (6647.93807s) started
T02 << 1463185480.66519403 Communicate (6662.59542s) stopped
T02 << 1463185480.66523004 Hamiltonian (36193.90233s) stopped
T02 >> 1463185480.66525507 LCAO eigensolver (57120.40965s) started
T02 >> 1463185480.66526794 Potential matrix (1186.30158s) started
T02 << 1463185482.07907605 Potential matrix (1187.71539s) stopped
T02 >> 1463185482.07917809 DistributedAtomicCorrection (662.47631s) started
T02 << 1463185482.90563798 DistributedAtomicCorrection (663.30277s) stopped
T02 >> 1463185482.90579104 Distribute overlap matrix (6088.07253s) started
T02 >> 1463185482.90581799 blocked summation (5051.80297s) started
T02 << 1463185490.81530905 blocked summation (5059.71246s) stopped
T02 >> 1463185490.82535100 Scalapack redistribute (1028.29290s) started
T02 << 1463185491.12343502 Scalapack redistribute (1028.59099s) stopped
T02 << 1463185491.12351799 Distribute overlap matrix (6096.29026s) stopped
T02 >> 1463185491.12862992 Blacs Orbital Layouts (46856.89101s) started
T02 >> 1463185491.13669491 General diagonalize (46606.09757s) started
T02 << 1463185549.71318412 General diagonalize (46664.67406s) stopped
T02 >> 1463185549.71323705 Redistribute coefs (4.11763s) started
T02 << 1463185549.71847796 Redistribute coefs (4.12287s) stopped
T02 >> 1463185549.71852589 Send coefs to domains (239.56952s) started
T02 << 1463185550.08607411 Send coefs to domains (239.93707s) stopped
T02 << 1463185550.08634210 Blacs Orbital Layouts (46915.84872s) stopped
T02 >> 1463185550.08639193 Calculate projections (2322.63324s) started
T02 << 1463185552.83706999 Calculate projections (2325.38391s) stopped
T02 << 1463185552.83739996 LCAO eigensolver (57192.58180s) stopped
T02 << 1463185554.11428905 SCF-cycle (107068.21556s) stopped
T02 >> 1463185558.47937393 Force calculation (13949.75565s) started
T02 >> 1463185558.47941494 LCAO forces (11228.27520s) started
T02 >> 1463185558.47976899 Initial (0.00364s) started
T02 << 1463185558.47977996 Initial (0.00365s) stopped
T02 >> 1463185558.48748398 Get density matrix (5981.12670s) started
T02 << 1463185567.69416308 Get density matrix (5990.33338s) stopped
T02 >> 1463185567.69422293 Potential (1551.78851s) started
T02 << 1463185577.29912996 Potential (1561.39342s) stopped
T02 >> 1463185577.29920602 Get density matrix (5990.33343s) started
T02 << 1463185605.28429103 Get density matrix (6018.31851s) stopped
T02 >> 1463185605.28436708 Prepare TCI loop (463.46925s) started
T02 >> 1463185605.28491592 Get neighbors (350.93967s) started
T02 << 1463185607.72699094 Get neighbors (353.38175s) stopped
T02 >> 1463185607.72854590 broadcast dH (112.34022s) started
T02 << 1463185608.87310004 broadcast dH (113.48478s) stopped
T02 << 1463185608.87314892 Prepare TCI loop (467.05803s) stopped
T02 >> 1463185608.87316990 Not so complicated loop (1036.38443s) started
T02 << 1463185615.62767696 Not so complicated loop (1043.13893s) stopped
T02 >> 1463185615.77947307 Complicated loop (2170.51171s) started
T02 << 1463185629.89247799 Complicated loop (2184.62471s) stopped
T02 >> 1463185629.90325308 Wait for sum (0.01761s) started
T02 << 1463185629.90334296 Wait for sum (0.01770s) stopped
T02 << 1463185629.90335798 LCAO forces (11299.69914s) stopped
T02 << 1463185647.31147909 Force calculation (14038.58776s) stopped
T02 >> 1463185647.33179402 Initialization (24381.40674s) started
T02 << 1463185647.33199000 Initialization (24381.40693s) stopped
T02 >> 1463185647.33226109 Initialization (24381.40695s) started
T02 << 1463185647.33239889 Initialization (24381.40709s) stopped
T02 >> 1463185647.33253288 Initialization (24381.40710s) started
T02 << 1463185647.33267403 Initialization (24381.40724s) stopped
T02 >> 1463185667.63901711 Initialization (24381.40727s) started
T02 >> 1463185667.75121093 Basic WFS set positions (24.79631s) started
T02 >> 1463185667.75124002 Redistribute (0.05915s) started
T02 << 1463185667.75138497 Redistribute (0.05930s) stopped
T02 << 1463185667.93728495 Basic WFS set positions (24.98238s) stopped
T02 >> 1463185667.93735099 Basis functions set positions (374.59649s) started
T02 << 1463185670.54786110 Basis functions set positions (377.20700s) stopped
T02 >> 1463185670.55224609 TCI: Calculate S, T, P (3539.49029s) started
T02 << 1463185694.88809109 TCI: Calculate S, T, P (3563.82613s) stopped
T02 >> 1463185694.88824296 blocked summation (7309.15733s) started
T02 << 1463185753.60052896 blocked summation (7367.86961s) stopped
T02 >> 1463185753.60990906 Scalapack redistribute (825.18931s) started
T02 << 1463185754.01653194 Scalapack redistribute (825.59593s) stopped
T02 >> 1463185754.01762891 blocked summation (7367.86965s) started
T02 << 1463185755.03822994 blocked summation (7368.89025s) stopped
T02 >> 1463185755.04809809 Scalapack redistribute (825.59599s) started
T02 << 1463185755.33357310 Scalapack redistribute (825.88146s) stopped
T02 >> 1463185755.33586597 Redistribute (0.24146s) started
T02 << 1463185755.33670807 Redistribute (0.24230s) stopped
T02 >> 1463185757.33791900 Redistribute (0.24232s) started
T02 << 1463185757.33872890 Redistribute (0.24313s) stopped
T02 >> 1463185757.36206198 LCAO WFS Initialize (11980.39398s) started
T02 >> 1463185757.36216092 Density initialize from wavefunctions (2323.88819s) started
T02 >> 1463185757.36720490 Calculate density matrix (1593.95076s) started
T02 << 1463185767.30026603 Calculate density matrix (1603.88382s) stopped
T02 >> 1463185767.30034304 Construct density (213.30192s) started
T02 << 1463185768.61892200 Construct density (214.62050s) stopped
T02 >> 1463185768.63350511 Symmetrize density (0.01300s) started
T02 << 1463185768.63357210 Symmetrize density (0.01307s) stopped
T02 << 1463185771.85381389 Density initialize from wavefunctions (2338.37984s) stopped
T02 >> 1463185771.85441804 Hamiltonian (9655.47042s) started
T02 >> 1463185771.85443711 vbar (3.89488s) started
T02 << 1463185771.88615704 vbar (3.92660s) stopped
T02 >> 1463185771.88631511 XC 3D grid (4471.75449s) started
T02 >> 1463185772.32796097 van der Waals (4326.38647s) started
T02 >> 1463185772.43245006 semilocal (878.33450s) started
T02 << 1463185777.95255804 semilocal (883.85461s) stopped
T02 >> 1463185778.02308798 redistribute (430.12512s) started
T02 << 1463185778.91508389 redistribute (431.01712s) stopped
T02 >> 1463185778.91513610 libvdwxc nonlocal (2989.48284s) started
T02 << 1463185798.24479795 libvdwxc nonlocal (3008.81250s) stopped
T02 >> 1463185798.24485803 redistribute (431.01716s) started
T02 << 1463185799.82022810 redistribute (432.59253s) stopped
T02 << 1463185799.82197905 van der Waals (4353.88048s) stopped
T02 << 1463185800.23749089 XC 3D grid (4500.10567s) stopped
T02 >> 1463185800.23754191 Poisson (1607.68174s) started
T02 << 1463185810.43878794 Poisson (1617.88298s) stopped
T02 >> 1463185810.43885994 Hartree integrate/restrict (61.88386s) started
T02 << 1463185810.47797894 Hartree integrate/restrict (61.92298s) stopped
T02 >> 1463185810.47809005 Hartree integrate/restrict (61.92306s) started
T02 << 1463185810.81960011 Hartree integrate/restrict (62.26457s) stopped
T02 >> 1463185810.81970191 Atomic (1873.87998s) started
T02 >> 1463185810.82411194 XC Correction (0.00635s) started
T02 << 1463185810.82413292 XC Correction (0.00637s) stopped
T02 << 1463185824.08589292 Atomic (1887.14617s) stopped
T02 >> 1463185824.08608794 Communicate (1636.28927s) started
T02 << 1463185838.41456103 Communicate (1650.61774s) stopped
T02 << 1463185838.41458797 Hamiltonian (9722.03059s) stopped
T02 << 1463185838.41460109 LCAO WFS Initialize (12061.44651s) stopped
T02 << 1463185838.42636800 Initialization (24552.19462s) stopped
T02 >> 1463185838.45437789 SCF-cycle (107068.21559s) started
T02 >> 1463185838.45443511 LCAO eigensolver (57192.58181s) started
T02 >> 1463185838.45444894 Potential matrix (1187.71545s) started
T02 << 1463185839.86661100 Potential matrix (1189.12761s) stopped
T02 >> 1463185839.86668706 DistributedAtomicCorrection (663.30281s) started
T02 << 1463185840.67119193 DistributedAtomicCorrection (664.10732s) stopped
T02 >> 1463185840.67129207 Distribute overlap matrix (6096.29027s) started
T02 >> 1463185840.67131495 blocked summation (5059.71250s) started
T02 << 1463185848.50489902 blocked summation (5067.54608s) stopped
T02 >> 1463185848.51507306 Scalapack redistribute (1028.59103s) started
T02 << 1463185848.80922508 Scalapack redistribute (1028.88518s) stopped
T02 << 1463185848.80929399 Distribute overlap matrix (6104.42827s) stopped
T02 >> 1463185848.81384993 Blacs Orbital Layouts (46915.84874s) started
T02 >> 1463185848.82222390 General diagonalize (46664.67410s) started
T02 << 1463185905.59196401 General diagonalize (46721.44384s) stopped
T02 >> 1463185905.59200692 Redistribute coefs (4.12291s) started
T02 << 1463185905.59650993 Redistribute coefs (4.12741s) stopped
T02 >> 1463185905.59654903 Send coefs to domains (239.93712s) started
T02 << 1463185905.87851191 Send coefs to domains (240.21908s) stopped
T02 << 1463185905.87895393 Blacs Orbital Layouts (46972.91384s) stopped
T02 >> 1463185905.87898588 Calculate projections (2325.38398s) started
T02 << 1463185908.64314294 Calculate projections (2328.14813s) stopped
T02 << 1463185908.64351296 LCAO eigensolver (57262.77089s) stopped
T02 >> 1463185909.90069604 Density (12677.35027s) started
T02 >> 1463185909.90071106 Pseudo density (10471.75596s) started
T02 >> 1463185909.90327597 Calculate density matrix (9567.14855s) started
T02 << 1463185926.35728002 Calculate density matrix (9583.60256s) stopped
T02 >> 1463185926.35736990 Construct density (891.06961s) started
T02 << 1463185927.66917992 Construct density (892.38142s) stopped
T02 >> 1463185927.68519998 Symmetrize density (0.05500s) started
T02 << 1463185927.68525505 Symmetrize density (0.05506s) stopped
T02 << 1463185927.68752503 Pseudo density (10489.54277s) stopped
T02 >> 1463185927.68758106 Atomic density matrices (1930.65649s) started
T02 << 1463185930.60687399 Atomic density matrices (1933.57579s) stopped
T02 >> 1463185930.60692596 Multipole moments (9.57433s) started
T02 << 1463185930.62453794 Multipole moments (9.59194s) stopped
T02 >> 1463185930.62456298 Normalize (4.27354s) started
T02 << 1463185930.63083005 Normalize (4.27980s) stopped
T02 >> 1463185930.63088012 Mix (261.03226s) started
T02 << 1463185930.98488498 Mix (261.38627s) stopped
T02 << 1463185930.98494506 Density (12698.43452s) stopped
T02 >> 1463185930.98497605 Hamiltonian (36193.90234s) started
T02 >> 1463185930.98499107 vbar (16.14827s) started
T02 << 1463185931.01118398 vbar (16.17446s) stopped
T02 >> 1463185931.01130390 XC 3D grid (18543.79592s) started
T02 >> 1463185931.46510792 van der Waals (17942.63786s) started
T02 >> 1463185931.57048988 semilocal (3607.28809s) started
T02 << 1463185937.04435396 semilocal (3612.76196s) stopped
T02 >> 1463185937.11143303 redistribute (1831.37985s) started
T02 << 1463185938.01132011 redistribute (1832.27973s) stopped
T02 >> 1463185938.01145411 libvdwxc nonlocal (12385.95019s) started
T02 << 1463185956.22911501 libvdwxc nonlocal (12404.16785s) stopped
T02 >> 1463185956.22919297 redistribute (1832.27977s) started
T02 << 1463185958.14419508 redistribute (1834.19477s) stopped
T02 << 1463185958.14536405 van der Waals (17969.31811s) stopped
T02 << 1463185958.57192302 XC 3D grid (18571.35654s) stopped
T02 >> 1463185958.57196689 Poisson (3252.68847s) started
T02 << 1463185963.03176403 Poisson (3257.14827s) stopped
T02 >> 1463185963.03183389 Hartree integrate/restrict (255.16110s) started
T02 << 1463185963.06837201 Hartree integrate/restrict (255.19764s) stopped
T02 >> 1463185963.06849504 Hartree integrate/restrict (255.19772s) started
T02 << 1463185963.43095112 Hartree integrate/restrict (255.56018s) stopped
T02 >> 1463185963.43104005 Atomic (7463.31134s) started
T02 >> 1463185963.43409801 XC Correction (0.02512s) started
T02 << 1463185963.43412209 XC Correction (0.02515s) stopped
T02 << 1463185976.70922208 Atomic (7476.58952s) stopped
T02 >> 1463185976.70936489 Communicate (6662.59545s) started
T02 << 1463185990.98943090 Communicate (6676.87551s) stopped
T02 << 1463185990.98946595 Hamiltonian (36253.90683s) stopped
T02 >> 1463185990.98949003 LCAO eigensolver (57262.77091s) started
T02 >> 1463185990.98950291 Potential matrix (1189.12765s) started
T02 << 1463185992.41338801 Potential matrix (1190.55154s) stopped
T02 >> 1463185992.41347504 DistributedAtomicCorrection (664.10735s) started
T02 << 1463185993.21460390 DistributedAtomicCorrection (664.90848s) stopped
T02 >> 1463185993.21471190 Distribute overlap matrix (6104.42828s) started
T02 >> 1463185993.21473503 blocked summation (5067.54611s) started
T02 << 1463186001.01915002 blocked summation (5075.35053s) stopped
T02 >> 1463186001.02815104 Scalapack redistribute (1028.88523s) started
T02 << 1463186001.31611896 Scalapack redistribute (1029.17320s) stopped
T02 << 1463186001.31619096 Distribute overlap matrix (6112.52976s) stopped
T02 >> 1463186001.32089400 Blacs Orbital Layouts (46972.91386s) started
T02 >> 1463186001.32914805 General diagonalize (46721.44388s) started
T02 << 1463186058.97783709 General diagonalize (46779.09257s) stopped
T02 >> 1463186058.97788906 Redistribute coefs (4.12744s) started
T02 << 1463186058.98363400 Redistribute coefs (4.13318s) stopped
T02 >> 1463186058.98369193 Send coefs to domains (240.21916s) started
T02 << 1463186059.11324596 Send coefs to domains (240.34871s) stopped
T02 << 1463186059.11371899 Blacs Orbital Layouts (47030.70669s) stopped
T02 >> 1463186059.11377311 Calculate projections (2328.14818s) started
T02 << 1463186061.86853695 Calculate projections (2330.90294s) stopped
T02 << 1463186061.86877489 LCAO eigensolver (57333.65020s) stopped
T02 >> 1463186063.12179303 Density (12698.43453s) started
T02 >> 1463186063.12180996 Pseudo density (10489.54282s) started
T02 >> 1463186063.12379289 Calculate density matrix (9583.60263s) started
T02 << 1463186077.48308611 Calculate density matrix (9597.96193s) stopped
T02 >> 1463186077.48315501 Construct density (892.38147s) started
T02 << 1463186078.79677296 Construct density (893.69509s) stopped
T02 >> 1463186078.81083894 Symmetrize density (0.05507s) started
T02 << 1463186078.81090689 Symmetrize density (0.05514s) stopped
T02 << 1463186078.81289411 Pseudo density (10505.23390s) stopped
T02 >> 1463186078.81296396 Atomic density matrices (1933.57581s) started
T02 << 1463186081.67611694 Atomic density matrices (1936.43897s) stopped
T02 >> 1463186081.67617393 Multipole moments (9.59196s) started
T02 << 1463186081.69359207 Multipole moments (9.60938s) stopped
T02 >> 1463186081.69361591 Normalize (4.27984s) started
T02 << 1463186081.70001507 Normalize (4.28624s) stopped
T02 >> 1463186081.70015097 Mix (261.38633s) started
T02 << 1463186082.06721902 Mix (261.75339s) stopped
T02 << 1463186082.06726098 Density (12717.38000s) stopped
T02 >> 1463186082.06729102 Hamiltonian (36253.90684s) started
T02 >> 1463186082.06730795 vbar (16.17452s) started
T02 << 1463186082.09156203 vbar (16.19878s) stopped
T02 >> 1463186082.09167099 XC 3D grid (18571.35657s) started
T02 >> 1463186082.55978894 van der Waals (17969.31816s) started
T02 >> 1463186082.66216612 semilocal (3612.76208s) started
T02 << 1463186088.13671803 semilocal (3618.23663s) stopped
T02 >> 1463186088.20246005 redistribute (1834.19483s) started
T02 << 1463186089.12965393 redistribute (1835.12202s) stopped
T02 >> 1463186089.12984204 libvdwxc nonlocal (12404.16791s) started
T02 << 1463186107.61398005 libvdwxc nonlocal (12422.65205s) stopped
T02 >> 1463186107.61406207 redistribute (1835.12206s) started
T02 << 1463186109.22314906 redistribute (1836.73115s) stopped
T02 << 1463186109.22430205 van der Waals (17995.98268s) stopped
T02 << 1463186109.64632010 XC 3D grid (18598.91122s) stopped
T02 >> 1463186109.64636707 Poisson (3257.14832s) started
T02 << 1463186114.08688807 Poisson (3261.58884s) stopped
T02 >> 1463186114.08703303 Hartree integrate/restrict (255.56022s) started
T02 << 1463186114.12697005 Hartree integrate/restrict (255.60015s) stopped
T02 >> 1463186114.12702894 Hartree integrate/restrict (255.60019s) started
T02 << 1463186114.45710707 Hartree integrate/restrict (255.93027s) stopped
T02 >> 1463186114.45719409 Atomic (7476.58955s) started
T02 >> 1463186114.46074510 XC Correction (0.02516s) started
T02 << 1463186114.46077800 XC Correction (0.02519s) stopped
T02 << 1463186127.74210811 Atomic (7489.87446s) stopped
T02 >> 1463186127.74226594 Communicate (6676.87554s) started
T02 << 1463186142.20297694 Communicate (6691.33625s) stopped
T02 << 1463186142.20302010 Hamiltonian (36314.04257s) stopped
T02 >> 1463186142.20304894 LCAO eigensolver (57333.65022s) started
T02 >> 1463186142.20306301 Potential matrix (1190.55159s) started
T02 << 1463186143.62802601 Potential matrix (1191.97655s) stopped
T02 >> 1463186143.62811303 DistributedAtomicCorrection (664.90852s) started
T02 << 1463186144.46415091 DistributedAtomicCorrection (665.74456s) stopped
T02 >> 1463186144.46429896 Distribute overlap matrix (6112.52978s) started
T02 >> 1463186144.46432495 blocked summation (5075.35056s) started
T02 << 1463186152.24983406 blocked summation (5083.13607s) stopped
T02 >> 1463186152.25885606 Scalapack redistribute (1029.17323s) started
T02 << 1463186152.54808092 Scalapack redistribute (1029.46246s) stopped
T02 << 1463186152.54816794 Distribute overlap matrix (6120.61365s) stopped
T02 >> 1463186152.55302000 Blacs Orbital Layouts (47030.70671s) started
T02 >> 1463186152.56181693 General diagonalize (46779.09261s) started
T02 << 1463186210.34984899 General diagonalize (46836.88064s) stopped
T02 >> 1463186210.34990096 Redistribute coefs (4.13323s) started
T02 << 1463186210.35545611 Redistribute coefs (4.13878s) stopped
T02 >> 1463186210.35550690 Send coefs to domains (240.34876s) started
T02 << 1463186210.75416303 Send coefs to domains (240.74741s) stopped
T02 << 1463186210.75470304 Blacs Orbital Layouts (47088.90839s) stopped
T02 >> 1463186210.75475502 Calculate projections (2330.90300s) started
T02 << 1463186213.50784492 Calculate projections (2333.65609s) stopped
T02 << 1463186213.50805211 LCAO eigensolver (57404.95522s) stopped
T02 >> 1463186214.76189995 Density (12717.38002s) started
T02 >> 1463186214.76191711 Pseudo density (10505.23396s) started
T02 >> 1463186214.76390290 Calculate density matrix (9597.96198s) started
T02 << 1463186229.56386209 Calculate density matrix (9612.76194s) stopped
T02 >> 1463186229.56395793 Construct density (893.69515s) started
T02 << 1463186230.87371898 Construct density (895.00491s) stopped
T02 >> 1463186230.88759398 Symmetrize density (0.05516s) started
T02 << 1463186230.88766503 Symmetrize density (0.05523s) stopped
T02 << 1463186230.88963890 Pseudo density (10521.36168s) stopped
T02 >> 1463186230.88971090 Atomic density matrices (1936.43900s) started
T02 << 1463186233.77440906 Atomic density matrices (1939.32370s) stopped
T02 >> 1463186233.77446604 Multipole moments (9.60939s) started
T02 << 1463186233.79192591 Multipole moments (9.62685s) stopped
T02 >> 1463186233.79195094 Normalize (4.28634s) started
T02 << 1463186233.79766512 Normalize (4.29205s) stopped
T02 >> 1463186233.79777002 Mix (261.75343s) started
T02 << 1463186234.15684509 Mix (262.11251s) stopped
T02 << 1463186234.15691090 Density (12736.77503s) stopped
T02 >> 1463186234.15694308 Hamiltonian (36314.04259s) started
T02 >> 1463186234.15695906 vbar (16.19884s) started
T02 << 1463186234.18287206 vbar (16.22475s) stopped
T02 >> 1463186234.18297100 XC 3D grid (18598.91126s) started
T02 >> 1463186234.64792299 van der Waals (17995.98270s) started
T02 >> 1463186234.75035906 semilocal (3618.23672s) started
T02 << 1463186240.20506597 semilocal (3623.69142s) stopped
T02 >> 1463186240.27467299 redistribute (1836.73122s) started
T02 << 1463186241.23322701 redistribute (1837.68977s) stopped
T02 >> 1463186241.23342109 libvdwxc nonlocal (12422.65210s) started
T02 << 1463186259.99445701 libvdwxc nonlocal (12441.41314s) stopped
T02 >> 1463186259.99454093 redistribute (1837.68981s) started
T02 << 1463186261.56500006 redistribute (1839.26027s) stopped
T02 << 1463186261.56633592 van der Waals (18022.90111s) stopped
T02 << 1463186261.98908901 XC 3D grid (18626.71738s) stopped
T02 >> 1463186261.98913789 Poisson (3261.58896s) started
T02 << 1463186266.35042095 Poisson (3265.95024s) stopped
T02 >> 1463186266.35052204 Hartree integrate/restrict (255.93031s) started
T02 << 1463186266.39188504 Hartree integrate/restrict (255.97167s) stopped
T02 >> 1463186266.39193296 Hartree integrate/restrict (255.97170s) started
T02 << 1463186266.72854400 Hartree integrate/restrict (256.30832s) stopped
T02 >> 1463186266.72869396 Atomic (7489.87450s) started
T02 >> 1463186266.73272395 XC Correction (0.02521s) started
T02 << 1463186266.73274708 XC Correction (0.02523s) stopped
T02 << 1463186280.01314092 Atomic (7503.15894s) stopped
T02 >> 1463186280.01329494 Communicate (6691.33627s) started
T02 << 1463186294.47392297 Communicate (6705.79690s) stopped
T02 << 1463186294.47395897 Hamiltonian (36374.35960s) stopped
T02 >> 1463186294.47398305 LCAO eigensolver (57404.95524s) started
T02 >> 1463186294.47399592 Potential matrix (1191.97660s) started
T02 << 1463186295.89398789 Potential matrix (1193.39659s) stopped
T02 >> 1463186295.89407492 DistributedAtomicCorrection (665.74460s) started
T02 << 1463186296.70744300 DistributedAtomicCorrection (666.55797s) stopped
T02 >> 1463186296.70758104 Distribute overlap matrix (6120.61366s) started
T02 >> 1463186296.70760703 blocked summation (5083.13611s) started
T02 << 1463186304.51126003 blocked summation (5090.93976s) stopped
T02 >> 1463186304.52077293 Scalapack redistribute (1029.46250s) started
T02 << 1463186304.80699611 Scalapack redistribute (1029.74873s) stopped
T02 << 1463186304.80711007 Distribute overlap matrix (6128.71319s) stopped
T02 >> 1463186304.81120110 Blacs Orbital Layouts (47088.90841s) started
T02 >> 1463186304.81955099 General diagonalize (46836.88069s) started
T02 << 1463186362.41925502 General diagonalize (46894.48039s) stopped
T02 >> 1463186362.41930604 Redistribute coefs (4.13882s) started
T02 << 1463186362.42469501 Redistribute coefs (4.14421s) stopped
T02 >> 1463186362.42474389 Send coefs to domains (240.74750s) started
T02 << 1463186362.53803301 Send coefs to domains (240.86078s) stopped
T02 << 1463186362.53834891 Blacs Orbital Layouts (47146.63556s) stopped
T02 >> 1463186362.53839993 Calculate projections (2333.65615s) started
T02 << 1463186365.29378390 Calculate projections (2336.41153s) stopped
T02 << 1463186365.29414892 LCAO eigensolver (57475.77540s) stopped
T02 >> 1463186366.56565499 Density (12736.77504s) started
T02 >> 1463186366.56567192 Pseudo density (10521.36174s) started
T02 >> 1463186366.56771898 Calculate density matrix (9612.76201s) started
T02 << 1463186381.89261603 Calculate density matrix (9628.08691s) stopped
T02 >> 1463186381.89271808 Construct density (895.00498s) started
T02 << 1463186383.20513391 Construct density (896.31739s) stopped
T02 >> 1463186383.21911812 Symmetrize density (0.05525s) started
T02 << 1463186383.21918511 Symmetrize density (0.05532s) stopped
T02 << 1463186383.22117996 Pseudo density (10538.01724s) stopped
T02 >> 1463186383.22124910 Atomic density matrices (1939.32372s) started
T02 << 1463186386.23935008 Atomic density matrices (1942.34183s) stopped
T02 >> 1463186386.23940706 Multipole moments (9.62687s) started
T02 << 1463186386.25679398 Multipole moments (9.64426s) stopped
T02 >> 1463186386.25681901 Normalize (4.29213s) started
T02 << 1463186386.26262999 Normalize (4.29794s) stopped
T02 >> 1463186386.26270890 Mix (262.11257s) started
T02 << 1463186386.65598297 Mix (262.50585s) stopped
T02 << 1463186386.65611196 Density (12756.86550s) stopped
T02 >> 1463186386.65616107 Hamiltonian (36374.35962s) started
T02 >> 1463186386.65618396 vbar (16.22480s) started
T02 << 1463186386.68443990 vbar (16.25306s) stopped
T02 >> 1463186386.68454909 XC 3D grid (18626.71741s) started
T02 >> 1463186387.16813302 van der Waals (18022.90115s) started
T02 >> 1463186387.26837111 semilocal (3623.69150s) started
T02 << 1463186392.73128295 semilocal (3629.15441s) stopped
T02 >> 1463186392.79791903 redistribute (1839.26033s) started
T02 << 1463186393.71904707 redistribute (1840.18146s) stopped
T02 >> 1463186393.71923709 libvdwxc nonlocal (12441.41320s) started
T02 << 1463186412.50820994 libvdwxc nonlocal (12460.20217s) stopped
T02 >> 1463186412.50826812 redistribute (1840.18150s) started
T02 << 1463186414.08628893 redistribute (1841.75952s) stopped
T02 << 1463186414.08790493 van der Waals (18049.82092s) stopped
T02 << 1463186414.49839091 XC 3D grid (18654.53126s) stopped
T02 >> 1463186414.49843907 Poisson (3265.95032s) started
T02 << 1463186418.91083288 Poisson (3270.36271s) stopped
T02 >> 1463186418.91091394 Hartree integrate/restrict (256.30839s) started
T02 << 1463186418.95227909 Hartree integrate/restrict (256.34976s) stopped
T02 >> 1463186418.95232797 Hartree integrate/restrict (256.34979s) started
T02 << 1463186419.29613209 Hartree integrate/restrict (256.69359s) stopped
T02 >> 1463186419.29627705 Atomic (7503.15897s) started
T02 >> 1463186419.29992890 XC Correction (0.02524s) started
T02 << 1463186419.29994988 XC Correction (0.02527s) stopped
T02 << 1463186432.60421205 Atomic (7516.46690s) stopped
T02 >> 1463186432.60435891 Communicate (6705.79693s) started
T02 << 1463186446.83730888 Communicate (6720.02988s) stopped
T02 << 1463186446.83733797 Hamiltonian (36434.54079s) stopped
T02 >> 1463186446.83736110 LCAO eigensolver (57475.77546s) started
T02 >> 1463186446.83737397 Potential matrix (1193.39664s) started
T02 << 1463186448.24499202 Potential matrix (1194.80426s) stopped
T02 >> 1463186448.24507999 DistributedAtomicCorrection (666.55801s) started
T02 << 1463186449.06501389 DistributedAtomicCorrection (667.37795s) stopped
T02 >> 1463186449.06514907 Distribute overlap matrix (6128.71320s) started
T02 >> 1463186449.06517506 blocked summation (5090.93980s) started
T02 << 1463186456.78945088 blocked summation (5098.66408s) stopped
T02 >> 1463186456.79876590 Scalapack redistribute (1029.74879s) started
T02 << 1463186457.08655810 Scalapack redistribute (1030.03658s) stopped
T02 << 1463186457.08664703 Distribute overlap matrix (6136.73470s) stopped
T02 >> 1463186457.09123206 Blacs Orbital Layouts (47146.63558s) started
T02 >> 1463186457.09967589 General diagonalize (46894.48043s) started
T02 << 1463186514.38406992 General diagonalize (46951.76482s) stopped
T02 >> 1463186514.38411403 Redistribute coefs (4.14425s) started
T02 << 1463186514.38921690 Redistribute coefs (4.14935s) stopped
T02 >> 1463186514.38925600 Send coefs to domains (240.86083s) started
T02 << 1463186514.49005008 Send coefs to domains (240.96162s) stopped
T02 << 1463186514.49048090 Blacs Orbital Layouts (47204.03483s) stopped
T02 >> 1463186514.49051809 Calculate projections (2336.41159s) started
T02 << 1463186517.25729108 Calculate projections (2339.17837s) stopped
T02 << 1463186517.25769591 LCAO eigensolver (57546.19580s) stopped
T02 << 1463186518.49887800 SCF-cycle (107748.26009s) stopped
T02 >> 1463186523.01447797 Force calculation (14038.58778s) started
T02 >> 1463186523.01450992 LCAO forces (11299.69915s) started
T02 >> 1463186523.01484704 Initial (0.00366s) started
T02 << 1463186523.01485801 Initial (0.00367s) stopped
T02 >> 1463186523.02260804 Get density matrix (6018.31856s) started
T02 << 1463186532.19735098 Get density matrix (6027.49330s) stopped
T02 >> 1463186532.19739294 Potential (1561.39347s) started
T02 << 1463186541.74717212 Potential (1570.94325s) stopped
T02 >> 1463186541.74723601 Get density matrix (6027.49333s) started
T02 << 1463186569.92452002 Get density matrix (6055.67062s) stopped
T02 >> 1463186569.92457700 Prepare TCI loop (467.05804s) started
T02 >> 1463186569.92502809 Get neighbors (353.38180s) started
T02 << 1463186572.05659699 Get neighbors (355.51337s) stopped
T02 >> 1463186572.05728793 broadcast dH (113.48481s) started
T02 << 1463186573.46258593 broadcast dH (114.89010s) stopped
T02 << 1463186573.46263409 Prepare TCI loop (470.59610s) stopped
T02 >> 1463186573.46265411 Not so complicated loop (1043.13898s) started
T02 << 1463186579.80756092 Not so complicated loop (1049.48388s) stopped
T02 >> 1463186579.93410802 Complicated loop (2184.62476s) started
T02 << 1463186593.41719103 Complicated loop (2198.10785s) stopped
T02 >> 1463186593.42839003 Wait for sum (0.01771s) started
T02 << 1463186593.42847610 Wait for sum (0.01780s) stopped
T02 << 1463186593.42849112 LCAO forces (11370.11313s) stopped
T02 << 1463186610.73230600 Force calculation (14126.30561s) stopped
T02 >> 1463186610.75155807 Initialization (24552.19463s) started
T02 << 1463186610.75174499 Initialization (24552.19482s) stopped
T02 >> 1463186610.75201511 Initialization (24552.19484s) started
T02 << 1463186610.75215006 Initialization (24552.19497s) stopped
T02 >> 1463186610.75228500 Initialization (24552.19499s) started
T02 << 1463186610.75241804 Initialization (24552.19512s) stopped
T02 >> 1463186631.14220691 Initialization (24552.19514s) started
T02 >> 1463186631.19970489 Basic WFS set positions (24.98241s) started
T02 >> 1463186631.19973111 Redistribute (0.05931s) started
T02 << 1463186631.19986796 Redistribute (0.05945s) stopped
T02 << 1463186631.38761210 Basic WFS set positions (25.17032s) stopped
T02 >> 1463186631.38766289 Basis functions set positions (377.20703s) started
T02 << 1463186633.94941497 Basis functions set positions (379.76879s) stopped
T02 >> 1463186633.95368791 TCI: Calculate S, T, P (3563.82617s) started
T02 << 1463186658.21942306 TCI: Calculate S, T, P (3588.09190s) stopped
T02 >> 1463186658.21953011 blocked summation (7368.89029s) started
T02 << 1463186720.79690909 blocked summation (7431.46767s) stopped
T02 >> 1463186720.80702209 Scalapack redistribute (825.88152s) started
T02 << 1463186725.04878402 Scalapack redistribute (830.12328s) stopped
T02 >> 1463186725.04989791 blocked summation (7431.46771s) started
T02 << 1463186725.90376401 blocked summation (7432.32157s) stopped
T02 >> 1463186725.91326094 Scalapack redistribute (830.12334s) started
T02 << 1463186726.33796191 Scalapack redistribute (830.54804s) stopped
T02 >> 1463186726.34016800 Redistribute (0.24315s) started
T02 << 1463186726.34096289 Redistribute (0.24395s) stopped
T02 >> 1463186728.58035398 Redistribute (0.24397s) started
T02 << 1463186728.58101511 Redistribute (0.24463s) stopped
T02 >> 1463186728.59341192 LCAO WFS Initialize (12061.44653s) started
T02 >> 1463186728.59348798 Density initialize from wavefunctions (2338.37990s) started
T02 >> 1463186728.59901595 Calculate density matrix (1603.88387s) started
T02 << 1463186738.46582508 Calculate density matrix (1613.75068s) stopped
T02 >> 1463186738.46591091 Construct density (214.62055s) started
T02 << 1463186739.78596807 Construct density (215.94061s) stopped
T02 >> 1463186739.80041003 Symmetrize density (0.01309s) started
T02 << 1463186739.80046606 Symmetrize density (0.01314s) stopped
T02 << 1463186743.11398602 Density initialize from wavefunctions (2352.90040s) stopped
T02 >> 1463186743.11445808 Hamiltonian (9722.03060s) started
T02 >> 1463186743.11448002 vbar (3.92669s) started
T02 << 1463186743.13940001 vbar (3.95161s) stopped
T02 >> 1463186743.13952208 XC 3D grid (4500.10571s) started
T02 >> 1463186743.65172696 van der Waals (4353.88060s) started
T02 >> 1463186743.76226592 semilocal (883.85467s) started
T02 << 1463186749.26462507 semilocal (889.35703s) stopped
T02 >> 1463186749.33432388 redistribute (432.59263s) started
T02 << 1463186750.22301602 redistribute (433.48132s) stopped
T02 >> 1463186750.22320604 libvdwxc nonlocal (3008.81254s) started
T02 << 1463186769.15748096 libvdwxc nonlocal (3027.74682s) stopped
T02 >> 1463186769.15755892 redistribute (433.48136s) started
T02 << 1463186770.73512697 redistribute (435.05892s) stopped
T02 << 1463186770.73648596 van der Waals (4380.96536s) stopped
T02 << 1463186771.16600800 XC 3D grid (4528.13220s) stopped
T02 >> 1463186771.16606092 Poisson (1617.88304s) started
T02 << 1463186780.67527294 Poisson (1627.39225s) stopped
T02 >> 1463186780.67538309 Hartree integrate/restrict (62.26462s) started
T02 << 1463186780.72540998 Hartree integrate/restrict (62.31465s) stopped
T02 >> 1463186780.72548389 Hartree integrate/restrict (62.31469s) started
T02 << 1463186781.05209088 Hartree integrate/restrict (62.64130s) stopped
T02 >> 1463186781.05218196 Atomic (1887.14619s) started
T02 >> 1463186781.05735993 XC Correction (0.00638s) started
T02 << 1463186781.05739188 XC Correction (0.00641s) stopped
T02 << 1463186794.18182707 Atomic (1900.27584s) stopped
T02 >> 1463186794.18208599 Communicate (1650.61776s) started
T02 << 1463186809.34992909 Communicate (1665.78561s) stopped
T02 << 1463186809.34995508 Hamiltonian (9788.26610s) stopped
T02 << 1463186809.34996796 LCAO WFS Initialize (12142.20309s) stopped
T02 << 1463186809.36233592 Initialization (24730.41527s) stopped
T02 >> 1463186809.39261103 SCF-cycle (107748.26011s) started
T02 >> 1463186809.39267993 LCAO eigensolver (57546.19582s) started
T02 >> 1463186809.39269495 Potential matrix (1194.80431s) started
T02 << 1463186810.80344892 Potential matrix (1196.21506s) stopped
T02 >> 1463186810.80353594 DistributedAtomicCorrection (667.37799s) started
T02 << 1463186811.62161708 DistributedAtomicCorrection (668.19607s) stopped
T02 >> 1463186811.62170196 Distribute overlap matrix (6136.73471s) started
T02 >> 1463186811.62172604 blocked summation (5098.66412s) started
T02 << 1463186819.81683302 blocked summation (5106.85922s) stopped
T02 >> 1463186819.82635403 Scalapack redistribute (1030.03662s) started
T02 << 1463186820.11955094 Scalapack redistribute (1030.32982s) stopped
T02 << 1463186820.11968708 Distribute overlap matrix (6145.23270s) stopped
T02 >> 1463186820.12434793 Blacs Orbital Layouts (47204.03485s) started
T02 >> 1463186820.13200498 General diagonalize (46951.76486s) started
T02 << 1463186878.32748795 General diagonalize (47009.96034s) stopped
T02 >> 1463186878.32754207 Redistribute coefs (4.14938s) started
T02 << 1463186878.33274698 Redistribute coefs (4.15459s) stopped
T02 >> 1463186878.33279610 Send coefs to domains (240.96166s) started
T02 << 1463186878.44766593 Send coefs to domains (241.07653s) stopped
T02 << 1463186878.44788504 Blacs Orbital Layouts (47262.35839s) stopped
T02 >> 1463186878.44792008 Calculate projections (2339.17841s) started
T02 << 1463186881.20757103 Calculate projections (2341.93806s) stopped
T02 << 1463186881.20777988 LCAO eigensolver (57618.01092s) stopped
T02 >> 1463186882.44134688 Density (12756.86552s) started
T02 >> 1463186882.44136405 Pseudo density (10538.01730s) started
T02 >> 1463186882.44410706 Calculate density matrix (9628.08698s) started
T02 << 1463186896.86446691 Calculate density matrix (9642.50733s) stopped
T02 >> 1463186896.86453605 Construct density (896.31745s) started
T02 << 1463186898.18653393 Construct density (897.63945s) stopped
T02 >> 1463186898.20262194 Symmetrize density (0.05534s) started
T02 << 1463186898.20269489 Symmetrize density (0.05541s) stopped
T02 << 1463186898.20498395 Pseudo density (10553.78092s) stopped
T02 >> 1463186898.20504904 Atomic density matrices (1942.34185s) started
T02 << 1463186901.06624603 Atomic density matrices (1945.20305s) stopped
T02 >> 1463186901.06630206 Multipole moments (9.64428s) started
T02 << 1463186901.08368206 Multipole moments (9.66166s) stopped
T02 >> 1463186901.08370805 Normalize (4.29800s) started
T02 << 1463186901.08983111 Normalize (4.30412s) stopped
T02 >> 1463186901.08987808 Mix (262.50597s) started
T02 << 1463186901.46567702 Mix (262.88177s) stopped
T02 << 1463186901.46571302 Density (12775.88988s) stopped
T02 >> 1463186901.46574211 Hamiltonian (36434.54081s) started
T02 >> 1463186901.46575689 vbar (16.25312s) started
T02 << 1463186901.49924803 vbar (16.28661s) stopped
T02 >> 1463186901.49940801 XC 3D grid (18654.53129s) started
T02 >> 1463186901.96197796 van der Waals (18049.82097s) started
T02 >> 1463186902.07131290 semilocal (3629.15447s) started
T02 << 1463186907.53463507 semilocal (3634.61779s) stopped
T02 >> 1463186907.60278893 redistribute (1841.75962s) started
T02 << 1463186908.53304100 redistribute (1842.68987s) stopped
T02 >> 1463186908.53323102 libvdwxc nonlocal (12460.20221s) started
T02 << 1463186927.30021811 libvdwxc nonlocal (12478.96920s) stopped
T02 >> 1463186927.30029106 redistribute (1842.68991s) started
T02 << 1463186928.91005802 redistribute (1844.29968s) stopped
T02 << 1463186928.91148305 van der Waals (18076.77047s) stopped
T02 << 1463186929.33204103 XC 3D grid (18682.36393s) stopped
T02 >> 1463186929.33209205 Poisson (3270.36277s) started
T02 << 1463186933.70456791 Poisson (3274.73525s) stopped
T02 >> 1463186933.70471907 Hartree integrate/restrict (256.69367s) started
T02 << 1463186933.74539995 Hartree integrate/restrict (256.73435s) stopped
T02 >> 1463186933.74551296 Hartree integrate/restrict (256.73443s) started
T02 << 1463186934.08579898 Hartree integrate/restrict (257.07472s) stopped
T02 >> 1463186934.08590388 Atomic (7516.46693s) started
T02 >> 1463186934.08962893 XC Correction (0.02528s) started
T02 << 1463186934.08965206 XC Correction (0.02530s) stopped
T02 << 1463186947.24165606 Atomic (7529.62268s) stopped
T02 >> 1463186947.24183393 Communicate (6720.02990s) started
T02 << 1463186962.13023591 Communicate (6734.91830s) stopped
T02 << 1463186962.13027906 Hamiltonian (36495.20534s) stopped
T02 >> 1463186962.13030696 LCAO eigensolver (57618.01093s) started
T02 >> 1463186962.13032103 Potential matrix (1196.21511s) started
T02 << 1463186963.55150294 Potential matrix (1197.63629s) stopped
T02 >> 1463186963.55158997 DistributedAtomicCorrection (668.19611s) started
T02 << 1463186964.39619589 DistributedAtomicCorrection (669.04071s) stopped
T02 >> 1463186964.39629507 Distribute overlap matrix (6145.23271s) started
T02 >> 1463186964.39632106 blocked summation (5106.85926s) started
T02 << 1463186972.51327801 blocked summation (5114.97622s) stopped
T02 >> 1463186972.52331305 Scalapack redistribute (1030.32989s) started
T02 << 1463186972.80645108 Scalapack redistribute (1030.61303s) stopped
T02 << 1463186972.80659389 Distribute overlap matrix (6153.64301s) stopped
T02 >> 1463186972.81149292 Blacs Orbital Layouts (47262.35841s) started
T02 >> 1463186972.81937099 General diagonalize (47009.96038s) started
T02 << 1463187032.09550500 General diagonalize (47069.23652s) stopped
T02 >> 1463187032.09555697 Redistribute coefs (4.15463s) started
T02 << 1463187032.10095191 Redistribute coefs (4.16002s) stopped
T02 >> 1463187032.10100198 Send coefs to domains (241.07657s) started
T02 << 1463187032.25249696 Send coefs to domains (241.22806s) stopped
T02 << 1463187032.25275707 Blacs Orbital Layouts (47321.79967s) stopped
T02 >> 1463187032.25281405 Calculate projections (2341.93812s) started
T02 << 1463187035.01312208 Calculate projections (2344.69843s) stopped
T02 << 1463187035.01349711 LCAO eigensolver (57690.89412s) stopped
T02 >> 1463187036.28476095 Density (12775.88989s) started
T02 >> 1463187036.28477693 Pseudo density (10553.78097s) started
T02 >> 1463187036.28771806 Calculate density matrix (9642.50738s) started
T02 << 1463187050.55544400 Calculate density matrix (9656.77511s) stopped
T02 >> 1463187050.55553794 Construct density (897.63951s) started
T02 << 1463187051.87654710 Construct density (898.96052s) stopped
T02 >> 1463187051.89322996 Symmetrize density (0.05543s) started
T02 << 1463187051.89329910 Symmetrize density (0.05550s) stopped
T02 << 1463187051.89560199 Pseudo density (10569.39180s) stopped
T02 >> 1463187051.89567399 Atomic density matrices (1945.20308s) started
T02 << 1463187054.84046888 Atomic density matrices (1948.14788s) stopped
T02 >> 1463187054.84052491 Multipole moments (9.66167s) started
T02 << 1463187054.85796690 Multipole moments (9.67911s) stopped
T02 >> 1463187054.85799193 Normalize (4.30416s) started
T02 << 1463187054.86441112 Normalize (4.31058s) stopped
T02 >> 1463187054.86446595 Mix (262.88181s) started
T02 << 1463187055.23763108 Mix (263.25497s) stopped
T02 << 1463187055.23769212 Density (12794.84283s) stopped
T02 >> 1463187055.23772311 Hamiltonian (36495.20536s) started
T02 >> 1463187055.23773909 vbar (16.28670s) started
T02 << 1463187055.26992798 vbar (16.31889s) stopped
T02 >> 1463187055.27006888 XC 3D grid (18682.36397s) started
T02 >> 1463187055.71146703 van der Waals (18076.77054s) started
T02 >> 1463187055.82424212 semilocal (3634.61787s) started
T02 << 1463187061.19980097 semilocal (3639.99343s) stopped
T02 >> 1463187061.26848698 redistribute (1844.29972s) started
T02 << 1463187062.27506399 redistribute (1845.30630s) stopped
T02 >> 1463187062.27524900 libvdwxc nonlocal (12478.96925s) started
T02 << 1463187081.15920305 libvdwxc nonlocal (12497.85320s) stopped
T02 >> 1463187081.15926003 redistribute (1845.30634s) started
T02 << 1463187082.85541606 redistribute (1847.00249s) stopped
T02 << 1463187082.85728502 van der Waals (18103.91636s) stopped
T02 << 1463187083.26709890 XC 3D grid (18710.36100s) stopped
T02 >> 1463187083.26714897 Poisson (3274.73536s) started
T02 << 1463187087.67068505 Poisson (3279.13890s) stopped
T02 >> 1463187087.67078304 Hartree integrate/restrict (257.07477s) started
T02 << 1463187087.71665812 Hartree integrate/restrict (257.12064s) stopped
T02 >> 1463187087.71676612 Hartree integrate/restrict (257.12072s) started
T02 << 1463187088.05219793 Hartree integrate/restrict (257.45615s) stopped
T02 >> 1463187088.05228710 Atomic (7529.62271s) started
T02 >> 1463187088.05583501 XC Correction (0.02532s) started
T02 << 1463187088.05586791 XC Correction (0.02535s) stopped
T02 << 1463187101.21320796 Atomic (7542.78363s) stopped
T02 >> 1463187101.21335602 Communicate (6734.91833s) started
T02 << 1463187116.29013395 Communicate (6749.99511s) stopped
T02 << 1463187116.29017711 Hamiltonian (36556.25781s) stopped
T02 >> 1463187116.29020596 LCAO eigensolver (57690.89418s) started
T02 >> 1463187116.29022002 Potential matrix (1197.63634s) started
T02 << 1463187117.71775508 Potential matrix (1199.06388s) stopped
T02 >> 1463187117.71785593 DistributedAtomicCorrection (669.04076s) started
T02 << 1463187118.55797505 DistributedAtomicCorrection (669.88088s) stopped
T02 >> 1463187118.55807805 Distribute overlap matrix (6153.64303s) started
T02 >> 1463187118.55810404 blocked summation (5114.97625s) started
T02 << 1463187126.71853900 blocked summation (5123.13669s) stopped
T02 >> 1463187126.72796512 Scalapack redistribute (1030.61311s) started
T02 << 1463187127.02194691 Scalapack redistribute (1030.90710s) stopped
T02 << 1463187127.02205896 Distribute overlap matrix (6162.10701s) stopped
T02 >> 1463187127.02682996 Blacs Orbital Layouts (47321.79969s) started
T02 >> 1463187127.03461599 General diagonalize (47069.23656s) started
T02 << 1463187182.82039905 General diagonalize (47125.02234s) stopped
T02 >> 1463187182.82045197 Redistribute coefs (4.16006s) started
T02 << 1463187182.82584095 Redistribute coefs (4.16545s) stopped
T02 >> 1463187182.82590890 Send coefs to domains (241.22812s) started
T02 << 1463187183.24370790 Send coefs to domains (241.64592s) stopped
T02 << 1463187183.24393010 Blacs Orbital Layouts (47378.01679s) stopped
T02 >> 1463187183.24397993 Calculate projections (2344.69849s) started
T02 << 1463187186.00370598 Calculate projections (2347.45822s) stopped
T02 << 1463187186.00407100 LCAO eigensolver (57760.60804s) stopped
T02 >> 1463187187.27403808 Density (12794.84284s) started
T02 >> 1463187187.27405596 Pseudo density (10569.39186s) started
T02 >> 1463187187.27668309 Calculate density matrix (9656.77517s) started
T02 << 1463187201.51503801 Calculate density matrix (9671.01353s) stopped
T02 >> 1463187201.51510596 Construct density (898.96058s) started
T02 << 1463187202.83997607 Construct density (900.28545s) stopped
T02 >> 1463187202.85662889 Symmetrize density (0.05552s) started
T02 << 1463187202.85669804 Symmetrize density (0.05559s) stopped
T02 << 1463187202.85899091 Pseudo density (10584.97679s) stopped
T02 >> 1463187202.85905790 Atomic density matrices (1948.14790s) started
T02 << 1463187205.81681299 Atomic density matrices (1951.10566s) stopped
T02 >> 1463187205.81686902 Multipole moments (9.67913s) started
T02 << 1463187205.83426309 Multipole moments (9.69653s) stopped
T02 >> 1463187205.83428788 Normalize (4.31062s) started
T02 << 1463187205.84169006 Normalize (4.31802s) stopped
T02 >> 1463187205.84175205 Mix (263.25503s) started
T02 << 1463187206.21299005 Mix (263.62627s) stopped
T02 << 1463187206.21305609 Density (12813.78186s) stopped
T02 >> 1463187206.21308589 Hamiltonian (36556.25782s) started
T02 >> 1463187206.21310210 vbar (16.31896s) started
T02 << 1463187206.23984694 vbar (16.34571s) stopped
T02 >> 1463187206.24008989 XC 3D grid (18710.36104s) started
T02 >> 1463187206.69921494 van der Waals (18103.91642s) started
T02 >> 1463187206.81077790 semilocal (3639.99355s) started
T02 << 1463187212.20574403 semilocal (3645.38852s) stopped
T02 >> 1463187212.27547789 redistribute (1847.00258s) started
T02 << 1463187213.27986097 redistribute (1848.00697s) stopped
T02 >> 1463187213.28005004 libvdwxc nonlocal (12497.85324s) started
T02 << 1463187232.17546201 libvdwxc nonlocal (12516.74865s) stopped
T02 >> 1463187232.17553210 redistribute (1848.00701s) started
T02 << 1463187233.77206302 redistribute (1849.60354s) stopped
T02 << 1463187233.77388597 van der Waals (18130.99109s) stopped
T02 << 1463187234.18713593 XC 3D grid (18738.30808s) stopped
T02 >> 1463187234.18719792 Poisson (3279.13897s) started
T02 << 1463187238.59955406 Poisson (3283.55133s) stopped
T02 >> 1463187238.59960604 Hartree integrate/restrict (257.45619s) started
T02 << 1463187238.63749504 Hartree integrate/restrict (257.49408s) stopped
T02 >> 1463187238.63755202 Hartree integrate/restrict (257.49411s) started
T02 << 1463187238.99435806 Hartree integrate/restrict (257.85092s) stopped
T02 >> 1463187238.99448395 Atomic (7542.78366s) started
T02 >> 1463187238.99751091 XC Correction (0.02536s) started
T02 << 1463187238.99752903 XC Correction (0.02538s) stopped
T02 << 1463187252.14712000 Atomic (7555.93630s) stopped
T02 >> 1463187252.14724708 Communicate (6749.99514s) started
T02 << 1463187267.13869691 Communicate (6764.98659s) stopped
T02 << 1463187267.13873410 Hamiltonian (36617.18347s) stopped
T02 >> 1463187267.13876009 LCAO eigensolver (57760.60806s) started
T02 >> 1463187267.13877296 Potential matrix (1199.06393s) started
T02 << 1463187268.55997300 Potential matrix (1200.48513s) stopped
T02 >> 1463187268.56004310 DistributedAtomicCorrection (669.88092s) started
T02 << 1463187269.37411094 DistributedAtomicCorrection (670.69499s) stopped
T02 >> 1463187269.37419391 Distribute overlap matrix (6162.10702s) started
T02 >> 1463187269.37421799 blocked summation (5123.13673s) started
T02 << 1463187277.54204392 blocked summation (5131.30455s) stopped
T02 >> 1463187277.55231810 Scalapack redistribute (1030.90716s) started
T02 << 1463187277.83929610 Scalapack redistribute (1031.19413s) stopped
T02 << 1463187277.83939695 Distribute overlap matrix (6170.57222s) stopped
T02 >> 1463187277.84357405 Blacs Orbital Layouts (47378.01681s) started
T02 >> 1463187277.85135198 General diagonalize (47125.02238s) started
T02 << 1463187333.50320697 General diagonalize (47180.67424s) stopped
T02 >> 1463187333.50325203 Redistribute coefs (4.16550s) started
T02 << 1463187333.50806189 Redistribute coefs (4.17031s) stopped
T02 >> 1463187333.50810099 Send coefs to domains (241.64597s) started
T02 << 1463187333.60183597 Send coefs to domains (241.73970s) stopped
T02 << 1463187333.60207510 Blacs Orbital Layouts (47433.77531s) stopped
T02 >> 1463187333.60212302 Calculate projections (2347.45828s) started
T02 << 1463187336.36379695 Calculate projections (2350.21995s) stopped
T02 << 1463187336.36414289 LCAO eigensolver (57829.83344s) stopped
T02 >> 1463187337.62886000 Density (12813.78187s) started
T02 >> 1463187337.62887502 Pseudo density (10584.97684s) started
T02 >> 1463187337.63113499 Calculate density matrix (9671.01357s) started
T02 << 1463187351.91038203 Calculate density matrix (9685.29282s) stopped
T02 >> 1463187351.91049290 Construct density (900.28550s) started
T02 << 1463187353.23031998 Construct density (901.60533s) stopped
T02 >> 1463187353.24484491 Symmetrize density (0.05560s) started
T02 << 1463187353.24490094 Symmetrize density (0.05566s) stopped
T02 << 1463187353.24683595 Pseudo density (10600.59480s) stopped
T02 >> 1463187353.24689007 Atomic density matrices (1951.10569s) started
T02 << 1463187356.18572903 Atomic density matrices (1954.04453s) stopped
T02 >> 1463187356.18578005 Multipole moments (9.69654s) started
T02 << 1463187356.20345306 Multipole moments (9.71422s) stopped
T02 >> 1463187356.20347810 Normalize (4.31806s) started
T02 << 1463187356.20929909 Normalize (4.32388s) stopped
T02 >> 1463187356.20935011 Mix (263.62634s) started
T02 << 1463187356.61650491 Mix (264.03349s) stopped
T02 << 1463187356.61657000 Density (12832.76958s) stopped
T02 >> 1463187356.61659598 Hamiltonian (36617.18348s) started
T02 >> 1463187356.61660910 vbar (16.34585s) started
T02 << 1463187356.63577390 vbar (16.36501s) stopped
T02 >> 1463187356.63587093 XC 3D grid (18738.30813s) started
T02 >> 1463187357.16900992 van der Waals (18130.99116s) started
T02 >> 1463187357.27619600 semilocal (3645.38862s) started
T02 << 1463187362.72468209 semilocal (3650.83710s) stopped
T02 >> 1463187362.79296398 redistribute (1849.60363s) started
T02 << 1463187363.73766398 redistribute (1850.54833s) stopped
T02 >> 1463187363.73779392 libvdwxc nonlocal (12516.74870s) started
T02 << 1463187382.16348100 libvdwxc nonlocal (12535.17438s) stopped
T02 >> 1463187382.16355205 redistribute (1850.54836s) started
T02 << 1463187383.96892595 redistribute (1852.35374s) stopped
T02 << 1463187383.97072101 van der Waals (18157.79287s) stopped
T02 << 1463187384.38951111 XC 3D grid (18766.06177s) stopped
T02 >> 1463187384.38955402 Poisson (3283.55137s) started
T02 << 1463187388.88167191 Poisson (3288.04348s) stopped
T02 >> 1463187388.88176107 Hartree integrate/restrict (257.85098s) started
T02 << 1463187388.91673303 Hartree integrate/restrict (257.88595s) stopped
T02 >> 1463187388.91688395 Hartree integrate/restrict (257.88606s) started
T02 << 1463187389.25010991 Hartree integrate/restrict (258.21929s) stopped
T02 >> 1463187389.25019407 Atomic (7555.93632s) started
T02 >> 1463187389.25325608 XC Correction (0.02539s) started
T02 << 1463187389.25327492 XC Correction (0.02541s) stopped
T02 << 1463187402.08502793 Atomic (7568.77115s) stopped
T02 >> 1463187402.08515406 Communicate (6764.98661s) started
T02 << 1463187417.16088104 Communicate (6780.06234s) stopped
T02 << 1463187417.16091990 Hamiltonian (36677.72781s) stopped
T02 >> 1463187417.16094494 LCAO eigensolver (57829.83346s) started
T02 >> 1463187417.16095805 Potential matrix (1200.48517s) started
T02 << 1463187418.56497407 Potential matrix (1201.88919s) stopped
T02 >> 1463187418.56504607 DistributedAtomicCorrection (670.69502s) started
T02 << 1463187419.38417196 DistributedAtomicCorrection (671.51415s) stopped
T02 >> 1463187419.38425589 Distribute overlap matrix (6170.57224s) started
T02 >> 1463187419.38427901 blocked summation (5131.30458s) started
T02 << 1463187427.56355906 blocked summation (5139.48387s) stopped
T02 >> 1463187427.57345510 Scalapack redistribute (1031.19419s) started
T02 << 1463187427.86252904 Scalapack redistribute (1031.48326s) stopped
T02 << 1463187427.86262107 Distribute overlap matrix (6179.05060s) stopped
T02 >> 1463187427.86667490 Blacs Orbital Layouts (47433.77533s) started
T02 >> 1463187427.87434292 General diagonalize (47180.67427s) started
T02 << 1463187484.65517402 General diagonalize (47237.45510s) stopped
T02 >> 1463187484.65522599 Redistribute coefs (4.17034s) started
T02 << 1463187484.66088104 Redistribute coefs (4.17600s) stopped
T02 >> 1463187484.66092992 Send coefs to domains (241.73977s) started
T02 << 1463187484.76285100 Send coefs to domains (241.84169s) stopped
T02 << 1463187484.76314592 Blacs Orbital Layouts (47490.67180s) stopped
T02 >> 1463187484.76319790 Calculate projections (2350.22000s) started
T02 << 1463187487.52256989 Calculate projections (2352.97938s) stopped
T02 << 1463187487.52299809 LCAO eigensolver (57900.19552s) stopped
T02 << 1463187488.79430890 SCF-cycle (108427.66180s) stopped
T02 >> 1463187493.19625401 Force calculation (14126.30564s) started
T02 >> 1463187493.19629192 LCAO forces (11370.11314s) started
T02 >> 1463187493.19664407 Initial (0.00368s) started
T02 << 1463187493.19665599 Initial (0.00369s) stopped
T02 >> 1463187493.20433593 Get density matrix (6055.67065s) started
T02 << 1463187502.43366790 Get density matrix (6064.89998s) stopped
T02 >> 1463187502.43372393 Potential (1570.94329s) started
T02 << 1463187512.02630401 Potential (1580.53587s) stopped
T02 >> 1463187512.02638006 Get density matrix (6064.90003s) started
T02 << 1463187540.00709009 Get density matrix (6092.88074s) stopped
T02 >> 1463187540.00715804 Prepare TCI loop (470.59611s) started
T02 >> 1463187540.00767493 Get neighbors (355.51342s) started
T02 << 1463187542.43429494 Get neighbors (357.94004s) stopped
T02 >> 1463187542.43466496 broadcast dH (114.89013s) started
T02 << 1463187543.53343201 broadcast dH (115.98890s) stopped
T02 << 1463187543.53348088 Prepare TCI loop (474.12243s) stopped
T02 >> 1463187543.53350210 Not so complicated loop (1049.48392s) started
T02 << 1463187550.28166294 Not so complicated loop (1056.23208s) stopped
T02 >> 1463187550.43484497 Complicated loop (2198.10788s) started
T02 << 1463187564.54126406 Complicated loop (2212.21430s) stopped
T02 >> 1463187564.55539894 Wait for sum (0.01781s) started
T02 << 1463187564.55548906 Wait for sum (0.01790s) stopped
T02 << 1463187564.55550408 LCAO forces (11441.47236s) stopped
T02 << 1463187580.96159005 Force calculation (14214.07098s) stopped
T02 >> 1463187580.98212004 Initialization (24730.41529s) started
T02 << 1463187580.98231602 Initialization (24730.41548s) stopped
T02 >> 1463187580.98268795 Initialization (24730.41550s) started
T02 << 1463187580.98282790 Initialization (24730.41564s) stopped
T02 >> 1463187580.98296309 Initialization (24730.41565s) started
T02 << 1463187580.98309708 Initialization (24730.41579s) stopped
T02 >> 1463187601.32632709 Initialization (24730.41581s) started
T02 >> 1463187601.47029495 Basic WFS set positions (25.17035s) started
T02 >> 1463187601.47032189 Redistribute (0.05946s) started
T02 << 1463187601.47045588 Redistribute (0.05960s) stopped
T02 << 1463187601.65974212 Basic WFS set positions (25.35980s) stopped
T02 >> 1463187601.65979910 Basis functions set positions (379.76882s) started
T02 << 1463187604.22097993 Basis functions set positions (382.33000s) stopped
T02 >> 1463187604.22641611 TCI: Calculate S, T, P (3588.09194s) started
T02 << 1463187628.56844401 TCI: Calculate S, T, P (3612.43397s) stopped
T02 >> 1463187628.56859112 blocked summation (7432.32161s) started
T02 << 1463187687.72775888 blocked summation (7491.48077s) stopped
T02 >> 1463187687.73689508 Scalapack redistribute (830.54808s) started
T02 << 1463187691.75385904 Scalapack redistribute (834.56504s) stopped
T02 >> 1463187691.75492692 blocked summation (7491.48086s) started
T02 << 1463187692.79103804 blocked summation (7492.51697s) stopped
T02 >> 1463187692.80032802 Scalapack redistribute (834.56511s) started
T02 << 1463187693.07523394 Scalapack redistribute (834.84002s) stopped
T02 >> 1463187693.07780790 Redistribute (0.24465s) started
T02 << 1463187693.07863498 Redistribute (0.24547s) stopped
T02 >> 1463187694.98126507 Redistribute (0.24549s) started
T02 << 1463187694.98199511 Redistribute (0.24622s) stopped
T02 >> 1463187694.99780607 LCAO WFS Initialize (12142.20310s) started
T02 >> 1463187694.99787402 Density initialize from wavefunctions (2352.90046s) started
T02 >> 1463187695.00287795 Calculate density matrix (1613.75075s) started
T02 << 1463187705.84009099 Calculate density matrix (1624.58796s) stopped
T02 >> 1463187705.84015989 Construct density (215.94066s) started
T02 << 1463187707.16125989 Construct density (217.26176s) stopped
T02 >> 1463187707.17534804 Symmetrize density (0.01316s) started
T02 << 1463187707.17541599 Symmetrize density (0.01323s) stopped
T02 << 1463187710.45084691 Density initialize from wavefunctions (2368.35343s) stopped
T02 >> 1463187710.45119405 Hamiltonian (9788.26611s) started
T02 >> 1463187710.45121193 vbar (3.95167s) started
T02 << 1463187710.46780205 vbar (3.96826s) stopped
T02 >> 1463187710.46789098 XC 3D grid (4528.13224s) started
T02 >> 1463187710.90001798 van der Waals (4380.96544s) started
T02 >> 1463187711.00098300 semilocal (889.35711s) started
T02 << 1463187716.40830398 semilocal (894.76443s) stopped
T02 >> 1463187716.48119903 redistribute (435.05899s) started
T02 << 1463187717.47766495 redistribute (436.05545s) stopped
T02 >> 1463187717.47770691 libvdwxc nonlocal (3027.74687s) started
T02 << 1463187735.76331997 libvdwxc nonlocal (3046.03249s) stopped
T02 >> 1463187735.76338911 redistribute (436.05548s) started
T02 << 1463187737.61914396 redistribute (437.91124s) stopped
T02 << 1463187737.62010193 van der Waals (4407.68553s) stopped
T02 << 1463187738.04454207 XC 3D grid (4555.70889s) stopped
T02 >> 1463187738.04460192 Poisson (1627.39233s) started
T02 << 1463187747.51222706 Poisson (1636.85996s) stopped
T02 >> 1463187747.51233697 Hartree integrate/restrict (62.64134s) started
T02 << 1463187747.55982590 Hartree integrate/restrict (62.68883s) stopped
T02 >> 1463187747.55987692 Hartree integrate/restrict (62.68886s) started
T02 << 1463187747.88792109 Hartree integrate/restrict (63.01690s) stopped
T02 >> 1463187747.88800597 Atomic (1900.27586s) started
T02 >> 1463187747.89320993 XC Correction (0.00643s) started
T02 << 1463187747.89323997 XC Correction (0.00646s) stopped
T02 << 1463187761.14555097 Atomic (1913.53341s) stopped
T02 >> 1463187761.14581394 Communicate (1665.78562s) started
T02 << 1463187776.65033293 Communicate (1681.29014s) stopped
T02 << 1463187776.65036201 Hamiltonian (9854.46528s) stopped
T02 << 1463187776.65037489 LCAO WFS Initialize (12223.85567s) stopped
T02 << 1463187776.66294789 Initialization (24905.75243s) stopped
T02 >> 1463187776.69300389 SCF-cycle (108427.66182s) started
T02 >> 1463187776.69307303 LCAO eigensolver (57900.19554s) started
T02 >> 1463187776.69308710 Potential matrix (1201.88923s) started
T02 << 1463187778.10908389 Potential matrix (1203.30523s) stopped
T02 >> 1463187778.10917211 DistributedAtomicCorrection (671.51419s) started
T02 << 1463187778.91263509 DistributedAtomicCorrection (672.31765s) stopped
T02 >> 1463187778.91277790 Distribute overlap matrix (6179.05062s) started
T02 >> 1463187778.91280389 blocked summation (5139.48390s) started
T02 << 1463187787.03825212 blocked summation (5147.60935s) stopped
T02 >> 1463187787.04783893 Scalapack redistribute (1031.48332s) started
T02 << 1463187787.33629704 Scalapack redistribute (1031.77178s) stopped
T02 << 1463187787.33639002 Distribute overlap matrix (6187.47423s) stopped
T02 >> 1463187787.34085393 Blacs Orbital Layouts (47490.67183s) started
T02 >> 1463187787.34928012 General diagonalize (47237.45514s) started
T02 << 1463187844.70359111 General diagonalize (47294.80946s) stopped
T02 >> 1463187844.70364308 Redistribute coefs (4.17604s) started
T02 << 1463187844.70891404 Redistribute coefs (4.18131s) stopped
T02 >> 1463187844.70896196 Send coefs to domains (241.84174s) started
T02 << 1463187844.80435801 Send coefs to domains (241.93714s) stopped
T02 << 1463187844.80473709 Blacs Orbital Layouts (47548.13571s) stopped
T02 >> 1463187844.80476904 Calculate projections (2352.97944s) started
T02 << 1463187847.55456591 Calculate projections (2355.72923s) stopped
T02 << 1463187847.55478096 LCAO eigensolver (57971.05725s) stopped
T02 >> 1463187848.81508803 Density (12832.76960s) started
T02 >> 1463187848.81510496 Pseudo density (10600.59485s) started
T02 >> 1463187848.81694603 Calculate density matrix (9685.29290s) started
T02 << 1463187863.37293100 Calculate density matrix (9699.84888s) stopped
T02 >> 1463187863.37299991 Construct density (901.60539s) started
T02 << 1463187864.68876910 Construct density (902.92115s) stopped
T02 >> 1463187864.70248294 Symmetrize density (0.05568s) started
T02 << 1463187864.70255089 Symmetrize density (0.05575s) stopped
T02 << 1463187864.70441508 Pseudo density (10616.48416s) stopped
T02 >> 1463187864.70448399 Atomic density matrices (1954.04455s) started
T02 << 1463187867.66659093 Atomic density matrices (1957.00666s) stopped
T02 >> 1463187867.66664696 Multipole moments (9.71423s) started
T02 << 1463187867.68418789 Multipole moments (9.73177s) stopped
T02 >> 1463187867.68421412 Normalize (4.32392s) started
T02 << 1463187867.68997097 Normalize (4.32968s) stopped
T02 >> 1463187867.69007206 Mix (264.03355s) started
T02 << 1463187868.14335203 Mix (264.48683s) stopped
T02 << 1463187868.14342904 Density (12852.09794s) stopped
T02 >> 1463187868.14346194 Hamiltonian (36677.72782s) started
T02 >> 1463187868.14347911 vbar (16.36507s) started
T02 << 1463187868.16820693 vbar (16.38979s) stopped
T02 >> 1463187868.16832900 XC 3D grid (18766.06181s) started
T02 >> 1463187868.57810903 van der Waals (18157.79296s) started
T02 >> 1463187868.68625808 semilocal (3650.83715s) started
T02 << 1463187874.14304495 semilocal (3656.29393s) stopped
T02 >> 1463187874.21142006 redistribute (1852.35379s) started
T02 << 1463187875.10384202 redistribute (1853.24621s) stopped
T02 >> 1463187875.10402703 libvdwxc nonlocal (12535.17444s) started
T02 << 1463187893.88091707 libvdwxc nonlocal (12553.95133s) stopped
T02 >> 1463187893.88097906 redistribute (1853.24625s) started
T02 << 1463187895.53569007 redistribute (1854.90096s) stopped
T02 << 1463187895.53683591 van der Waals (18184.75169s) stopped
T02 << 1463187895.95843506 XC 3D grid (18793.85191s) stopped
T02 >> 1463187895.95848393 Poisson (3288.04355s) started
T02 << 1463187900.34306788 Poisson (3292.42814s) stopped
T02 >> 1463187900.34315205 Hartree integrate/restrict (258.21932s) started
T02 << 1463187900.39199495 Hartree integrate/restrict (258.26817s) stopped
T02 >> 1463187900.39204788 Hartree integrate/restrict (258.26820s) started
T02 << 1463187900.71986008 Hartree integrate/restrict (258.59601s) stopped
T02 >> 1463187900.72001600 Atomic (7568.77118s) started
T02 >> 1463187900.72403502 XC Correction (0.02542s) started
T02 << 1463187900.72405696 XC Correction (0.02545s) stopped
T02 << 1463187913.95837998 Atomic (7582.00954s) stopped
T02 >> 1463187913.95855594 Communicate (6780.06236s) started
T02 << 1463187929.31152296 Communicate (6795.41533s) stopped
T02 << 1463187929.31156492 Hamiltonian (36738.89592s) stopped
T02 >> 1463187929.31159210 LCAO eigensolver (57971.05727s) started
T02 >> 1463187929.31160593 Potential matrix (1203.30528s) started
T02 << 1463187930.73210001 Potential matrix (1204.72577s) stopped
T02 >> 1463187930.73218703 DistributedAtomicCorrection (672.31769s) started
T02 << 1463187931.54123092 DistributedAtomicCorrection (673.12674s) stopped
T02 >> 1463187931.54137492 Distribute overlap matrix (6187.47424s) started
T02 >> 1463187931.54139996 blocked summation (5147.60939s) started
T02 << 1463187939.51768994 blocked summation (5155.58568s) stopped
T02 >> 1463187939.52834105 Scalapack redistribute (1031.77185s) started
T02 << 1463187939.81147695 Scalapack redistribute (1032.05498s) stopped
T02 << 1463187939.81161404 Distribute overlap matrix (6195.74448s) stopped
T02 >> 1463187939.81677508 Blacs Orbital Layouts (47548.13573s) started
T02 >> 1463187939.82507896 General diagonalize (47294.80949s) started
T02 << 1463187995.03810692 General diagonalize (47350.02252s) stopped
T02 >> 1463187995.03816199 Redistribute coefs (4.18135s) started
T02 << 1463187995.04315805 Redistribute coefs (4.18634s) stopped
T02 >> 1463187995.04320598 Send coefs to domains (241.93718s) started
T02 << 1463187995.18928409 Send coefs to domains (242.08325s) stopped
T02 << 1463187995.18968511 Blacs Orbital Layouts (47603.50864s) stopped
T02 >> 1463187995.18972898 Calculate projections (2355.72929s) started
T02 << 1463187997.94469810 Calculate projections (2358.48426s) stopped
T02 << 1463187997.94490910 LCAO eigensolver (58039.69058s) stopped
T02 >> 1463187999.21556997 Density (12852.09795s) started
T02 >> 1463187999.21558690 Pseudo density (10616.48421s) started
T02 >> 1463187999.21769404 Calculate density matrix (9699.84894s) started
T02 << 1463188013.45470309 Calculate density matrix (9714.08595s) stopped
T02 >> 1463188013.45477104 Construct density (902.92121s) started
T02 << 1463188014.77302289 Construct density (904.23947s) stopped
T02 >> 1463188014.78735995 Symmetrize density (0.05577s) started
T02 << 1463188014.78742790 Symmetrize density (0.05583s) stopped
T02 << 1463188014.78929090 Pseudo density (10632.05792s) stopped
T02 >> 1463188014.78935695 Atomic density matrices (1957.00669s) started
T02 << 1463188017.71446609 Atomic density matrices (1959.93180s) stopped
T02 >> 1463188017.71452308 Multipole moments (9.73179s) started
T02 << 1463188017.73211789 Multipole moments (9.74939s) stopped
T02 >> 1463188017.73214197 Normalize (4.32976s) started
T02 << 1463188017.73805308 Normalize (4.33567s) stopped
T02 >> 1463188017.73813105 Mix (264.48691s) started
T02 << 1463188018.07529306 Mix (264.82407s) stopped
T02 << 1463188018.07535911 Density (12870.95774s) stopped
T02 >> 1463188018.07539105 Hamiltonian (36738.89594s) started
T02 >> 1463188018.07540703 vbar (16.38986s) started
T02 << 1463188018.10051298 vbar (16.41497s) stopped
T02 >> 1463188018.10059810 XC 3D grid (18793.85195s) started
T02 >> 1463188018.65352798 van der Waals (18184.75172s) started
T02 >> 1463188018.76406193 semilocal (3656.29403s) started
T02 << 1463188024.12478995 semilocal (3661.65475s) stopped
T02 >> 1463188024.19554305 redistribute (1854.90102s) started
T02 << 1463188025.20209908 redistribute (1855.90757s) stopped
T02 >> 1463188025.20228601 libvdwxc nonlocal (12553.95137s) started
T02 << 1463188044.48921490 libvdwxc nonlocal (12573.23830s) stopped
T02 >> 1463188044.48927307 redistribute (1855.90761s) started
T02 << 1463188046.06346393 redistribute (1857.48180s) stopped
T02 << 1463188046.06481409 van der Waals (18212.16300s) stopped
T02 << 1463188046.48686409 XC 3D grid (18822.23822s) stopped
T02 >> 1463188046.48692608 Poisson (3292.42820s) started
T02 << 1463188050.88781595 Poisson (3296.82909s) stopped
T02 >> 1463188050.88790011 Hartree integrate/restrict (258.59609s) started
T02 << 1463188050.93102193 Hartree integrate/restrict (258.63921s) stopped
T02 >> 1463188050.93107104 Hartree integrate/restrict (258.63924s) started
T02 << 1463188051.26976705 Hartree integrate/restrict (258.97794s) stopped
T02 >> 1463188051.26988602 Atomic (7582.00957s) started
T02 >> 1463188051.27355695 XC Correction (0.02546s) started
T02 << 1463188051.27357888 XC Correction (0.02548s) stopped
T02 << 1463188064.51128602 Atomic (7595.25097s) stopped
T02 >> 1463188064.51143694 Communicate (6795.41536s) started
T02 << 1463188080.01907802 Communicate (6810.92300s) stopped
T02 << 1463188080.01911497 Hamiltonian (36800.83966s) stopped
T02 >> 1463188080.01914096 LCAO eigensolver (58039.69060s) started
T02 >> 1463188080.01915503 Potential matrix (1204.72582s) started
T02 << 1463188081.44157410 Potential matrix (1206.14824s) stopped
T02 >> 1463188081.44166493 DistributedAtomicCorrection (673.12678s) started
T02 << 1463188082.26750207 DistributedAtomicCorrection (673.95262s) stopped
T02 >> 1463188082.26765108 Distribute overlap matrix (6195.74450s) started
T02 >> 1463188082.26767898 blocked summation (5155.58571s) started
T02 << 1463188090.34485793 blocked summation (5163.66289s) stopped
T02 >> 1463188090.35465288 Scalapack redistribute (1032.05506s) started
T02 << 1463188090.64716601 Scalapack redistribute (1032.34757s) stopped
T02 << 1463188090.64727712 Distribute overlap matrix (6204.12412s) stopped
T02 >> 1463188090.65182209 Blacs Orbital Layouts (47603.50866s) started
T02 >> 1463188090.66035604 General diagonalize (47350.02257s) started
T02 << 1463188148.82020402 General diagonalize (47408.18242s) stopped
T02 >> 1463188148.82025504 Redistribute coefs (4.18638s) started
T02 << 1463188148.82536888 Redistribute coefs (4.19149s) stopped
T02 >> 1463188148.82541704 Send coefs to domains (242.08329s) started
T02 << 1463188149.18843889 Send coefs to domains (242.44632s) stopped
T02 << 1463188149.18889999 Blacs Orbital Layouts (47662.04574s) stopped
T02 >> 1463188149.18895411 Calculate projections (2358.48433s) started
T02 << 1463188151.93839693 Calculate projections (2361.23377s) stopped
T02 << 1463188151.93876791 LCAO eigensolver (58111.61023s) stopped
T02 >> 1463188153.21051908 Density (12870.95776s) started
T02 >> 1463188153.21053505 Pseudo density (10632.05797s) started
T02 >> 1463188153.21262407 Calculate density matrix (9714.08599s) started
T02 << 1463188167.41279507 Calculate density matrix (9728.28616s) stopped
T02 >> 1463188167.41287398 Construct density (904.23953s) started
T02 << 1463188168.73214197 Construct density (905.55879s) stopped
T02 >> 1463188168.74639392 Symmetrize density (0.05585s) started
T02 << 1463188168.74646497 Symmetrize density (0.05593s) stopped
T02 << 1463188168.74831104 Pseudo density (10647.59575s) stopped
T02 >> 1463188168.74837708 Atomic density matrices (1959.93183s) started
T02 << 1463188171.68401408 Atomic density matrices (1962.86746s) stopped
T02 >> 1463188171.68407106 Multipole moments (9.74940s) started
T02 << 1463188171.70179009 Multipole moments (9.76712s) stopped
T02 >> 1463188171.70181489 Normalize (4.33572s) started
T02 << 1463188171.70758891 Normalize (4.34150s) stopped
T02 >> 1463188171.70764899 Mix (264.82413s) started
T02 << 1463188172.09262300 Mix (265.20911s) stopped
T02 << 1463188172.09269094 Density (12889.83993s) stopped
T02 >> 1463188172.09272099 Hamiltonian (36800.83967s) started
T02 >> 1463188172.09273696 vbar (16.41501s) started
T02 << 1463188172.11841393 vbar (16.44068s) stopped
T02 >> 1463188172.11848092 XC 3D grid (18822.23826s) started
T02 >> 1463188172.60682201 van der Waals (18212.16306s) started
T02 >> 1463188172.71485209 semilocal (3661.65485s) started
T02 << 1463188178.07108688 semilocal (3667.01108s) stopped
T02 >> 1463188178.13857603 redistribute (1857.48187s) started
T02 << 1463188179.16359401 redistribute (1858.50689s) stopped
T02 >> 1463188179.16378307 libvdwxc nonlocal (12573.23833s) started
T02 << 1463188198.00469995 libvdwxc nonlocal (12592.07925s) stopped
T02 >> 1463188198.00477791 redistribute (1858.50693s) started
T02 << 1463188199.66080499 redistribute (1860.16295s) stopped
T02 << 1463188199.66279006 van der Waals (18239.21903s) stopped
T02 << 1463188200.07790399 XC 3D grid (18850.19768s) stopped
T02 >> 1463188200.07796097 Poisson (3296.82915s) started
T02 << 1463188204.47891998 Poisson (3301.23011s) stopped
T02 >> 1463188204.47907996 Hartree integrate/restrict (258.97799s) started
T02 << 1463188204.51955891 Hartree integrate/restrict (259.01847s) stopped
T02 >> 1463188204.51967311 Hartree integrate/restrict (259.01855s) started
T02 << 1463188204.84720802 Hartree integrate/restrict (259.34608s) stopped
T02 >> 1463188204.84733105 Atomic (7595.25099s) started
T02 >> 1463188204.85172200 XC Correction (0.02550s) started
T02 << 1463188204.85174394 XC Correction (0.02552s) stopped
T02 << 1463188218.08614111 Atomic (7608.48980s) stopped
T02 >> 1463188218.08629203 Communicate (6810.92303s) started
T02 << 1463188233.44094300 Communicate (6826.27768s) stopped
T02 << 1463188233.44097209 Hamiltonian (36862.18792s) stopped
T02 >> 1463188233.44099593 LCAO eigensolver (58111.61025s) started
T02 >> 1463188233.44100904 Potential matrix (1206.14829s) started
T02 << 1463188234.85388207 Potential matrix (1207.56116s) stopped
T02 >> 1463188234.85396791 DistributedAtomicCorrection (673.95266s) started
T02 << 1463188235.67224693 DistributedAtomicCorrection (674.77094s) stopped
T02 >> 1463188235.67239308 Distribute overlap matrix (6204.12414s) started
T02 >> 1463188235.67241907 blocked summation (5163.66293s) started
T02 << 1463188243.90010810 blocked summation (5171.89062s) stopped
T02 >> 1463188243.90946388 Scalapack redistribute (1032.34763s) started
T02 << 1463188244.19454789 Scalapack redistribute (1032.63272s) stopped
T02 << 1463188244.19465303 Distribute overlap matrix (6212.64640s) stopped
T02 >> 1463188244.19893599 Blacs Orbital Layouts (47662.04576s) started
T02 >> 1463188244.20756102 General diagonalize (47408.18246s) started
T02 << 1463188303.12762308 General diagonalize (47467.10252s) stopped
T02 >> 1463188303.12768006 Redistribute coefs (4.19153s) started
T02 << 1463188303.13286090 Redistribute coefs (4.19671s) stopped
T02 >> 1463188303.13290906 Send coefs to domains (242.44636s) started
T02 << 1463188303.28311992 Send coefs to domains (242.59657s) stopped
T02 << 1463188303.28364611 Blacs Orbital Layouts (47721.13047s) stopped
T02 >> 1463188303.28369188 Calculate projections (2361.23383s) started
T02 << 1463188306.03362608 Calculate projections (2363.98376s) stopped
T02 << 1463188306.03399491 LCAO eigensolver (58184.20325s) stopped
T02 >> 1463188307.29486203 Density (12889.83994s) started
T02 >> 1463188307.29487896 Pseudo density (10647.59580s) started
T02 >> 1463188307.29690003 Calculate density matrix (9728.28622s) started
T02 << 1463188321.54113793 Calculate density matrix (9742.53045s) stopped
T02 >> 1463188321.54123211 Construct density (905.55886s) started
T02 << 1463188322.86040497 Construct density (906.87803s) stopped
T02 >> 1463188322.87493396 Symmetrize density (0.05594s) started
T02 << 1463188322.87500310 Symmetrize density (0.05601s) stopped
T02 << 1463188322.87686992 Pseudo density (10663.17779s) stopped
T02 >> 1463188322.87693691 Atomic density matrices (1962.86749s) started
T02 << 1463188325.82023001 Atomic density matrices (1965.81079s) stopped
T02 >> 1463188325.82028699 Multipole moments (9.76714s) started
T02 << 1463188325.83777809 Multipole moments (9.78463s) stopped
T02 >> 1463188325.83780193 Normalize (4.34154s) started
T02 << 1463188325.84366798 Normalize (4.34741s) stopped
T02 >> 1463188325.84372997 Mix (265.20917s) started
T02 << 1463188326.31856489 Mix (265.68401s) stopped
T02 << 1463188326.31862712 Density (12908.86371s) stopped
T02 >> 1463188326.31866193 Hamiltonian (36862.18794s) started
T02 >> 1463188326.31867695 vbar (16.44072s) started
T02 << 1463188326.33807302 vbar (16.46011s) stopped
T02 >> 1463188326.33819103 XC 3D grid (18850.19773s) started
T02 >> 1463188326.81220293 van der Waals (18239.21908s) started
T02 >> 1463188326.92178392 semilocal (3667.01122s) started
T02 << 1463188332.38644505 semilocal (3672.47588s) stopped
T02 >> 1463188332.45484805 redistribute (1860.16302s) started
T02 << 1463188333.39525604 redistribute (1861.10343s) stopped
T02 >> 1463188333.39544797 libvdwxc nonlocal (12592.07931s) started
T02 << 1463188351.79902101 libvdwxc nonlocal (12610.48288s) stopped
T02 >> 1463188351.79908490 redistribute (1861.10347s) started
T02 << 1463188353.37377691 redistribute (1862.67816s) stopped
T02 << 1463188353.37576604 van der Waals (18265.78264s) stopped
T02 << 1463188353.78814912 XC 3D grid (18877.64769s) stopped
T02 >> 1463188353.78820801 Poisson (3301.23023s) started
T02 << 1463188358.18748808 Poisson (3305.62951s) stopped
T02 >> 1463188358.18761396 Hartree integrate/restrict (259.34614s) started
T02 << 1463188358.22665811 Hartree integrate/restrict (259.38518s) stopped
T02 >> 1463188358.22673702 Hartree integrate/restrict (259.38524s) started
T02 << 1463188358.55953503 Hartree integrate/restrict (259.71803s) stopped
T02 >> 1463188358.55965495 Atomic (7608.48983s) started
T02 >> 1463188358.56350088 XC Correction (0.02553s) started
T02 << 1463188358.56352496 XC Correction (0.02555s) stopped
T02 << 1463188371.60561109 Atomic (7621.53578s) stopped
T02 >> 1463188371.60577011 Communicate (6826.27770s) started
T02 << 1463188387.12239909 Communicate (6841.79432s) stopped
T02 << 1463188387.12244105 Hamiltonian (36922.99172s) stopped
T02 >> 1463188387.12246895 LCAO eigensolver (58184.20327s) started
T02 >> 1463188387.12248302 Potential matrix (1207.56121s) started
T02 << 1463188388.53096795 Potential matrix (1208.96970s) stopped
T02 >> 1463188388.53105593 DistributedAtomicCorrection (674.77098s) started
T02 << 1463188389.34324002 DistributedAtomicCorrection (675.58317s) stopped
T02 >> 1463188389.34338593 Distribute overlap matrix (6212.64641s) started
T02 >> 1463188389.34341192 blocked summation (5171.89066s) started
T02 << 1463188397.55057502 blocked summation (5180.09782s) stopped
T02 >> 1463188397.56106305 Scalapack redistribute (1032.63278s) started
T02 << 1463188397.84930897 Scalapack redistribute (1032.92102s) stopped
T02 << 1463188397.84939003 Distribute overlap matrix (6221.15242s) stopped
T02 >> 1463188397.85371304 Blacs Orbital Layouts (47721.13049s) started
T02 >> 1463188397.86203003 General diagonalize (47467.10257s) started
T02 << 1463188456.64314699 General diagonalize (47525.88368s) stopped
T02 >> 1463188456.64319897 Redistribute coefs (4.19675s) started
T02 << 1463188456.64818096 Redistribute coefs (4.20173s) stopped
T02 >> 1463188456.64822793 Send coefs to domains (242.59664s) started
T02 << 1463188456.74849391 Send coefs to domains (242.69691s) stopped
T02 << 1463188456.74892402 Blacs Orbital Layouts (47780.02570s) stopped
T02 >> 1463188456.74897695 Calculate projections (2363.98382s) started
T02 << 1463188459.50309396 Calculate projections (2366.73794s) stopped
T02 << 1463188459.50345397 LCAO eigensolver (58256.58425s) stopped
T02 << 1463188460.77193999 SCF-cycle (109111.74076s) stopped
T02 >> 1463188465.21348500 Force calculation (14214.07101s) started
T02 >> 1463188465.21352601 LCAO forces (11441.47237s) started
T02 >> 1463188465.21387696 Initial (0.00370s) started
T02 << 1463188465.21388793 Initial (0.00372s) stopped
T02 >> 1463188465.22119403 Get density matrix (6092.88078s) started
T02 << 1463188474.39541006 Get density matrix (6102.05499s) stopped
T02 >> 1463188474.39546299 Potential (1580.53592s) started
T02 << 1463188483.90379190 Potential (1590.04425s) stopped
T02 >> 1463188483.90386391 Get density matrix (6102.05503s) started
T02 << 1463188512.13399792 Get density matrix (6130.28517s) stopped
T02 >> 1463188512.13406897 Prepare TCI loop (474.12245s) started
T02 >> 1463188512.13458896 Get neighbors (357.94008s) started
T02 << 1463188514.52975297 Get neighbors (360.33525s) stopped
T02 >> 1463188514.53008199 broadcast dH (115.98893s) started
T02 << 1463188515.56679893 broadcast dH (117.02565s) stopped
T02 << 1463188515.56685090 Prepare TCI loop (477.55523s) stopped
T02 >> 1463188515.56687188 Not so complicated loop (1056.23212s) started
T02 << 1463188522.31529903 Not so complicated loop (1062.98055s) stopped
T02 >> 1463188522.59110188 Complicated loop (2212.21434s) started
T02 << 1463188536.59477901 Complicated loop (2226.21802s) stopped
T02 >> 1463188536.60554695 Wait for sum (0.01792s) started
T02 << 1463188536.60563898 Wait for sum (0.01801s) stopped
T02 << 1463188536.60565400 LCAO forces (11512.86450s) stopped
T02 << 1463188553.00435400 Force calculation (14301.86187s) stopped
T02 >> 1463188553.02511907 Initialization (24905.75245s) started
T02 << 1463188553.02533889 Initialization (24905.75267s) stopped
T02 >> 1463188553.02561808 Initialization (24905.75269s) started
T02 << 1463188553.02576995 Initialization (24905.75284s) stopped
T02 >> 1463188553.02590990 Initialization (24905.75286s) started
T02 << 1463188553.02605200 Initialization (24905.75300s) stopped
T02 >> 1463188573.36111093 Initialization (24905.75302s) started
T02 >> 1463188573.47180200 Basic WFS set positions (25.35983s) started
T02 >> 1463188573.47182989 Redistribute (0.05961s) started
T02 << 1463188573.47196889 Redistribute (0.05975s) stopped
T02 << 1463188573.65891504 Basic WFS set positions (25.54694s) stopped
T02 >> 1463188573.65896297 Basis functions set positions (382.33003s) started
T02 << 1463188576.21467996 Basis functions set positions (384.88575s) stopped
T02 >> 1463188576.21852303 TCI: Calculate S, T, P (3612.43400s) started
T02 << 1463188600.67791510 TCI: Calculate S, T, P (3636.89340s) stopped
T02 >> 1463188600.67805099 blocked summation (7492.51704s) started
T02 << 1463188662.52021289 blocked summation (7554.35920s) stopped
T02 >> 1463188662.53036690 Scalapack redistribute (834.84008s) started
T02 << 1463188664.97669101 Scalapack redistribute (837.28640s) stopped
T02 >> 1463188664.97779703 blocked summation (7554.35925s) started
T02 << 1463188665.90069199 blocked summation (7555.28214s) stopped
T02 >> 1463188665.91011310 Scalapack redistribute (837.28644s) started
T02 << 1463188666.19865298 Scalapack redistribute (837.57498s) stopped
T02 >> 1463188666.20128393 Redistribute (0.24624s) started
T02 << 1463188666.20212007 Redistribute (0.24708s) stopped
T02 >> 1463188668.12568307 Redistribute (0.24710s) started
T02 << 1463188668.12644005 Redistribute (0.24785s) stopped
T02 >> 1463188668.14249206 LCAO WFS Initialize (12223.85569s) started
T02 >> 1463188668.14256501 Density initialize from wavefunctions (2368.35349s) started
T02 >> 1463188668.14685607 Calculate density matrix (1624.58801s) started
T02 << 1463188677.97271991 Calculate density matrix (1634.41387s) stopped
T02 >> 1463188677.97278690 Construct density (217.26182s) started
T02 << 1463188679.28782511 Construct density (218.57686s) stopped
T02 >> 1463188679.30204391 Symmetrize density (0.01325s) started
T02 << 1463188679.30211401 Symmetrize density (0.01332s) stopped
T02 << 1463188682.57289004 Density initialize from wavefunctions (2382.78382s) stopped
T02 >> 1463188682.57328510 Hamiltonian (9854.46529s) started
T02 >> 1463188682.57330608 vbar (3.96831s) started
T02 << 1463188682.59800196 vbar (3.99301s) stopped
T02 >> 1463188682.59810591 XC 3D grid (4555.70894s) started
T02 >> 1463188683.03215194 van der Waals (4407.68555s) started
T02 >> 1463188683.13710189 semilocal (894.76452s) started
T02 << 1463188688.57948399 semilocal (900.20690s) stopped
T02 >> 1463188688.64745903 redistribute (437.91127s) started
T02 << 1463188689.61106205 redistribute (438.87487s) stopped
T02 >> 1463188689.61119199 libvdwxc nonlocal (3046.03254s) started
T02 << 1463188708.12375689 libvdwxc nonlocal (3064.54510s) stopped
T02 >> 1463188708.12381911 redistribute (438.87491s) started
T02 << 1463188710.08369303 redistribute (440.83478s) stopped
T02 << 1463188710.08501792 van der Waals (4434.73842s) stopped
T02 << 1463188710.50210690 XC 3D grid (4583.61294s) stopped
T02 >> 1463188710.50216603 Poisson (1636.86005s) started
T02 << 1463188720.14363003 Poisson (1646.50151s) stopped
T02 >> 1463188720.14370298 Hartree integrate/restrict (63.01694s) started
T02 << 1463188720.19000411 Hartree integrate/restrict (63.06324s) stopped
T02 >> 1463188720.19005394 Hartree integrate/restrict (63.06327s) started
T02 << 1463188720.51405597 Hartree integrate/restrict (63.38727s) stopped
T02 >> 1463188720.51414800 Atomic (1913.53343s) started
T02 >> 1463188720.51920795 XC Correction (0.00647s) started
T02 << 1463188720.51923990 XC Correction (0.00651s) stopped
T02 << 1463188733.58208990 Atomic (1926.60138s) stopped
T02 >> 1463188733.58235598 Communicate (1681.29016s) started
T02 << 1463188748.93789196 Communicate (1696.64569s) stopped
T02 << 1463188748.93792605 Hamiltonian (9920.82993s) stopped
T02 << 1463188748.93794107 LCAO WFS Initialize (12304.65113s) stopped
T02 << 1463188748.95109200 Initialization (25081.34300s) stopped
T02 >> 1463188748.98131108 SCF-cycle (109111.74078s) started
T02 >> 1463188748.98137689 LCAO eigensolver (58256.58427s) started
T02 >> 1463188748.98139095 Potential matrix (1208.96975s) started
T02 << 1463188750.39839697 Potential matrix (1210.38675s) stopped
T02 >> 1463188750.39848804 DistributedAtomicCorrection (675.58321s) started
T02 << 1463188751.20852399 DistributedAtomicCorrection (676.39325s) stopped
T02 >> 1463188751.20867491 Distribute overlap matrix (6221.15243s) started
T02 >> 1463188751.20870090 blocked summation (5180.09786s) started
T02 << 1463188759.25806308 blocked summation (5188.14722s) stopped
T02 >> 1463188759.26751208 Scalapack redistribute (1032.92106s) started
T02 << 1463188759.54317594 Scalapack redistribute (1033.19673s) stopped
T02 << 1463188759.54330492 Distribute overlap matrix (6229.48706s) stopped
T02 >> 1463188759.54727292 Blacs Orbital Layouts (47780.02572s) started
T02 >> 1463188759.55509210 General diagonalize (47525.88373s) started
T02 << 1463188816.43501401 General diagonalize (47582.76365s) stopped
T02 >> 1463188816.43506694 Redistribute coefs (4.20177s) started
T02 << 1463188816.44010305 Redistribute coefs (4.20680s) stopped
T02 >> 1463188816.44015503 Send coefs to domains (242.69695s) started
T02 << 1463188816.82756305 Send coefs to domains (243.08436s) stopped
T02 << 1463188816.82785296 Blacs Orbital Layouts (47837.30630s) stopped
T02 >> 1463188816.82789111 Calculate projections (2366.73800s) started
T02 << 1463188819.57481599 Calculate projections (2369.48493s) stopped
T02 << 1463188819.57518697 LCAO eigensolver (58327.17808s) stopped
T02 >> 1463188820.83717299 Density (12908.86373s) started
T02 >> 1463188820.83718991 Pseudo density (10663.17784s) started
T02 >> 1463188820.83965206 Calculate density matrix (9742.53052s) started
T02 << 1463188835.11196089 Calculate density matrix (9756.80283s) stopped
T02 >> 1463188835.11206102 Construct density (906.87809s) started
T02 << 1463188836.42471504 Construct density (908.19074s) stopped
T02 >> 1463188836.43938994 Symmetrize density (0.05603s) started
T02 << 1463188836.43945789 Symmetrize density (0.05610s) stopped
T02 << 1463188836.44134903 Pseudo density (10678.78200s) stopped
T02 >> 1463188836.44141507 Atomic density matrices (1965.81082s) started
T02 << 1463188839.43221211 Atomic density matrices (1968.80161s) stopped
T02 >> 1463188839.43226695 Multipole moments (9.78465s) started
T02 << 1463188839.44973612 Multipole moments (9.80212s) stopped
T02 >> 1463188839.44976211 Normalize (4.34745s) started
T02 << 1463188839.45549202 Normalize (4.35318s) stopped
T02 >> 1463188839.45559692 Mix (265.68407s) started
T02 << 1463188839.80255294 Mix (266.03102s) stopped
T02 << 1463188839.80260706 Density (12927.82916s) stopped
T02 >> 1463188839.80264306 Hamiltonian (36922.99173s) started
T02 >> 1463188839.80266094 vbar (16.46018s) started
T02 << 1463188839.83814001 vbar (16.49566s) stopped
T02 >> 1463188839.83829808 XC 3D grid (18877.64774s) started
T02 >> 1463188840.29193497 van der Waals (18265.78272s) started
T02 >> 1463188840.39788008 semilocal (3672.47596s) started
T02 << 1463188845.85102892 semilocal (3677.92911s) stopped
T02 >> 1463188845.91677999 redistribute (1862.67823s) started
T02 << 1463188846.84946394 redistribute (1863.61091s) stopped
T02 >> 1463188846.84964991 libvdwxc nonlocal (12610.48292s) started
T02 << 1463188865.59242105 libvdwxc nonlocal (12629.22569s) stopped
T02 >> 1463188865.59250093 redistribute (1863.61095s) started
T02 << 1463188867.28789210 redistribute (1865.30634s) stopped
T02 << 1463188867.28976703 van der Waals (18292.78056s) stopped
T02 << 1463188867.69982910 XC 3D grid (18905.50927s) stopped
T02 >> 1463188867.69987798 Poisson (3305.62961s) started
T02 << 1463188872.12272692 Poisson (3310.05246s) stopped
T02 >> 1463188872.12284088 Hartree integrate/restrict (259.71809s) started
T02 << 1463188872.16598606 Hartree integrate/restrict (259.76124s) stopped
T02 >> 1463188872.16603994 Hartree integrate/restrict (259.76127s) started
T02 << 1463188872.49968600 Hartree integrate/restrict (260.09492s) stopped
T02 >> 1463188872.49978209 Atomic (7621.53582s) started
T02 >> 1463188872.50378299 XC Correction (0.02557s) started
T02 << 1463188872.50380611 XC Correction (0.02559s) stopped
T02 << 1463188885.55043697 Atomic (7634.58648s) stopped
T02 >> 1463188885.55061507 Communicate (6841.79435s) started
T02 << 1463188900.83241606 Communicate (6857.07615s) stopped
T02 << 1463188900.83246112 Hamiltonian (36984.02155s) stopped
T02 >> 1463188900.83248901 LCAO eigensolver (58327.17810s) started
T02 >> 1463188900.83250403 Potential matrix (1210.38681s) started
T02 << 1463188902.25792694 Potential matrix (1211.81223s) stopped
T02 >> 1463188902.25801492 DistributedAtomicCorrection (676.39329s) started
T02 << 1463188903.07450104 DistributedAtomicCorrection (677.20978s) stopped
T02 >> 1463188903.07465196 Distribute overlap matrix (6229.48707s) started
T02 >> 1463188903.07467890 blocked summation (5188.14726s) started
T02 << 1463188911.10997510 blocked summation (5196.18255s) stopped
T02 >> 1463188911.11942601 Scalapack redistribute (1033.19680s) started
T02 << 1463188911.41273189 Scalapack redistribute (1033.49011s) stopped
T02 << 1463188911.41283703 Distribute overlap matrix (6237.82526s) stopped
T02 >> 1463188911.41667390 Blacs Orbital Layouts (47837.30632s) started
T02 >> 1463188911.42439890 General diagonalize (47582.76369s) started
T02 << 1463188967.12579298 General diagonalize (47638.46509s) stopped
T02 >> 1463188967.12584496 Redistribute coefs (4.20684s) started
T02 << 1463188967.13085699 Redistribute coefs (4.21186s) stopped
T02 >> 1463188967.13091302 Send coefs to domains (243.08444s) started
T02 << 1463188967.26806593 Send coefs to domains (243.22159s) stopped
T02 << 1463188967.26835608 Blacs Orbital Layouts (47893.15801s) stopped
T02 >> 1463188967.26841497 Calculate projections (2369.48499s) started
T02 << 1463188970.01624489 Calculate projections (2372.23282s) stopped
T02 << 1463188970.01661897 LCAO eigensolver (58396.36223s) stopped
T02 >> 1463188971.27602601 Density (12927.82917s) started
T02 >> 1463188971.27604198 Pseudo density (10678.78205s) started
T02 >> 1463188971.27833605 Calculate density matrix (9756.80290s) started
T02 << 1463188985.55877709 Calculate density matrix (9771.08334s) stopped
T02 >> 1463188985.55887198 Construct density (908.19081s) started
T02 << 1463188986.87233305 Construct density (909.50427s) stopped
T02 >> 1463188986.88692093 Symmetrize density (0.05612s) started
T02 << 1463188986.88698912 Symmetrize density (0.05619s) stopped
T02 << 1463188986.88886094 Pseudo density (10694.39487s) stopped
T02 >> 1463188986.88892698 Atomic density matrices (1968.80164s) started
T02 << 1463188989.85753608 Atomic density matrices (1971.77025s) stopped
T02 >> 1463188989.85759401 Multipole moments (9.80213s) started
T02 << 1463188989.87539601 Multipole moments (9.81994s) stopped
T02 >> 1463188989.87542105 Normalize (4.35326s) started
T02 << 1463188989.88119793 Normalize (4.35903s) stopped
T02 >> 1463188989.88131094 Mix (266.03108s) started
T02 << 1463188990.24694705 Mix (266.39671s) stopped
T02 << 1463188990.24700093 Density (12946.80015s) stopped
T02 >> 1463188990.24703097 Hamiltonian (36984.02156s) started
T02 >> 1463188990.24704790 vbar (16.49575s) started
T02 << 1463188990.28191590 vbar (16.53062s) stopped
T02 >> 1463188990.28209996 XC 3D grid (18905.50931s) started
T02 >> 1463188990.72485709 van der Waals (18292.78063s) started
T02 >> 1463188990.83359694 semilocal (3677.92917s) started
T02 << 1463188996.27581191 semilocal (3683.37138s) stopped
T02 >> 1463188996.34493899 redistribute (1865.30643s) started
T02 << 1463188997.27468491 redistribute (1866.23617s) stopped
T02 >> 1463188997.27486706 libvdwxc nonlocal (12629.22575s) started
T02 << 1463189015.89271092 libvdwxc nonlocal (12647.84360s) stopped
T02 >> 1463189015.89279604 redistribute (1866.23621s) started
T02 << 1463189017.56575799 redistribute (1867.90917s) stopped
T02 << 1463189017.56735110 van der Waals (18319.62313s) stopped
T02 << 1463189017.98723292 XC 3D grid (18933.21444s) stopped
T02 >> 1463189017.98728395 Poisson (3310.05254s) started
T02 << 1463189022.43076491 Poisson (3314.49602s) stopped
T02 >> 1463189022.43084693 Hartree integrate/restrict (260.09496s) started
T02 << 1463189022.47035098 Hartree integrate/restrict (260.13446s) stopped
T02 >> 1463189022.47042489 Hartree integrate/restrict (260.13451s) started
T02 << 1463189022.82702589 Hartree integrate/restrict (260.49111s) stopped
T02 >> 1463189022.82712412 Atomic (7634.58650s) started
T02 >> 1463189022.82998204 XC Correction (0.02560s) started
T02 << 1463189022.82999992 XC Correction (0.02562s) stopped
T02 << 1463189035.93703604 Atomic (7647.69641s) stopped
T02 >> 1463189035.93716407 Communicate (6857.07619s) started
T02 << 1463189051.45322895 Communicate (6872.59225s) stopped
T02 << 1463189051.45325303 Hamiltonian (37045.22779s) stopped
T02 >> 1463189051.45327401 LCAO eigensolver (58396.36225s) started
T02 >> 1463189051.45328593 Potential matrix (1211.81228s) started
T02 << 1463189052.88128710 Potential matrix (1213.24028s) stopped
T02 >> 1463189052.88135695 DistributedAtomicCorrection (677.20982s) started
T02 << 1463189053.66779399 DistributedAtomicCorrection (677.99626s) stopped
T02 >> 1463189053.66789603 Distribute overlap matrix (6237.82527s) started
T02 >> 1463189053.66791892 blocked summation (5196.18259s) started
T02 << 1463189061.76640892 blocked summation (5204.28108s) stopped
T02 >> 1463189061.77609491 Scalapack redistribute (1033.49016s) started
T02 << 1463189062.05568004 Scalapack redistribute (1033.76975s) stopped
T02 << 1463189062.05574393 Distribute overlap matrix (6246.21312s) stopped
T02 >> 1463189062.06037092 Blacs Orbital Layouts (47893.15803s) started
T02 >> 1463189062.06865597 General diagonalize (47638.46513s) started
T02 << 1463189121.22345805 General diagonalize (47697.61993s) stopped
T02 >> 1463189121.22351003 Redistribute coefs (4.21190s) started
T02 << 1463189121.22900295 Redistribute coefs (4.21739s) stopped
T02 >> 1463189121.22905111 Send coefs to domains (243.22167s) started
T02 << 1463189121.82020903 Send coefs to domains (243.81283s) stopped
T02 << 1463189121.82050490 Blacs Orbital Layouts (47952.91816s) stopped
T02 >> 1463189121.82055902 Calculate projections (2372.23288s) started
T02 << 1463189124.56890988 Calculate projections (2374.98123s) stopped
T02 << 1463189124.56934094 LCAO eigensolver (58469.47832s) stopped
T02 >> 1463189125.82812691 Density (12946.80016s) started
T02 >> 1463189125.82814407 Pseudo density (10694.39493s) started
T02 >> 1463189125.83044410 Calculate density matrix (9771.08341s) started
T02 << 1463189140.14368105 Calculate density matrix (9785.39665s) stopped
T02 >> 1463189140.14374804 Construct density (909.50433s) started
T02 << 1463189141.45805693 Construct density (910.81864s) stopped
T02 >> 1463189141.47263288 Symmetrize density (0.05621s) started
T02 << 1463189141.47270608 Symmetrize density (0.05628s) stopped
T02 << 1463189141.47465396 Pseudo density (10710.04144s) stopped
T02 >> 1463189141.47471905 Atomic density matrices (1971.77028s) started
T02 << 1463189144.44538212 Atomic density matrices (1974.74094s) stopped
T02 >> 1463189144.44544005 Multipole moments (9.81995s) started
T02 << 1463189144.46307302 Multipole moments (9.83759s) stopped
T02 >> 1463189144.46309805 Normalize (4.35912s) started
T02 << 1463189144.46893406 Normalize (4.36496s) stopped
T02 >> 1463189144.46901894 Mix (266.39677s) started
T02 << 1463189144.86531496 Mix (266.79306s) stopped
T02 << 1463189144.86540699 Density (12965.83744s) stopped
T02 >> 1463189144.86544299 Hamiltonian (37045.22780s) started
T02 >> 1463189144.86545992 vbar (16.53071s) started
T02 << 1463189144.89586997 vbar (16.56112s) stopped
T02 >> 1463189144.89599109 XC 3D grid (18933.21448s) started
T02 >> 1463189145.35462189 van der Waals (18319.62320s) started
T02 >> 1463189145.46045709 semilocal (3683.37143s) started
T02 << 1463189150.88958597 semilocal (3688.80056s) stopped
T02 >> 1463189150.95705891 redistribute (1867.90925s) started
T02 << 1463189151.91920400 redistribute (1868.87140s) stopped
T02 >> 1463189151.91938496 libvdwxc nonlocal (12647.84366s) started
T02 << 1463189170.79175305 libvdwxc nonlocal (12666.71602s) stopped
T02 >> 1463189170.79183412 redistribute (1868.87144s) started
T02 << 1463189172.41736007 redistribute (1870.49696s) stopped
T02 << 1463189172.41912603 van der Waals (18346.68770s) stopped
T02 << 1463189172.82715297 XC 3D grid (18961.14564s) stopped
T02 >> 1463189172.82720590 Poisson (3314.49608s) started
T02 << 1463189177.22295809 Poisson (3318.89184s) stopped
T02 >> 1463189177.22303009 Hartree integrate/restrict (260.49116s) started
T02 << 1463189177.26894212 Hartree integrate/restrict (260.53707s) stopped
T02 >> 1463189177.26903796 Hartree integrate/restrict (260.53714s) started
T02 << 1463189177.63827109 Hartree integrate/restrict (260.90637s) stopped
T02 >> 1463189177.63835907 Atomic (7647.69644s) started
T02 >> 1463189177.64210105 XC Correction (0.02564s) started
T02 << 1463189177.64213490 XC Correction (0.02567s) stopped
T02 << 1463189190.72131395 Atomic (7660.77939s) stopped
T02 >> 1463189190.72146893 Communicate (6872.59227s) started
T02 << 1463189206.42104197 Communicate (6888.29184s) stopped
T02 << 1463189206.42108607 Hamiltonian (37106.78344s) stopped
T02 >> 1463189206.42111397 LCAO eigensolver (58469.47834s) started
T02 >> 1463189206.42112803 Potential matrix (1213.24032s) started
T02 << 1463189207.83690310 Potential matrix (1214.65610s) stopped
T02 >> 1463189207.83699012 DistributedAtomicCorrection (677.99629s) started
T02 << 1463189208.65792608 DistributedAtomicCorrection (678.81723s) stopped
T02 >> 1463189208.65807796 Distribute overlap matrix (6246.21313s) started
T02 >> 1463189208.65810299 blocked summation (5204.28112s) started
T02 << 1463189216.84043002 blocked summation (5212.46344s) stopped
T02 >> 1463189216.84961605 Scalapack redistribute (1033.76978s) started
T02 << 1463189217.14178395 Scalapack redistribute (1034.06195s) stopped
T02 << 1463189217.14187002 Distribute overlap matrix (6254.69692s) stopped
T02 >> 1463189217.14603496 Blacs Orbital Layouts (47952.91818s) started
T02 >> 1463189217.15403509 General diagonalize (47697.61997s) started
T02 << 1463189273.36580110 General diagonalize (47753.83174s) stopped
T02 >> 1463189273.36585307 Redistribute coefs (4.21743s) started
T02 << 1463189273.37111592 Redistribute coefs (4.22270s) stopped
T02 >> 1463189273.37116289 Send coefs to domains (243.81288s) started
T02 << 1463189273.80272102 Send coefs to domains (244.24444s) stopped
T02 << 1463189273.80295992 Blacs Orbital Layouts (48009.57511s) stopped
T02 >> 1463189273.80301690 Calculate projections (2374.98130s) started
T02 << 1463189276.55217099 Calculate projections (2377.73045s) stopped
T02 << 1463189276.55253410 LCAO eigensolver (58539.60976s) stopped
T02 >> 1463189277.80805707 Density (12965.83746s) started
T02 >> 1463189277.80807400 Pseudo density (10710.04149s) started
T02 >> 1463189277.81012893 Calculate density matrix (9785.39669s) started
T02 << 1463189292.18209600 Calculate density matrix (9799.76866s) stopped
T02 >> 1463189292.18216300 Construct density (910.81870s) started
T02 << 1463189293.50308204 Construct density (912.13962s) stopped
T02 >> 1463189293.51762795 Symmetrize density (0.05630s) started
T02 << 1463189293.51769996 Symmetrize density (0.05637s) stopped
T02 << 1463189293.51968288 Pseudo density (10725.75310s) stopped
T02 >> 1463189293.51975107 Atomic density matrices (1974.74097s) started
T02 << 1463189296.34233689 Atomic density matrices (1977.56356s) stopped
T02 >> 1463189296.34239411 Multipole moments (9.83760s) started
T02 << 1463189296.36051607 Multipole moments (9.85573s) stopped
T02 >> 1463189296.36054206 Normalize (4.36502s) started
T02 << 1463189296.36637807 Normalize (4.37086s) stopped
T02 >> 1463189296.36645293 Mix (266.79315s) started
T02 << 1463189296.76081705 Mix (267.18752s) stopped
T02 << 1463189296.76087189 Density (12984.79027s) stopped
T02 >> 1463189296.76090097 Hamiltonian (37106.78346s) started
T02 >> 1463189296.76091599 vbar (16.56118s) started
T02 << 1463189296.78065801 vbar (16.58092s) stopped
T02 >> 1463189296.78078103 XC 3D grid (18961.14568s) started
T02 >> 1463189297.28975511 van der Waals (18346.68779s) started
T02 >> 1463189297.39594197 semilocal (3688.80063s) started
T02 << 1463189302.87284899 semilocal (3694.27754s) stopped
T02 >> 1463189302.94214296 redistribute (1870.49705s) started
T02 << 1463189303.83646798 redistribute (1871.39138s) stopped
T02 >> 1463189303.83664489 libvdwxc nonlocal (12666.71608s) started
T02 << 1463189322.45181990 libvdwxc nonlocal (12685.33125s) stopped
T02 >> 1463189322.45190597 redistribute (1871.39142s) started
T02 << 1463189324.08109808 redistribute (1873.02061s) stopped
T02 << 1463189324.08307910 van der Waals (18373.48111s) stopped
T02 << 1463189324.49206400 XC 3D grid (18988.85696s) stopped
T02 >> 1463189324.49212098 Poisson (3318.89189s) started
T02 << 1463189328.83350801 Poisson (3323.23328s) stopped
T02 >> 1463189328.83362103 Hartree integrate/restrict (260.90641s) started
T02 << 1463189328.87463903 Hartree integrate/restrict (260.94743s) stopped
T02 >> 1463189328.87474895 Hartree integrate/restrict (260.94750s) started
T02 << 1463189329.20760608 Hartree integrate/restrict (261.28036s) stopped
T02 >> 1463189329.20769596 Atomic (7660.77942s) started
T02 >> 1463189329.21143603 XC Correction (0.02569s) started
T02 << 1463189329.21146607 XC Correction (0.02572s) stopped
T02 << 1463189342.06279993 Atomic (7673.63452s) stopped
T02 >> 1463189342.06295490 Communicate (6888.29187s) started
T02 << 1463189357.78221393 Communicate (6904.01113s) stopped
T02 << 1463189357.78225803 Hamiltonian (37167.80481s) stopped
T02 >> 1463189357.78228498 LCAO eigensolver (58539.60978s) started
T02 >> 1463189357.78229904 Potential matrix (1214.65615s) started
T02 << 1463189359.20469594 Potential matrix (1216.07854s) stopped
T02 >> 1463189359.20479703 DistributedAtomicCorrection (678.81728s) started
T02 << 1463189360.01511192 DistributedAtomicCorrection (679.62759s) stopped
T02 >> 1463189360.01525998 Distribute overlap matrix (6254.69694s) started
T02 >> 1463189360.01528597 blocked summation (5212.46348s) started
T02 << 1463189368.07712698 blocked summation (5220.52532s) stopped
T02 >> 1463189368.08710289 Scalapack redistribute (1034.06199s) started
T02 << 1463189368.38398910 Scalapack redistribute (1034.35887s) stopped
T02 << 1463189368.38410711 Distribute overlap matrix (6263.06578s) stopped
T02 >> 1463189368.38811398 Blacs Orbital Layouts (48009.57513s) started
T02 >> 1463189368.39584398 General diagonalize (47753.83178s) started
T02 << 1463189424.81071091 General diagonalize (47810.24665s) stopped
T02 >> 1463189424.81075597 Redistribute coefs (4.22273s) started
T02 << 1463189424.81583500 Redistribute coefs (4.22781s) stopped
T02 >> 1463189424.81587505 Send coefs to domains (244.24449s) started
T02 << 1463189425.37270188 Send coefs to domains (244.80132s) stopped
T02 << 1463189425.37299800 Blacs Orbital Layouts (48066.56001s) stopped
T02 >> 1463189425.37304592 Calculate projections (2377.73051s) started
T02 << 1463189428.14097190 Calculate projections (2380.49843s) stopped
T02 << 1463189428.14133811 LCAO eigensolver (58609.96883s) stopped
T02 << 1463189429.38100410 SCF-cycle (109792.14048s) stopped
T02 >> 1463189433.82530808 Force calculation (14301.86190s) started
T02 >> 1463189433.82534194 LCAO forces (11512.86451s) started
T02 >> 1463189433.82567811 Initial (0.00373s) started
T02 << 1463189433.82568908 Initial (0.00374s) stopped
T02 >> 1463189433.83318400 Get density matrix (6130.28521s) started
T02 << 1463189443.02587605 Get density matrix (6139.47790s) stopped
T02 >> 1463189443.02591896 Potential (1590.04430s) started
T02 << 1463189452.59165502 Potential (1599.61004s) stopped
T02 >> 1463189452.59171796 Get density matrix (6139.47794s) started
T02 << 1463189480.69100595 Get density matrix (6167.57722s) stopped
T02 >> 1463189480.69106388 Prepare TCI loop (477.55524s) started
T02 >> 1463189480.69150805 Get neighbors (360.33530s) started
T02 << 1463189482.76795506 Get neighbors (362.41175s) stopped
T02 >> 1463189482.76837611 broadcast dH (117.02568s) started
T02 << 1463189484.06358504 broadcast dH (118.32089s) stopped
T02 << 1463189484.06363201 Prepare TCI loop (480.92781s) stopped
T02 >> 1463189484.06365204 Not so complicated loop (1062.98059s) started
T02 << 1463189490.47566605 Not so complicated loop (1069.39261s) stopped
T02 >> 1463189490.60252500 Complicated loop (2226.21807s) started
T02 << 1463189504.10492992 Complicated loop (2239.72048s) stopped
T02 >> 1463189504.12106109 Wait for sum (0.01803s) started
T02 << 1463189504.12116098 Wait for sum (0.01813s) stopped
T02 << 1463189504.12117600 LCAO forces (11583.16034s) stopped
T02 << 1463189521.65537500 Force calculation (14389.69197s) stopped
T02 >> 1463189521.67401409 Initialization (25081.34302s) started
T02 << 1463189521.67422390 Initialization (25081.34323s) stopped
T02 >> 1463189521.67446589 Initialization (25081.34325s) started
T02 << 1463189521.67460608 Initialization (25081.34339s) stopped
T02 >> 1463189521.67474294 Initialization (25081.34340s) started
T02 << 1463189521.67487907 Initialization (25081.34354s) stopped
T02 >> 1463189542.12825108 Initialization (25081.34356s) started
T02 >> 1463189542.15260696 Basic WFS set positions (25.54697s) started
T02 >> 1463189542.15263605 Redistribute (0.05977s) started
T02 << 1463189542.15277195 Redistribute (0.05990s) stopped
T02 << 1463189542.33524704 Basic WFS set positions (25.72961s) stopped
T02 >> 1463189542.33529806 Basis functions set positions (384.88578s) started
T02 << 1463189544.86841702 Basis functions set positions (387.41890s) stopped
T02 >> 1463189544.87353206 TCI: Calculate S, T, P (3636.89343s) started
T02 << 1463189568.24884796 TCI: Calculate S, T, P (3660.26875s) stopped
T02 >> 1463189568.24896407 blocked summation (7555.28218s) started
T02 << 1463189628.91821003 blocked summation (7615.95143s) stopped
T02 >> 1463189628.92742705 Scalapack redistribute (837.57503s) started
T02 << 1463189631.33313608 Scalapack redistribute (839.98074s) stopped
T02 >> 1463189631.33404112 blocked summation (7615.95146s) started
T02 << 1463189632.30784702 blocked summation (7616.92527s) stopped
T02 >> 1463189632.31721807 Scalapack redistribute (839.98080s) started
T02 << 1463189632.68847704 Scalapack redistribute (840.35206s) stopped
T02 >> 1463189632.69076610 Redistribute (0.24787s) started
T02 << 1463189632.69154692 Redistribute (0.24865s) stopped
T02 >> 1463189634.71173906 Redistribute (0.24867s) started
T02 << 1463189634.71235991 Redistribute (0.24929s) stopped
T02 >> 1463189634.72613406 LCAO WFS Initialize (12304.65115s) started
T02 >> 1463189634.72621107 Density initialize from wavefunctions (2382.78388s) started
T02 >> 1463189634.73263788 Calculate density matrix (1634.41391s) started
T02 << 1463189644.61135602 Calculate density matrix (1644.29263s) stopped
T02 >> 1463189644.61141491 Construct density (218.57692s) started
T02 << 1463189645.92841101 Construct density (219.89392s) stopped
T02 >> 1463189645.94277906 Symmetrize density (0.01334s) started
T02 << 1463189645.94283390 Symmetrize density (0.01339s) stopped
T02 << 1463189649.24388599 Density initialize from wavefunctions (2397.30155s) stopped
T02 >> 1463189649.24430704 Hamiltonian (9920.82995s) started
T02 >> 1463189649.24432611 vbar (3.99307s) started
T02 << 1463189649.26314211 vbar (4.01189s) stopped
T02 >> 1463189649.26324511 XC 3D grid (4583.61299s) started
T02 >> 1463189649.77699494 van der Waals (4434.73848s) started
T02 >> 1463189649.88220191 semilocal (900.20695s) started
T02 << 1463189655.37003589 semilocal (905.69478s) stopped
T02 >> 1463189655.43875408 redistribute (440.83482s) started
T02 << 1463189656.33168101 redistribute (441.72775s) stopped
T02 >> 1463189656.33180404 libvdwxc nonlocal (3064.54515s) started
T02 << 1463189674.53830600 libvdwxc nonlocal (3082.75165s) stopped
T02 >> 1463189674.53835702 redistribute (441.72778s) started
T02 << 1463189676.28043199 redistribute (443.46986s) stopped
T02 << 1463189676.28176594 van der Waals (4461.24325s) stopped
T02 << 1463189676.69780302 XC 3D grid (4611.04754s) stopped
T02 >> 1463189676.69784307 Poisson (1646.50156s) started
T02 << 1463189686.39869308 Poisson (1656.20241s) stopped
T02 >> 1463189686.39877605 Hartree integrate/restrict (63.38731s) started
T02 << 1463189686.44283891 Hartree integrate/restrict (63.43137s) stopped
T02 >> 1463189686.44288993 Hartree integrate/restrict (63.43141s) started
T02 << 1463189686.78544593 Hartree integrate/restrict (63.77396s) stopped
T02 >> 1463189686.78553391 Atomic (1926.60140s) started
T02 >> 1463189686.79043889 XC Correction (0.00652s) started
T02 << 1463189686.79047108 XC Correction (0.00655s) stopped
T02 << 1463189700.14943790 Atomic (1939.96531s) stopped
T02 >> 1463189700.14970803 Communicate (1696.64572s) started
T02 << 1463189716.14348698 Communicate (1712.63950s) stopped
T02 << 1463189716.14353395 Hamiltonian (9987.72917s) stopped
T02 << 1463189716.14354992 LCAO WFS Initialize (12386.06857s) stopped
T02 << 1463189716.15695405 Initialization (25255.37226s) stopped
T02 >> 1463189716.18723989 SCF-cycle (109792.14050s) started
T02 >> 1463189716.18730402 LCAO eigensolver (58609.96885s) started
T02 >> 1463189716.18731904 Potential matrix (1216.07860s) started
T02 << 1463189717.59781504 Potential matrix (1217.48910s) stopped
T02 >> 1463189717.59790492 DistributedAtomicCorrection (679.62763s) started
T02 << 1463189718.45577312 DistributedAtomicCorrection (680.48550s) stopped
T02 >> 1463189718.45591998 Distribute overlap matrix (6263.06580s) started
T02 >> 1463189718.45594597 blocked summation (5220.52536s) started
T02 << 1463189726.31856608 blocked summation (5228.38798s) stopped
T02 >> 1463189726.32901096 Scalapack redistribute (1034.35894s) started
T02 << 1463189726.61896491 Scalapack redistribute (1034.64890s) stopped
T02 << 1463189726.61907196 Distribute overlap matrix (6271.22895s) stopped
T02 >> 1463189726.62348294 Blacs Orbital Layouts (48066.56003s) started
T02 >> 1463189726.63182092 General diagonalize (47810.24669s) started
T02 << 1463189785.49819112 General diagonalize (47869.11306s) stopped
T02 >> 1463189785.49824500 Redistribute coefs (4.22784s) started
T02 << 1463189785.50342393 Redistribute coefs (4.23302s) stopped
T02 >> 1463189785.50347805 Send coefs to domains (244.80136s) started
T02 << 1463189785.90043092 Send coefs to domains (245.19831s) stopped
T02 << 1463189785.90082097 Blacs Orbital Layouts (48125.83737s) stopped
T02 >> 1463189785.90085602 Calculate projections (2380.49848s) started
T02 << 1463189788.65938711 Calculate projections (2383.25701s) stopped
T02 << 1463189788.65976095 LCAO eigensolver (58682.44130s) stopped
T02 >> 1463189789.85488510 Density (12984.79029s) started
T02 >> 1463189789.85490203 Pseudo density (10725.75315s) started
T02 >> 1463189789.85741901 Calculate density matrix (9799.76870s) started
T02 << 1463189804.72859311 Calculate density matrix (9814.63988s) stopped
T02 >> 1463189804.72866988 Construct density (912.13968s) started
T02 << 1463189806.04203105 Construct density (913.45304s) stopped
T02 >> 1463189806.05835390 Symmetrize density (0.05639s) started
T02 << 1463189806.05842090 Symmetrize density (0.05646s) stopped
T02 << 1463189806.06068897 Pseudo density (10741.95894s) stopped
T02 >> 1463189806.06075692 Atomic density matrices (1977.56359s) started
T02 << 1463189808.91660690 Atomic density matrices (1980.41944s) stopped
T02 >> 1463189808.91666794 Multipole moments (9.85574s) started
T02 << 1463189808.93454695 Multipole moments (9.87362s) stopped
T02 >> 1463189808.93457198 Normalize (4.37091s) started
T02 << 1463189808.94077706 Normalize (4.37711s) stopped
T02 >> 1463189808.94082594 Mix (267.18757s) started
T02 << 1463189809.30065894 Mix (267.54740s) stopped
T02 << 1463189809.30072308 Density (13004.23612s) stopped
T02 >> 1463189809.30075192 Hamiltonian (37167.80482s) started
T02 >> 1463189809.30076694 vbar (16.58100s) started
T02 << 1463189809.33460212 vbar (16.61483s) stopped
T02 >> 1463189809.33470893 XC 3D grid (18988.85701s) started
T02 >> 1463189809.78364396 van der Waals (18373.48121s) started
T02 >> 1463189809.89196610 semilocal (3694.27763s) started
T02 << 1463189815.34680295 semilocal (3699.73246s) stopped
T02 >> 1463189815.41509008 redistribute (1873.02070s) started
T02 << 1463189816.32893205 redistribute (1873.93454s) stopped
T02 >> 1463189816.32911611 libvdwxc nonlocal (12685.33132s) started
T02 << 1463189834.79947400 libvdwxc nonlocal (12703.80167s) stopped
T02 >> 1463189834.79955196 redistribute (1873.93458s) started
T02 << 1463189836.36312699 redistribute (1875.49815s) stopped
T02 << 1463189836.36533594 van der Waals (18400.06290s) stopped
T02 << 1463189836.77300096 XC 3D grid (19016.29530s) stopped
T02 >> 1463189836.77305198 Poisson (3323.23336s) started
T02 << 1463189841.15376306 Poisson (3327.61407s) stopped
T02 >> 1463189841.15383792 Hartree integrate/restrict (261.28039s) started
T02 << 1463189841.19453406 Hartree integrate/restrict (261.32109s) stopped
T02 >> 1463189841.19465399 Hartree integrate/restrict (261.32118s) started
T02 << 1463189841.52522898 Hartree integrate/restrict (261.65176s) stopped
T02 >> 1463189841.52531695 Atomic (7673.63455s) started
T02 >> 1463189841.52901793 XC Correction (0.02573s) started
T02 << 1463189841.52904606 XC Correction (0.02576s) stopped
T02 << 1463189854.91515398 Atomic (7687.02439s) stopped
T02 >> 1463189854.91532493 Communicate (6904.01116s) started
T02 << 1463189870.86539793 Communicate (6919.96123s) stopped
T02 << 1463189870.86542296 Hamiltonian (37229.36950s) stopped
T02 >> 1463189870.86544490 LCAO eigensolver (58682.44132s) started
T02 >> 1463189870.86545801 Potential matrix (1217.48915s) started
T02 << 1463189872.28426504 Potential matrix (1218.90796s) stopped
T02 >> 1463189872.28435302 DistributedAtomicCorrection (680.48555s) started
T02 << 1463189873.11932802 DistributedAtomicCorrection (681.32052s) stopped
T02 >> 1463189873.11946797 Distribute overlap matrix (6271.22896s) started
T02 >> 1463189873.11949301 blocked summation (5228.38802s) started
T02 << 1463189880.95526409 blocked summation (5236.22379s) stopped
T02 >> 1463189880.96403003 Scalapack redistribute (1034.64896s) started
T02 << 1463189881.25498509 Scalapack redistribute (1034.93991s) stopped
T02 << 1463189881.25508904 Distribute overlap matrix (6279.36458s) stopped
T02 >> 1463189881.25951195 Blacs Orbital Layouts (48125.83739s) started
T02 >> 1463189881.26789093 General diagonalize (47869.11310s) started
T02 << 1463189936.62177396 General diagonalize (47924.46698s) stopped
T02 >> 1463189936.62182689 Redistribute coefs (4.23306s) started
T02 << 1463189936.62716794 Redistribute coefs (4.23841s) stopped
T02 >> 1463189936.62721705 Send coefs to domains (245.19836s) started
T02 << 1463189936.95639801 Send coefs to domains (245.52754s) stopped
T02 << 1463189936.95676208 Blacs Orbital Layouts (48181.53464s) stopped
T02 >> 1463189936.95680404 Calculate projections (2383.25707s) started
T02 << 1463189939.71581006 Calculate projections (2386.01608s) stopped
T02 << 1463189939.71601892 LCAO eigensolver (58751.29190s) stopped
T02 >> 1463189940.94571495 Density (13004.23614s) started
T02 >> 1463189940.94573212 Pseudo density (10741.95899s) started
T02 >> 1463189940.94808292 Calculate density matrix (9814.63993s) started
T02 << 1463189955.22439408 Calculate density matrix (9828.91624s) stopped
T02 >> 1463189955.22446203 Construct density (913.45310s) started
T02 << 1463189956.54542589 Construct density (914.77406s) stopped
T02 >> 1463189956.56157398 Symmetrize density (0.05648s) started
T02 << 1463189956.56164694 Symmetrize density (0.05655s) stopped
T02 << 1463189956.56393003 Pseudo density (10757.57719s) stopped
T02 >> 1463189956.56399798 Atomic density matrices (1980.41947s) started
T02 << 1463189959.45370507 Atomic density matrices (1983.30917s) stopped
T02 >> 1463189959.45376110 Multipole moments (9.87364s) started
T02 << 1463189959.47159791 Multipole moments (9.89148s) stopped
T02 >> 1463189959.47162294 Normalize (4.37715s) started
T02 << 1463189959.47780204 Normalize (4.38333s) stopped
T02 >> 1463189959.47784805 Mix (267.54747s) started
T02 << 1463189959.85620999 Mix (267.92583s) stopped
T02 << 1463189959.85626602 Density (13023.14669s) stopped
T02 >> 1463189959.85629511 Hamiltonian (37229.36951s) started
T02 >> 1463189959.85631108 vbar (16.61489s) started
T02 << 1463189959.87530708 vbar (16.63389s) stopped
T02 >> 1463189959.87541795 XC 3D grid (19016.29534s) started
T02 >> 1463189960.36017203 van der Waals (18400.06301s) started
T02 >> 1463189960.46510506 semilocal (3699.73252s) started
T02 << 1463189965.89851689 semilocal (3705.16593s) stopped
T02 >> 1463189965.96739006 redistribute (1875.49822s) started
T02 << 1463189966.90324402 redistribute (1876.43408s) stopped
T02 >> 1463189966.90337706 libvdwxc nonlocal (12703.80173s) started
T02 << 1463189985.39650512 libvdwxc nonlocal (12722.29486s) stopped
T02 >> 1463189985.39656091 redistribute (1876.43411s) started
T02 << 1463189987.23189998 redistribute (1878.26945s) stopped
T02 << 1463189987.23302603 van der Waals (18426.93586s) stopped
T02 << 1463189987.65584898 XC 3D grid (19044.07577s) stopped
T02 >> 1463189987.65589309 Poisson (3327.61413s) started
T02 << 1463189992.07942796 Poisson (3332.03767s) stopped
T02 >> 1463189992.07952189 Hartree integrate/restrict (261.65180s) started
T02 << 1463189992.11691809 Hartree integrate/restrict (261.68919s) stopped
T02 >> 1463189992.11698890 Hartree integrate/restrict (261.68924s) started
T02 << 1463189992.48086309 Hartree integrate/restrict (262.05311s) stopped
T02 >> 1463189992.48096895 Atomic (7687.02441s) started
T02 >> 1463189992.48427296 XC Correction (0.02577s) started
T02 << 1463189992.48428798 XC Correction (0.02578s) stopped
T02 << 1463190005.83146095 Atomic (7700.37490s) stopped
T02 >> 1463190005.83160901 Communicate (6919.96125s) started
T02 << 1463190021.88163590 Communicate (6936.01127s) stopped
T02 << 1463190021.88167500 Hamiltonian (37291.39489s) stopped
T02 >> 1463190021.88170099 LCAO eigensolver (58751.29192s) started
T02 >> 1463190021.88171506 Potential matrix (1218.90801s) started
T02 << 1463190023.30714607 Potential matrix (1220.33344s) stopped
T02 >> 1463190023.30723310 DistributedAtomicCorrection (681.32056s) started
T02 << 1463190024.17090893 DistributedAtomicCorrection (682.18424s) stopped
T02 >> 1463190024.17105699 Distribute overlap matrix (6279.36460s) started
T02 >> 1463190024.17108297 blocked summation (5236.22383s) started
T02 << 1463190032.06339598 blocked summation (5244.11614s) stopped
T02 >> 1463190032.07277012 Scalapack redistribute (1034.93997s) started
T02 << 1463190032.36233711 Scalapack redistribute (1035.22954s) stopped
T02 << 1463190032.36244702 Distribute overlap matrix (6287.55599s) stopped
T02 >> 1463190032.36672306 Blacs Orbital Layouts (48181.53466s) started
T02 >> 1463190032.37516999 General diagonalize (47924.46703s) started
T02 << 1463190087.78161001 General diagonalize (47979.87347s) stopped
T02 >> 1463190087.78166604 Redistribute coefs (4.23844s) started
T02 << 1463190087.78697395 Redistribute coefs (4.24375s) stopped
T02 >> 1463190087.78704190 Send coefs to domains (245.52759s) started
T02 << 1463190088.11534905 Send coefs to domains (245.85590s) stopped
T02 << 1463190088.11574793 Blacs Orbital Layouts (48237.28369s) stopped
T02 >> 1463190088.11579800 Calculate projections (2386.01614s) started
T02 << 1463190090.87663507 Calculate projections (2388.77698s) stopped
T02 << 1463190090.87685108 LCAO eigensolver (58820.28707s) stopped
T02 >> 1463190092.11401796 Density (13023.14670s) started
T02 >> 1463190092.11403489 Pseudo density (10757.57724s) started
T02 >> 1463190092.11641192 Calculate density matrix (9828.91629s) started
T02 << 1463190106.41396499 Calculate density matrix (9843.21384s) stopped
T02 >> 1463190106.41404104 Construct density (914.77413s) started
T02 << 1463190107.73446012 Construct density (916.09455s) stopped
T02 >> 1463190107.75088000 Symmetrize density (0.05657s) started
T02 << 1463190107.75095201 Symmetrize density (0.05664s) stopped
T02 << 1463190107.75324106 Pseudo density (10773.21645s) stopped
T02 >> 1463190107.75330806 Atomic density matrices (1983.30920s) started
T02 << 1463190110.61347699 Atomic density matrices (1986.16937s) stopped
T02 >> 1463190110.61353302 Multipole moments (9.89149s) started
T02 << 1463190110.63116789 Multipole moments (9.90913s) stopped
T02 >> 1463190110.63119197 Normalize (4.38336s) started
T02 << 1463190110.63764811 Normalize (4.38981s) stopped
T02 >> 1463190110.63769507 Mix (267.92588s) started
T02 << 1463190111.02558994 Mix (268.31378s) stopped
T02 << 1463190111.02563000 Density (13042.05831s) stopped
T02 >> 1463190111.02565503 Hamiltonian (37291.39490s) started
T02 >> 1463190111.02566910 vbar (16.63395s) started
T02 << 1463190111.04812407 vbar (16.65640s) stopped
T02 >> 1463190111.04821396 XC 3D grid (19044.07580s) started
T02 >> 1463190111.51733804 van der Waals (18426.93590s) started
T02 >> 1463190111.62094402 semilocal (3705.16604s) started
T02 << 1463190117.09541106 semilocal (3710.64051s) stopped
T02 >> 1463190117.16317010 redistribute (1878.26948s) started
T02 << 1463190118.08931303 redistribute (1879.19563s) stopped
T02 >> 1463190118.08945990 libvdwxc nonlocal (12722.29489s) started
T02 << 1463190136.49747491 libvdwxc nonlocal (12740.70291s) stopped
T02 >> 1463190136.49755311 redistribute (1879.19567s) started
T02 << 1463190138.48840094 redistribute (1881.18652s) stopped
T02 << 1463190138.48977304 van der Waals (18453.90834s) stopped
T02 << 1463190138.91119194 XC 3D grid (19071.93878s) stopped
T02 >> 1463190138.91123199 Poisson (3332.03774s) started
T02 << 1463190143.30606508 Poisson (3336.43257s) stopped
T02 >> 1463190143.30616498 Hartree integrate/restrict (262.05317s) started
T02 << 1463190143.34263492 Hartree integrate/restrict (262.08964s) stopped
T02 >> 1463190143.34269404 Hartree integrate/restrict (262.08967s) started
T02 << 1463190143.69948196 Hartree integrate/restrict (262.44646s) stopped
T02 >> 1463190143.69956303 Atomic (7700.37493s) started
T02 >> 1463190143.70253992 XC Correction (0.02579s) started
T02 << 1463190143.70255899 XC Correction (0.02581s) stopped
T02 << 1463190157.01227498 Atomic (7713.68764s) stopped
T02 >> 1463190157.01240611 Communicate (6936.01130s) started
T02 << 1463190173.22750998 Communicate (6952.22640s) stopped
T02 << 1463190173.22754788 Hamiltonian (37353.59679s) stopped
T02 >> 1463190173.22757292 LCAO eigensolver (58820.28709s) started
T02 >> 1463190173.22758508 Potential matrix (1220.33349s) started
T02 << 1463190174.65377307 Potential matrix (1221.75968s) stopped
T02 >> 1463190174.65384412 DistributedAtomicCorrection (682.18428s) started
T02 << 1463190175.49733090 DistributedAtomicCorrection (683.02777s) stopped
T02 >> 1463190175.49744391 Distribute overlap matrix (6287.55600s) started
T02 >> 1463190175.49746799 blocked summation (5244.11618s) started
T02 << 1463190183.52566910 blocked summation (5252.14439s) stopped
T02 >> 1463190183.53474307 Scalapack redistribute (1035.22960s) started
T02 << 1463190183.81489992 Scalapack redistribute (1035.50976s) stopped
T02 << 1463190183.81497192 Distribute overlap matrix (6295.87353s) stopped
T02 >> 1463190183.81919503 Blacs Orbital Layouts (48237.28371s) started
T02 >> 1463190183.82744288 General diagonalize (47979.87351s) started
T02 << 1463190241.77071810 General diagonalize (48037.81679s) stopped
T02 >> 1463190241.77077007 Redistribute coefs (4.24381s) started
T02 << 1463190241.77637196 Redistribute coefs (4.24941s) stopped
T02 >> 1463190241.77642798 Send coefs to domains (245.85594s) started
T02 << 1463190241.90462303 Send coefs to domains (245.98414s) stopped
T02 << 1463190241.90515494 Blacs Orbital Layouts (48295.36967s) stopped
T02 >> 1463190241.90520501 Calculate projections (2388.77704s) started
T02 << 1463190244.66602612 Calculate projections (2391.53786s) stopped
T02 << 1463190244.66625595 LCAO eigensolver (58891.72577s) stopped
T02 >> 1463190245.89173007 Density (13042.05833s) started
T02 >> 1463190245.89174604 Pseudo density (10773.21650s) started
T02 >> 1463190245.89467812 Calculate density matrix (9843.21389s) started
T02 << 1463190260.27110696 Calculate density matrix (9857.59032s) stopped
T02 >> 1463190260.27118111 Construct density (916.09460s) started
T02 << 1463190261.58389902 Construct density (917.40732s) stopped
T02 >> 1463190261.60013008 Symmetrize density (0.05666s) started
T02 << 1463190261.60019994 Symmetrize density (0.05673s) stopped
T02 << 1463190261.60247111 Pseudo density (10788.92723s) stopped
T02 >> 1463190261.60253811 Atomic density matrices (1986.16940s) started
T02 << 1463190264.55166602 Atomic density matrices (1989.11853s) stopped
T02 >> 1463190264.55172300 Multipole moments (9.90915s) started
T02 << 1463190264.56928110 Multipole moments (9.92670s) stopped
T02 >> 1463190264.56930494 Normalize (4.38985s) started
T02 << 1463190264.57578492 Normalize (4.39633s) stopped
T02 >> 1463190264.57583404 Mix (268.31381s) started
T02 << 1463190264.98471594 Mix (268.72270s) stopped
T02 << 1463190264.98475194 Density (13061.15135s) stopped
T02 >> 1463190264.98478007 Hamiltonian (37353.59681s) started
T02 >> 1463190264.98479700 vbar (16.65645s) started
T02 << 1463190265.01610494 vbar (16.68776s) stopped
T02 >> 1463190265.01628208 XC 3D grid (19071.93881s) started
T02 >> 1463190265.46848607 van der Waals (18453.90839s) started
T02 >> 1463190265.57672596 semilocal (3710.64056s) started
T02 << 1463190270.96111202 semilocal (3716.02495s) stopped
T02 >> 1463190271.02925992 redistribute (1881.18659s) started
T02 << 1463190272.01019502 redistribute (1882.16753s) stopped
T02 >> 1463190272.01038003 libvdwxc nonlocal (12740.70296s) started
T02 << 1463190290.52390790 libvdwxc nonlocal (12759.21649s) stopped
T02 >> 1463190290.52399611 redistribute (1882.16757s) started
T02 << 1463190292.91851711 redistribute (1884.56209s) stopped
T02 << 1463190292.91993809 van der Waals (18481.35984s) stopped
T02 << 1463190293.33869910 XC 3D grid (19100.26123s) stopped
T02 >> 1463190293.33874989 Poisson (3336.43264s) started
T02 << 1463190297.71782398 Poisson (3340.81171s) stopped
T02 >> 1463190297.71795201 Hartree integrate/restrict (262.44650s) started
T02 << 1463190297.75712204 Hartree integrate/restrict (262.48567s) stopped
T02 >> 1463190297.75717306 Hartree integrate/restrict (262.48570s) started
T02 << 1463190298.11945009 Hartree integrate/restrict (262.84798s) stopped
T02 >> 1463190298.11955500 Atomic (7713.68767s) started
T02 >> 1463190298.12312007 XC Correction (0.02583s) started
T02 << 1463190298.12314892 XC Correction (0.02586s) stopped
T02 << 1463190311.11010003 Atomic (7726.67821s) stopped
T02 >> 1463190311.11024690 Communicate (6952.22643s) started
T02 << 1463190327.65657997 Communicate (6968.77276s) stopped
T02 << 1463190327.65661097 Hamiltonian (37416.26864s) stopped
T02 >> 1463190327.65663791 LCAO eigensolver (58891.72579s) started
T02 >> 1463190327.65665197 Potential matrix (1221.75972s) started
T02 << 1463190329.06627607 Potential matrix (1223.16934s) stopped
T02 >> 1463190329.06636190 DistributedAtomicCorrection (683.02781s) started
T02 << 1463190329.91831899 DistributedAtomicCorrection (683.87976s) stopped
T02 >> 1463190329.91846490 Distribute overlap matrix (6295.87354s) started
T02 >> 1463190329.91849208 blocked summation (5252.14442s) started
T02 << 1463190337.79625893 blocked summation (5260.02219s) stopped
T02 >> 1463190337.80604410 Scalapack redistribute (1035.50980s) started
T02 << 1463190338.09542108 Scalapack redistribute (1035.79918s) stopped
T02 << 1463190338.09552908 Distribute overlap matrix (6304.05061s) stopped
T02 >> 1463190338.09988093 Blacs Orbital Layouts (48295.36969s) started
T02 >> 1463190338.10834193 General diagonalize (48037.81683s) started
T02 << 1463190396.09593797 General diagonalize (48095.80443s) stopped
T02 >> 1463190396.09598207 Redistribute coefs (4.24945s) started
T02 << 1463190396.10151005 Redistribute coefs (4.25498s) stopped
T02 >> 1463190396.10155106 Send coefs to domains (245.98419s) started
T02 << 1463190396.25205803 Send coefs to domains (246.13470s) stopped
T02 << 1463190396.25253010 Blacs Orbital Layouts (48353.52234s) stopped
T02 >> 1463190396.25256896 Calculate projections (2391.53792s) started
T02 << 1463190399.01687193 Calculate projections (2394.30222s) stopped
T02 << 1463190399.01727605 LCAO eigensolver (58963.08643s) stopped
T02 << 1463190400.24067593 SCF-cycle (110476.19393s) stopped
T02 >> 1463190404.69415212 Force calculation (14389.69200s) started
T02 >> 1463190404.69418502 LCAO forces (11583.16035s) started
T02 >> 1463190404.69451904 Initial (0.00375s) started
T02 << 1463190404.69453001 Initial (0.00376s) stopped
T02 >> 1463190404.70200706 Get density matrix (6167.57726s) started
T02 << 1463190414.85567188 Get density matrix (6177.73092s) stopped
T02 >> 1463190414.85574102 Potential (1599.61008s) started
T02 << 1463190424.37882710 Potential (1609.13317s) stopped
T02 >> 1463190424.37888789 Get density matrix (6177.73098s) started
T02 << 1463190452.42941499 Get density matrix (6205.78151s) stopped
T02 >> 1463190452.42950201 Prepare TCI loop (480.92782s) started
T02 >> 1463190452.43005490 Get neighbors (362.41179s) started
T02 << 1463190454.56581092 Get neighbors (364.54755s) stopped
T02 >> 1463190454.56684995 broadcast dH (118.32091s) started
T02 << 1463190455.76082802 broadcast dH (119.51489s) stopped
T02 << 1463190455.76090097 Prepare TCI loop (484.25922s) stopped
T02 >> 1463190455.76092100 Not so complicated loop (1069.39264s) started
T02 << 1463190462.10825205 Not so complicated loop (1075.73997s) stopped
T02 >> 1463190462.23699093 Complicated loop (2239.72051s) started
T02 << 1463190475.73503089 Complicated loop (2253.21855s) stopped
T02 >> 1463190475.75166512 Wait for sum (0.01814s) started
T02 << 1463190475.75175905 Wait for sum (0.01824s) stopped
T02 << 1463190475.75177503 LCAO forces (11654.21794s) stopped
T02 << 1463190493.33746600 Force calculation (14478.33531s) stopped
T02 >> 1463190493.35627699 Initialization (25255.37228s) started
T02 << 1463190493.35646105 Initialization (25255.37247s) stopped
T02 >> 1463190493.35671496 Initialization (25255.37248s) started
T02 << 1463190493.35685110 Initialization (25255.37262s) stopped
T02 >> 1463190493.35698199 Initialization (25255.37264s) started
T02 << 1463190493.35711503 Initialization (25255.37277s) stopped
T02 >> 1463190513.67928791 Initialization (25255.37279s) started
T02 >> 1463190513.77355909 Basic WFS set positions (25.72964s) started
T02 >> 1463190513.77358294 Redistribute (0.05992s) started
T02 << 1463190513.77372599 Redistribute (0.06006s) stopped
T02 << 1463190513.96691799 Basic WFS set positions (25.92300s) stopped
T02 >> 1463190513.96697402 Basis functions set positions (387.41893s) started
T02 << 1463190516.51318192 Basis functions set positions (389.96513s) stopped
T02 >> 1463190516.51672792 TCI: Calculate S, T, P (3660.26878s) started
T02 << 1463190540.85931396 TCI: Calculate S, T, P (3684.61137s) stopped
T02 >> 1463190540.85942292 blocked summation (7616.92530s) started
T02 << 1463190601.33602190 blocked summation (7677.40190s) stopped
T02 >> 1463190601.34516406 Scalapack redistribute (840.35211s) started
T02 << 1463190603.37500596 Scalapack redistribute (842.38195s) stopped
T02 >> 1463190603.37603498 blocked summation (7677.40194s) started
T02 << 1463190604.28470612 blocked summation (7678.31061s) stopped
T02 >> 1463190604.29420710 Scalapack redistribute (842.38201s) started
T02 << 1463190604.60637093 Scalapack redistribute (842.69417s) stopped
T02 >> 1463190604.60849905 Redistribute (0.24931s) started
T02 << 1463190604.60927606 Redistribute (0.25008s) stopped
T02 >> 1463190606.57840896 Redistribute (0.25010s) started
T02 << 1463190606.57905102 Redistribute (0.25074s) stopped
T02 >> 1463190606.59250402 LCAO WFS Initialize (12386.06859s) started
T02 >> 1463190606.59257889 Density initialize from wavefunctions (2397.30160s) started
T02 >> 1463190606.59834194 Calculate density matrix (1644.29267s) started
T02 << 1463190616.45087695 Calculate density matrix (1654.14520s) stopped
T02 >> 1463190616.45095396 Construct density (219.89397s) started
T02 << 1463190617.76475191 Construct density (221.20776s) stopped
T02 >> 1463190617.77866507 Symmetrize density (0.01341s) started
T02 << 1463190617.77871990 Symmetrize density (0.01347s) stopped
T02 << 1463190620.99007201 Density initialize from wavefunctions (2411.69910s) stopped
T02 >> 1463190620.99045205 Hamiltonian (9987.72919s) started
T02 >> 1463190620.99047089 vbar (4.01194s) started
T02 << 1463190621.01505089 vbar (4.03652s) stopped
T02 >> 1463190621.01522803 XC 3D grid (4611.04758s) started
T02 >> 1463190621.47251701 van der Waals (4461.24332s) started
T02 >> 1463190621.57806396 semilocal (905.69484s) started
T02 << 1463190627.03788900 semilocal (911.15466s) stopped
T02 >> 1463190627.10494709 redistribute (443.46990s) started
T02 << 1463190628.01546788 redistribute (444.38042s) stopped
T02 >> 1463190628.01559091 libvdwxc nonlocal (3082.75169s) started
T02 << 1463190646.15370297 libvdwxc nonlocal (3100.88980s) stopped
T02 >> 1463190646.15376997 redistribute (444.38045s) started
T02 << 1463190647.96864796 redistribute (446.19533s) stopped
T02 << 1463190647.96987510 van der Waals (4487.74068s) stopped
T02 << 1463190648.39183807 XC 3D grid (4638.42419s) stopped
T02 >> 1463190648.39187694 Poisson (1656.20247s) started
T02 << 1463190657.76037502 Poisson (1665.57097s) stopped
T02 >> 1463190657.76045394 Hartree integrate/restrict (63.77400s) started
T02 << 1463190657.80067611 Hartree integrate/restrict (63.81422s) stopped
T02 >> 1463190657.80076909 Hartree integrate/restrict (63.81429s) started
T02 << 1463190658.12986398 Hartree integrate/restrict (64.14338s) stopped
T02 >> 1463190658.12996793 Atomic (1939.96534s) started
T02 >> 1463190658.13474298 XC Correction (0.00657s) started
T02 << 1463190658.13476896 XC Correction (0.00659s) stopped
T02 << 1463190671.56441998 Atomic (1953.39979s) stopped
T02 >> 1463190671.56469297 Communicate (1712.63953s) started
T02 << 1463190687.02592897 Communicate (1728.10077s) stopped
T02 << 1463190687.02595592 Hamiltonian (10053.76469s) stopped
T02 << 1463190687.02596998 LCAO WFS Initialize (12466.50205s) stopped
T02 << 1463190687.03882504 Initialization (25428.73233s) stopped
T02 >> 1463190687.06895304 SCF-cycle (110476.19396s) started
T02 >> 1463190687.06902003 LCAO eigensolver (58963.08645s) started
T02 >> 1463190687.06903410 Potential matrix (1223.16939s) started
T02 << 1463190688.49174404 Potential matrix (1224.59210s) stopped
T02 >> 1463190688.49183393 DistributedAtomicCorrection (683.87981s) started
T02 << 1463190689.28948998 DistributedAtomicCorrection (684.67746s) stopped
T02 >> 1463190689.28961897 Distribute overlap matrix (6304.05062s) started
T02 >> 1463190689.28964496 blocked summation (5260.02222s) started
T02 << 1463190697.41694403 blocked summation (5268.14952s) stopped
T02 >> 1463190697.42665505 Scalapack redistribute (1035.79924s) started
T02 << 1463190697.71575689 Scalapack redistribute (1036.08835s) stopped
T02 << 1463190697.71584010 Distribute overlap matrix (6312.47684s) stopped
T02 >> 1463190697.72041988 Blacs Orbital Layouts (48353.52236s) started
T02 >> 1463190697.72827601 General diagonalize (48095.80446s) started
T02 << 1463190753.86312294 General diagonalize (48151.93931s) stopped
T02 >> 1463190753.86317706 Redistribute coefs (4.25501s) started
T02 << 1463190753.86839700 Redistribute coefs (4.26023s) stopped
T02 >> 1463190753.86844611 Send coefs to domains (246.13475s) started
T02 << 1463190754.23052597 Send coefs to domains (246.49683s) stopped
T02 << 1463190754.23078394 Blacs Orbital Layouts (48410.03272s) stopped
T02 >> 1463190754.23081708 Calculate projections (2394.30227s) started
T02 << 1463190756.98689389 Calculate projections (2397.05835s) stopped
T02 << 1463190756.98710704 LCAO eigensolver (59033.00453s) stopped
T02 >> 1463190758.20380306 Density (13061.15136s) started
T02 >> 1463190758.20381808 Pseudo density (10788.92728s) started
T02 >> 1463190758.20601296 Calculate density matrix (9857.59037s) started
T02 << 1463190772.50430608 Calculate density matrix (9871.88866s) stopped
T02 >> 1463190772.50436211 Construct density (917.40738s) started
T02 << 1463190773.85665798 Construct density (918.75968s) stopped
T02 >> 1463190773.87089205 Symmetrize density (0.05675s) started
T02 << 1463190773.87094808 Symmetrize density (0.05681s) stopped
T02 << 1463190773.87288809 Pseudo density (10804.59635s) stopped
T02 >> 1463190773.87294197 Atomic density matrices (1989.11856s) started
T02 << 1463190776.79531193 Atomic density matrices (1992.04093s) stopped
T02 >> 1463190776.79536295 Multipole moments (9.92672s) started
T02 << 1463190776.81324697 Multipole moments (9.94460s) stopped
T02 >> 1463190776.81327200 Normalize (4.39636s) started
T02 << 1463190776.81899405 Normalize (4.40208s) stopped
T02 >> 1463190776.81908202 Mix (268.72273s) started
T02 << 1463190777.15206790 Mix (269.05572s) stopped
T02 << 1463190777.15212607 Density (13080.09968s) stopped
T02 >> 1463190777.15215206 Hamiltonian (37416.26865s) started
T02 >> 1463190777.15216589 vbar (16.68786s) started
T02 << 1463190777.17678404 vbar (16.71248s) stopped
T02 >> 1463190777.17690706 XC 3D grid (19100.26127s) started
T02 >> 1463190777.66220593 van der Waals (18481.35990s) started
T02 >> 1463190777.76393390 semilocal (3716.02506s) started
T02 << 1463190783.16323304 semilocal (3721.42436s) stopped
T02 >> 1463190783.23604798 redistribute (1884.56215s) started
T02 << 1463190784.24063301 redistribute (1885.56673s) stopped
T02 >> 1463190784.24078608 libvdwxc nonlocal (12759.21655s) started
T02 << 1463190802.51689005 libvdwxc nonlocal (12777.49265s) stopped
T02 >> 1463190802.51696301 redistribute (1885.56679s) started
T02 << 1463190804.36559105 redistribute (1887.41541s) stopped
T02 << 1463190804.36705399 van der Waals (18508.06475s) stopped
T02 << 1463190804.78835893 XC 3D grid (19127.87272s) stopped
T02 >> 1463190804.78840208 Poisson (3340.81182s) started
T02 << 1463190809.15865207 Poisson (3345.18207s) stopped
T02 >> 1463190809.15879107 Hartree integrate/restrict (262.84803s) started
T02 << 1463190809.20110202 Hartree integrate/restrict (262.89034s) stopped
T02 >> 1463190809.20116305 Hartree integrate/restrict (262.89038s) started
T02 << 1463190809.52733302 Hartree integrate/restrict (263.21655s) stopped
T02 >> 1463190809.52742696 Atomic (7726.67824s) started
T02 >> 1463190809.53116107 XC Correction (0.02587s) started
T02 << 1463190809.53119111 XC Correction (0.02590s) stopped
T02 << 1463190822.98827291 Atomic (7740.13909s) stopped
T02 >> 1463190822.98845506 Communicate (6968.77278s) started
T02 << 1463190838.50124002 Communicate (6984.28557s) stopped
T02 << 1463190838.50127292 Hamiltonian (37477.61777s) stopped
T02 >> 1463190838.50129795 LCAO eigensolver (59033.00455s) started
T02 >> 1463190838.50131106 Potential matrix (1224.59215s) started
T02 << 1463190839.92268991 Potential matrix (1226.01353s) stopped
T02 >> 1463190839.92277789 DistributedAtomicCorrection (684.67751s) started
T02 << 1463190840.71627092 DistributedAtomicCorrection (685.47100s) stopped
T02 >> 1463190840.71639299 Distribute overlap matrix (6312.47685s) started
T02 >> 1463190840.71641898 blocked summation (5268.14956s) started
T02 << 1463190848.76965404 blocked summation (5276.20280s) stopped
T02 >> 1463190848.77903199 Scalapack redistribute (1036.08839s) started
T02 << 1463190849.06767011 Scalapack redistribute (1036.37702s) stopped
T02 << 1463190849.06775403 Distribute overlap matrix (6320.82821s) stopped
T02 >> 1463190849.07276607 Blacs Orbital Layouts (48410.03274s) started
T02 >> 1463190849.08074808 General diagonalize (48151.93935s) started
T02 << 1463190905.94596696 General diagonalize (48208.80457s) stopped
T02 >> 1463190905.94601798 Redistribute coefs (4.26027s) started
T02 << 1463190905.95128798 Redistribute coefs (4.26554s) stopped
T02 >> 1463190905.95134592 Send coefs to domains (246.49688s) started
T02 << 1463190906.04065895 Send coefs to domains (246.58619s) stopped
T02 << 1463190906.04095292 Blacs Orbital Layouts (48467.00093s) stopped
T02 >> 1463190906.04100108 Calculate projections (2397.05840s) started
T02 << 1463190908.79845810 Calculate projections (2399.81586s) stopped
T02 << 1463190908.79883599 LCAO eigensolver (59103.30209s) stopped
T02 >> 1463190910.01465988 Density (13080.09970s) started
T02 >> 1463190910.01467705 Pseudo density (10804.59640s) started
T02 >> 1463190910.01739502 Calculate density matrix (9871.88870s) started
T02 << 1463190924.39392209 Calculate density matrix (9886.26522s) stopped
T02 >> 1463190924.39400697 Construct density (918.75973s) started
T02 << 1463190925.73830009 Construct density (920.10403s) stopped
T02 >> 1463190925.75412393 Symmetrize density (0.05682s) started
T02 << 1463190925.75419497 Symmetrize density (0.05690s) stopped
T02 << 1463190925.75642800 Pseudo density (10820.33815s) stopped
T02 >> 1463190925.75649405 Atomic density matrices (1992.04095s) started
T02 << 1463190928.69757700 Atomic density matrices (1994.98203s) stopped
T02 >> 1463190928.69763398 Multipole moments (9.94462s) started
T02 << 1463190928.71526694 Multipole moments (9.96225s) stopped
T02 >> 1463190928.71529198 Normalize (4.40215s) started
T02 << 1463190928.72270989 Normalize (4.40957s) stopped
T02 >> 1463190928.72276402 Mix (269.05577s) started
T02 << 1463190929.12261510 Mix (269.45563s) stopped
T02 << 1463190929.12266803 Density (13099.20771s) stopped
T02 >> 1463190929.12269497 Hamiltonian (37477.61778s) started
T02 >> 1463190929.12270999 vbar (16.71255s) started
T02 << 1463190929.15834403 vbar (16.74818s) stopped
T02 >> 1463190929.15844989 XC 3D grid (19127.87275s) started
T02 >> 1463190929.59339404 van der Waals (18508.06479s) started
T02 >> 1463190929.70362091 semilocal (3721.42446s) started
T02 << 1463190935.14175391 semilocal (3726.86259s) stopped
T02 >> 1463190935.20923090 redistribute (1887.41548s) started
T02 << 1463190936.15040803 redistribute (1888.35666s) stopped
T02 >> 1463190936.15059590 libvdwxc nonlocal (12777.49271s) started
T02 << 1463190954.79785991 libvdwxc nonlocal (12796.13997s) stopped
T02 >> 1463190954.79794002 redistribute (1888.35670s) started
T02 << 1463190956.39847493 redistribute (1889.95723s) stopped
T02 << 1463190956.40046406 van der Waals (18534.87186s) stopped
T02 << 1463190956.81215906 XC 3D grid (19155.52646s) stopped
T02 >> 1463190956.81220889 Poisson (3345.18217s) started
T02 << 1463190961.21021199 Poisson (3349.58018s) stopped
T02 >> 1463190961.21036100 Hartree integrate/restrict (263.21659s) started
T02 << 1463190961.25325203 Hartree integrate/restrict (263.25948s) stopped
T02 >> 1463190961.25331903 Hartree integrate/restrict (263.25952s) started
T02 << 1463190961.58898497 Hartree integrate/restrict (263.59519s) stopped
T02 >> 1463190961.58908296 Atomic (7740.13912s) started
T02 >> 1463190961.59271693 XC Correction (0.02591s) started
T02 << 1463190961.59274697 XC Correction (0.02594s) stopped
T02 << 1463190975.06705403 Atomic (7753.61709s) stopped
T02 >> 1463190975.06720710 Communicate (6984.28559s) started
T02 << 1463190990.52279806 Communicate (6999.74118s) stopped
T02 << 1463190990.52282500 Hamiltonian (37539.01791s) stopped
T02 >> 1463190990.52284694 LCAO eigensolver (59103.30211s) started
T02 >> 1463190990.52286005 Potential matrix (1226.01358s) started
T02 << 1463190991.93931389 Potential matrix (1227.43004s) stopped
T02 >> 1463190991.93940210 DistributedAtomicCorrection (685.47104s) started
T02 << 1463190992.72793698 DistributedAtomicCorrection (686.25958s) stopped
T02 >> 1463190992.72805595 Distribute overlap matrix (6320.82823s) started
T02 >> 1463190992.72808194 blocked summation (5276.20284s) started
T02 << 1463191000.86651111 blocked summation (5284.34127s) stopped
T02 >> 1463191000.87610698 Scalapack redistribute (1036.37706s) started
T02 << 1463191001.16726494 Scalapack redistribute (1036.66822s) stopped
T02 << 1463191001.16737294 Distribute overlap matrix (6329.26754s) stopped
T02 >> 1463191001.17194009 Blacs Orbital Layouts (48467.00095s) started
T02 >> 1463191001.17986107 General diagonalize (48208.80462s) started
T02 << 1463191058.00607991 General diagonalize (48265.63083s) stopped
T02 >> 1463191058.00613093 Redistribute coefs (4.26558s) started
T02 << 1463191058.01108503 Redistribute coefs (4.27054s) stopped
T02 >> 1463191058.01113296 Send coefs to domains (246.58625s) started
T02 << 1463191058.29385996 Send coefs to domains (246.86898s) stopped
T02 << 1463191058.29416609 Blacs Orbital Layouts (48524.12317s) stopped
T02 >> 1463191058.29422212 Calculate projections (2399.81592s) started
T02 << 1463191061.05445409 Calculate projections (2402.57615s) stopped
T02 << 1463191061.05481791 LCAO eigensolver (59173.83408s) stopped
T02 >> 1463191062.26321006 Density (13099.20772s) started
T02 >> 1463191062.26322699 Pseudo density (10820.33820s) started
T02 >> 1463191062.26653004 Calculate density matrix (9886.26529s) started
T02 << 1463191076.66382194 Calculate density matrix (9900.66258s) stopped
T02 >> 1463191076.66392207 Construct density (920.10409s) started
T02 << 1463191078.01706290 Construct density (921.45723s) stopped
T02 >> 1463191078.03352499 Symmetrize density (0.05692s) started
T02 << 1463191078.03359509 Symmetrize density (0.05699s) stopped
T02 << 1463191078.03585601 Pseudo density (10836.11083s) stopped
T02 >> 1463191078.03592396 Atomic density matrices (1994.98206s) started
T02 << 1463191080.89302993 Atomic density matrices (1997.83917s) stopped
T02 >> 1463191080.89308810 Multipole moments (9.96227s) started
T02 << 1463191080.91029000 Multipole moments (9.97947s) stopped
T02 >> 1463191080.91031504 Normalize (4.40961s) started
T02 << 1463191080.91910505 Normalize (4.41840s) stopped
T02 >> 1463191080.91920304 Mix (269.45568s) started
T02 << 1463191081.33806705 Mix (269.87454s) stopped
T02 << 1463191081.33810401 Density (13118.28261s) stopped
T02 >> 1463191081.33813000 Hamiltonian (37539.01792s) started
T02 >> 1463191081.33814502 vbar (16.74824s) started
T02 << 1463191081.36863399 vbar (16.77873s) stopped
T02 >> 1463191081.36879206 XC 3D grid (19155.52650s) started
T02 >> 1463191081.82739496 van der Waals (18534.87192s) started
T02 >> 1463191081.93782306 semilocal (3726.86265s) started
T02 << 1463191087.38044000 semilocal (3732.30527s) stopped
T02 >> 1463191087.44771409 redistribute (1889.95728s) started
T02 << 1463191088.38317895 redistribute (1890.89275s) stopped
T02 >> 1463191088.38336706 libvdwxc nonlocal (12796.14003s) started
T02 << 1463191107.47555494 libvdwxc nonlocal (12815.23221s) stopped
T02 >> 1463191107.47561693 redistribute (1890.89279s) started
T02 << 1463191109.07136011 redistribute (1892.48853s) stopped
T02 << 1463191109.07277703 van der Waals (18562.11730s) stopped
T02 << 1463191109.49227905 XC 3D grid (19183.64999s) stopped
T02 >> 1463191109.49233103 Poisson (3349.58030s) started
T02 << 1463191113.93561602 Poisson (3354.02358s) stopped
T02 >> 1463191113.93567109 Hartree integrate/restrict (263.59523s) started
T02 << 1463191113.97605395 Hartree integrate/restrict (263.63562s) stopped
T02 >> 1463191113.97617197 Hartree integrate/restrict (263.63570s) started
T02 << 1463191114.40464211 Hartree integrate/restrict (264.06417s) stopped
T02 >> 1463191114.40474200 Atomic (7753.61711s) started
T02 >> 1463191114.40780210 XC Correction (0.02596s) started
T02 << 1463191114.40782094 XC Correction (0.02598s) stopped
T02 << 1463191127.85859609 Atomic (7767.07097s) stopped
T02 >> 1463191127.85873294 Communicate (6999.74120s) started
T02 << 1463191143.77012205 Communicate (7015.65259s) stopped
T02 << 1463191143.77016091 Hamiltonian (37601.44995s) stopped
T02 >> 1463191143.77018595 LCAO eigensolver (59173.83410s) started
T02 >> 1463191143.77019906 Potential matrix (1227.43009s) started
T02 << 1463191145.19491100 Potential matrix (1228.85480s) stopped
T02 >> 1463191145.19497895 DistributedAtomicCorrection (686.25962s) started
T02 << 1463191145.98081803 DistributedAtomicCorrection (687.04546s) stopped
T02 >> 1463191145.98092008 Distribute overlap matrix (6329.26756s) started
T02 >> 1463191145.98094296 blocked summation (5284.34130s) started
T02 << 1463191154.21823502 blocked summation (5292.57860s) stopped
T02 >> 1463191154.22726107 Scalapack redistribute (1036.66828s) started
T02 << 1463191154.51383090 Scalapack redistribute (1036.95485s) stopped
T02 << 1463191154.51390004 Distribute overlap matrix (6337.80054s) stopped
T02 >> 1463191154.51797009 Blacs Orbital Layouts (48524.12320s) started
T02 >> 1463191154.52584100 General diagonalize (48265.63088s) started
T02 << 1463191211.15054297 General diagonalize (48322.25558s) stopped
T02 >> 1463191211.15058589 Redistribute coefs (4.27058s) started
T02 << 1463191211.15524602 Redistribute coefs (4.27524s) stopped
T02 >> 1463191211.15530801 Send coefs to domains (246.86905s) started
T02 << 1463191211.26385307 Send coefs to domains (246.97760s) stopped
T02 << 1463191211.26410198 Blacs Orbital Layouts (48580.86933s) stopped
T02 >> 1463191211.26415396 Calculate projections (2402.57621s) started
T02 << 1463191214.02441001 Calculate projections (2405.33646s) stopped
T02 << 1463191214.02476501 LCAO eigensolver (59244.08868s) stopped
T02 >> 1463191215.24572611 Density (13118.28263s) started
T02 >> 1463191215.24574089 Pseudo density (10836.11088s) started
T02 >> 1463191215.24798393 Calculate density matrix (9900.66265s) started
T02 << 1463191229.62361193 Calculate density matrix (9915.03828s) stopped
T02 >> 1463191229.62367511 Construct density (921.45729s) started
T02 << 1463191230.96985602 Construct density (922.80347s) stopped
T02 >> 1463191230.98481894 Symmetrize density (0.05700s) started
T02 << 1463191230.98487496 Symmetrize density (0.05706s) stopped
T02 << 1463191230.98680091 Pseudo density (10851.85194s) stopped
T02 >> 1463191230.98685408 Atomic density matrices (1997.83920s) started
T02 << 1463191233.87230396 Atomic density matrices (2000.72465s) stopped
T02 >> 1463191233.87235689 Multipole moments (9.97949s) started
T02 << 1463191233.89156795 Multipole moments (9.99870s) stopped
T02 >> 1463191233.89159203 Normalize (4.41848s) started
T02 << 1463191233.89744711 Normalize (4.42434s) stopped
T02 >> 1463191233.89751911 Mix (269.87458s) started
T02 << 1463191234.30901098 Mix (270.28607s) stopped
T02 << 1463191234.30904388 Density (13137.34594s) stopped
T02 >> 1463191234.30906892 Hamiltonian (37601.44996s) started
T02 >> 1463191234.30908489 vbar (16.77881s) started
T02 << 1463191234.32769489 vbar (16.79742s) stopped
T02 >> 1463191234.32781601 XC 3D grid (19183.65003s) started
T02 >> 1463191234.80639911 van der Waals (18562.11736s) started
T02 >> 1463191234.90911794 semilocal (3732.30535s) started
T02 << 1463191240.21833110 semilocal (3737.61456s) stopped
T02 >> 1463191240.28980899 redistribute (1892.48860s) started
T02 << 1463191241.33676505 redistribute (1893.53556s) stopped
T02 >> 1463191241.33689690 libvdwxc nonlocal (12815.23226s) started
T02 << 1463191260.00088692 libvdwxc nonlocal (12833.89625s) stopped
T02 >> 1463191260.00095510 redistribute (1893.53559s) started
T02 << 1463191262.07955790 redistribute (1895.61419s) stopped
T02 << 1463191262.08068895 van der Waals (18589.39165s) stopped
T02 << 1463191262.49990892 XC 3D grid (19211.82212s) stopped
T02 >> 1463191262.49995089 Poisson (3354.02363s) started
T02 << 1463191266.96746898 Poisson (3358.49114s) stopped
T02 >> 1463191266.96754694 Hartree integrate/restrict (264.06421s) started
T02 << 1463191267.01216888 Hartree integrate/restrict (264.10884s) stopped
T02 >> 1463191267.01222801 Hartree integrate/restrict (264.10887s) started
T02 << 1463191267.35231495 Hartree integrate/restrict (264.44896s) stopped
T02 >> 1463191267.35241294 Atomic (7767.07099s) started
T02 >> 1463191267.35598803 XC Correction (0.02599s) started
T02 << 1463191267.35601497 XC Correction (0.02602s) stopped
T02 << 1463191280.61019111 Atomic (7780.32877s) stopped
T02 >> 1463191280.61034894 Communicate (7015.65261s) started
T02 << 1463191296.55818009 Communicate (7031.60045s) stopped
T02 << 1463191296.55821800 Hamiltonian (37663.69911s) stopped
T02 >> 1463191296.55824590 LCAO eigensolver (59244.08870s) started
T02 >> 1463191296.55825901 Potential matrix (1228.85484s) started
T02 << 1463191297.98356509 Potential matrix (1230.28014s) stopped
T02 >> 1463191297.98365307 DistributedAtomicCorrection (687.04550s) started
T02 << 1463191298.78894806 DistributedAtomicCorrection (687.85079s) stopped
T02 >> 1463191298.78909302 Distribute overlap matrix (6337.80055s) started
T02 >> 1463191298.78911901 blocked summation (5292.57863s) started
T02 << 1463191306.87792301 blocked summation (5300.66743s) stopped
T02 >> 1463191306.88744807 Scalapack redistribute (1036.95489s) started
T02 << 1463191307.16412306 Scalapack redistribute (1037.23156s) stopped
T02 << 1463191307.16428709 Distribute overlap matrix (6346.17574s) stopped
T02 >> 1463191307.16920710 Blacs Orbital Layouts (48580.86935s) started
T02 >> 1463191307.17701411 General diagonalize (48322.25562s) started
T02 << 1463191364.15795898 General diagonalize (48379.23656s) stopped
T02 >> 1463191364.15801191 Redistribute coefs (4.27529s) started
T02 << 1463191364.16308403 Redistribute coefs (4.28036s) stopped
T02 >> 1463191364.16313791 Send coefs to domains (246.97763s) started
T02 << 1463191364.29064107 Send coefs to domains (247.10514s) stopped
T02 << 1463191364.29087996 Blacs Orbital Layouts (48637.99102s) stopped
T02 >> 1463191364.29093909 Calculate projections (2405.33652s) started
T02 << 1463191367.05087209 Calculate projections (2408.09645s) stopped
T02 << 1463191367.05123496 LCAO eigensolver (59314.58169s) stopped
T02 << 1463191368.27900290 SCF-cycle (111157.40401s) stopped
T02 >> 1463191372.74014091 Force calculation (14478.33534s) started
T02 >> 1463191372.74018407 LCAO forces (11654.21795s) started
T02 >> 1463191372.74053001 Initial (0.00377s) started
T02 << 1463191372.74054098 Initial (0.00378s) stopped
T02 >> 1463191372.74789405 Get density matrix (6205.78156s) started
T02 << 1463191382.43039608 Get density matrix (6215.46406s) stopped
T02 >> 1463191382.43047094 Potential (1609.13321s) started
T02 << 1463191392.05442405 Potential (1618.75716s) stopped
T02 >> 1463191392.05449009 Get density matrix (6215.46413s) started
T02 << 1463191420.15213108 Get density matrix (6243.56177s) stopped
T02 >> 1463191420.15220904 Prepare TCI loop (484.25923s) started
T02 >> 1463191420.15275002 Get neighbors (364.54760s) started
T02 << 1463191422.59628201 Get neighbors (366.99113s) stopped
T02 >> 1463191422.59672093 broadcast dH (119.51494s) started
T02 << 1463191423.57081008 broadcast dH (120.48903s) stopped
T02 << 1463191423.57085991 Prepare TCI loop (487.67788s) stopped
T02 >> 1463191423.57088089 Not so complicated loop (1075.74001s) started
T02 << 1463191430.33412790 Not so complicated loop (1082.50326s) stopped
T02 >> 1463191430.48938298 Complicated loop (2253.21859s) started
T02 << 1463191444.64283705 Complicated loop (2267.37204s) stopped
T02 >> 1463191444.65352702 Wait for sum (0.01825s) started
T02 << 1463191444.65362310 Wait for sum (0.01835s) stopped
T02 << 1463191444.65363789 LCAO forces (11726.13141s) stopped
T02 << 1463191461.03279400 Force calculation (14566.62799s) stopped
T02 >> 1463191461.05333710 Initialization (25428.73235s) started
T02 << 1463191461.05354095 Initialization (25428.73255s) stopped
T02 >> 1463191461.05383396 Initialization (25428.73257s) started
T02 << 1463191461.05397296 Initialization (25428.73271s) stopped
T02 >> 1463191461.05411005 Initialization (25428.73272s) started
T02 << 1463191461.05424595 Initialization (25428.73286s) stopped
T02 >> 1463191481.39804912 Initialization (25428.73288s) started
T02 >> 1463191481.48724604 Basic WFS set positions (25.92303s) started
T02 >> 1463191481.48727298 Redistribute (0.06008s) started
T02 << 1463191481.48741007 Redistribute (0.06021s) stopped
T02 << 1463191481.67587996 Basic WFS set positions (26.11166s) stopped
T02 >> 1463191481.67594099 Basis functions set positions (389.96516s) started
T02 << 1463191484.15362096 Basis functions set positions (392.44284s) stopped
T02 >> 1463191484.15895796 TCI: Calculate S, T, P (3684.61140s) started
T02 << 1463191508.32465696 TCI: Calculate S, T, P (3708.77710s) stopped
T02 >> 1463191508.32481694 blocked summation (7678.31064s) started
T02 << 1463191567.28059506 blocked summation (7737.26642s) stopped
T02 >> 1463191567.29007006 Scalapack redistribute (842.69422s) started
T02 << 1463191572.49941397 Scalapack redistribute (847.90356s) stopped
T02 >> 1463191572.50047588 blocked summation (7737.26646s) started
T02 << 1463191573.56764197 blocked summation (7738.33363s) stopped
T02 >> 1463191573.57656598 Scalapack redistribute (847.90363s) started
T02 << 1463191573.86296606 Scalapack redistribute (848.19003s) stopped
T02 >> 1463191573.86557388 Redistribute (0.25076s) started
T02 << 1463191573.86640501 Redistribute (0.25159s) stopped
T02 >> 1463191575.78284502 Redistribute (0.25161s) started
T02 << 1463191575.78377104 Redistribute (0.25253s) stopped
T02 >> 1463191575.80169296 LCAO WFS Initialize (12466.50206s) started
T02 >> 1463191575.80172992 Density initialize from wavefunctions (2411.69913s) started
T02 >> 1463191575.80563807 Calculate density matrix (1654.14526s) started
T02 << 1463191585.75317311 Calculate density matrix (1664.09279s) stopped
T02 >> 1463191585.75324011 Construct density (221.20781s) started
T02 << 1463191587.07749295 Construct density (222.53206s) stopped
T02 >> 1463191587.09218907 Symmetrize density (0.01348s) started
T02 << 1463191587.09225607 Symmetrize density (0.01355s) stopped
T02 << 1463191590.26656795 Density initialize from wavefunctions (2426.16397s) stopped
T02 >> 1463191590.26712704 Hamiltonian (10053.76471s) started
T02 >> 1463191590.26715708 vbar (4.03662s) started
T02 << 1463191590.29550099 vbar (4.06497s) stopped
T02 >> 1463191590.29558611 XC 3D grid (4638.42422s) started
T02 >> 1463191590.77783608 van der Waals (4487.74074s) started
T02 >> 1463191590.88355803 semilocal (911.15472s) started
T02 << 1463191596.34911394 semilocal (916.62028s) stopped
T02 >> 1463191596.41633511 redistribute (446.19540s) started
T02 << 1463191597.35368204 redistribute (447.13274s) stopped
T02 >> 1463191597.35373306 libvdwxc nonlocal (3100.88985s) started
T02 << 1463191616.48099804 libvdwxc nonlocal (3120.01712s) stopped
T02 >> 1463191616.48107791 redistribute (447.13278s) started
T02 << 1463191618.10676289 redistribute (448.75847s) stopped
T02 << 1463191618.10838509 van der Waals (4515.07128s) stopped
T02 << 1463191618.52211905 XC 3D grid (4666.65075s) stopped
T02 >> 1463191618.52217007 Poisson (1665.57103s) started
T02 << 1463191628.00465894 Poisson (1675.05352s) stopped
T02 >> 1463191628.00484109 Hartree integrate/restrict (64.14343s) started
T02 << 1463191628.04772305 Hartree integrate/restrict (64.18631s) stopped
T02 >> 1463191628.04782295 Hartree integrate/restrict (64.18638s) started
T02 << 1463191628.41292405 Hartree integrate/restrict (64.55148s) stopped
T02 >> 1463191628.41301608 Atomic (1953.39982s) started
T02 >> 1463191628.41794610 XC Correction (0.00661s) started
T02 << 1463191628.41797709 XC Correction (0.00664s) stopped
T02 << 1463191641.82392192 Atomic (1966.81072s) stopped
T02 >> 1463191641.82418609 Communicate (1728.10078s) started
T02 << 1463191657.61178994 Communicate (1743.88839s) stopped
T02 << 1463191657.61182809 Hamiltonian (10121.10941s) stopped
T02 << 1463191657.61184311 LCAO WFS Initialize (12548.31221s) stopped
T02 << 1463191657.62507391 Initialization (25604.95991s) stopped
T02 >> 1463191657.65520310 SCF-cycle (111157.40403s) started
T02 >> 1463191657.65527511 LCAO eigensolver (59314.58171s) started
T02 >> 1463191657.65528893 Potential matrix (1230.28019s) started
T02 << 1463191659.08059812 Potential matrix (1231.70550s) stopped
T02 >> 1463191659.08068800 DistributedAtomicCorrection (687.85084s) started
T02 << 1463191659.90110707 DistributedAtomicCorrection (688.67126s) stopped
T02 >> 1463191659.90124893 Distribute overlap matrix (6346.17576s) started
T02 >> 1463191659.90127492 blocked summation (5300.66747s) started
T02 << 1463191667.99655294 blocked summation (5308.76275s) stopped
T02 >> 1463191668.00658298 Scalapack redistribute (1037.23166s) started
T02 << 1463191668.29342794 Scalapack redistribute (1037.51850s) stopped
T02 << 1463191668.29350901 Distribute overlap matrix (6354.56802s) stopped
T02 >> 1463191668.29781199 Blacs Orbital Layouts (48637.99104s) started
T02 >> 1463191668.30606008 General diagonalize (48379.23660s) started
T02 << 1463191724.00604105 General diagonalize (48434.93658s) stopped
T02 >> 1463191724.00609303 Redistribute coefs (4.28040s) started
T02 << 1463191724.01146293 Redistribute coefs (4.28577s) stopped
T02 >> 1463191724.01151109 Send coefs to domains (247.10519s) started
T02 << 1463191724.27899504 Send coefs to domains (247.37267s) stopped
T02 << 1463191724.27945709 Blacs Orbital Layouts (48693.97269s) stopped
T02 >> 1463191724.27948689 Calculate projections (2408.09650s) started
T02 << 1463191727.03065491 Calculate projections (2410.84767s) stopped
T02 << 1463191727.03102493 LCAO eigensolver (59383.95746s) stopped
T02 >> 1463191728.24184299 Density (13137.34596s) started
T02 >> 1463191728.24186110 Pseudo density (10851.85199s) started
T02 >> 1463191728.24395990 Calculate density matrix (9915.03833s) started
T02 << 1463191742.62817502 Calculate density matrix (9929.42254s) stopped
T02 >> 1463191742.62826800 Construct density (922.80352s) started
T02 << 1463191743.95611095 Construct density (924.13137s) stopped
T02 >> 1463191743.97074604 Symmetrize density (0.05708s) started
T02 << 1463191743.97081399 Symmetrize density (0.05715s) stopped
T02 << 1463191743.97271395 Pseudo density (10867.58284s) stopped
T02 >> 1463191743.97278094 Atomic density matrices (2000.72468s) started
T02 << 1463191746.93604898 Atomic density matrices (2003.68794s) stopped
T02 >> 1463191746.93610692 Multipole moments (9.99872s) started
T02 << 1463191746.95372796 Multipole moments (10.01634s) stopped
T02 >> 1463191746.95375395 Normalize (4.42439s) started
T02 << 1463191746.95953798 Normalize (4.43017s) stopped
T02 >> 1463191746.95968890 Mix (270.28610s) started
T02 << 1463191747.31315398 Mix (270.63957s) stopped
T02 << 1463191747.31322289 Density (13156.41734s) stopped
T02 >> 1463191747.31325698 Hamiltonian (37663.69913s) started
T02 >> 1463191747.31327391 vbar (16.79748s) started
T02 << 1463191747.33934593 vbar (16.82356s) stopped
T02 >> 1463191747.33950400 XC 3D grid (19211.82215s) started
T02 >> 1463191747.81192803 van der Waals (18589.39169s) started
T02 >> 1463191747.91672993 semilocal (3737.61465s) started
T02 << 1463191753.37062693 semilocal (3743.06854s) stopped
T02 >> 1463191753.43746710 redistribute (1895.61426s) started
T02 << 1463191754.37335896 redistribute (1896.55015s) stopped
T02 >> 1463191754.37355208 libvdwxc nonlocal (12833.89630s) started
T02 << 1463191773.06780696 libvdwxc nonlocal (12852.59055s) stopped
T02 >> 1463191773.06788898 redistribute (1896.55019s) started
T02 << 1463191774.81688309 redistribute (1898.29918s) stopped
T02 << 1463191774.81839609 van der Waals (18616.39816s) stopped
T02 << 1463191775.23171306 XC 3D grid (19239.71436s) stopped
T02 >> 1463191775.23176003 Poisson (3358.49120s) started
T02 << 1463191779.62965202 Poisson (3362.88910s) stopped
T02 >> 1463191779.62971497 Hartree integrate/restrict (264.44900s) started
T02 << 1463191779.67072606 Hartree integrate/restrict (264.49001s) stopped
T02 >> 1463191779.67082000 Hartree integrate/restrict (264.49007s) started
T02 << 1463191780.04372406 Hartree integrate/restrict (264.86298s) stopped
T02 >> 1463191780.04380107 Atomic (7780.32880s) started
T02 >> 1463191780.04714990 XC Correction (0.02603s) started
T02 << 1463191780.04716802 XC Correction (0.02605s) stopped
T02 << 1463191793.45248508 Atomic (7793.73748s) stopped
T02 >> 1463191793.45263100 Communicate (7031.60047s) started
T02 << 1463191809.13322210 Communicate (7047.28106s) stopped
T02 << 1463191809.13325691 Hamiltonian (37725.51913s) stopped
T02 >> 1463191809.13328099 LCAO eigensolver (59383.95748s) started
T02 >> 1463191809.13329411 Potential matrix (1231.70555s) started
T02 << 1463191810.55434108 Potential matrix (1233.12660s) stopped
T02 >> 1463191810.55441403 DistributedAtomicCorrection (688.67130s) started
T02 << 1463191811.35129094 DistributedAtomicCorrection (689.46818s) stopped
T02 >> 1463191811.35140109 Distribute overlap matrix (6354.56803s) started
T02 >> 1463191811.35142398 blocked summation (5308.76279s) started
T02 << 1463191819.39664888 blocked summation (5316.80801s) stopped
T02 >> 1463191819.40617394 Scalapack redistribute (1037.51856s) started
T02 << 1463191819.69488597 Scalapack redistribute (1037.80727s) stopped
T02 << 1463191819.69498110 Distribute overlap matrix (6362.91161s) stopped
T02 >> 1463191819.69950390 Blacs Orbital Layouts (48693.97271s) started
T02 >> 1463191819.70784593 General diagonalize (48434.93663s) started
T02 << 1463191876.77249098 General diagonalize (48492.00127s) stopped
T02 >> 1463191876.77253699 Redistribute coefs (4.28581s) started
T02 << 1463191876.77739406 Redistribute coefs (4.29067s) stopped
T02 >> 1463191876.77743506 Send coefs to domains (247.37274s) started
T02 << 1463191876.93319511 Send coefs to domains (247.52850s) stopped
T02 << 1463191876.93367910 Blacs Orbital Layouts (48751.20688s) stopped
T02 >> 1463191876.93372107 Calculate projections (2410.84773s) started
T02 << 1463191879.70007610 Calculate projections (2413.61408s) stopped
T02 << 1463191879.70042896 LCAO eigensolver (59454.52462s) stopped
T02 >> 1463191880.90419412 Density (13156.41735s) started
T02 >> 1463191880.90420890 Pseudo density (10867.58290s) started
T02 >> 1463191880.90874290 Calculate density matrix (9929.42261s) started
T02 << 1463191895.43537211 Calculate density matrix (9943.94924s) stopped
T02 >> 1463191895.43543506 Construct density (924.13142s) started
T02 << 1463191896.75649500 Construct density (925.45248s) stopped
T02 >> 1463191896.77323794 Symmetrize density (0.05716s) started
T02 << 1463191896.77329302 Symmetrize density (0.05722s) stopped
T02 << 1463191896.77554703 Pseudo density (10883.45423s) stopped
T02 >> 1463191896.77560210 Atomic density matrices (2003.68797s) started
T02 << 1463191899.61069393 Atomic density matrices (2006.52307s) stopped
T02 >> 1463191899.61074710 Multipole moments (10.01636s) started
T02 << 1463191899.62853098 Multipole moments (10.03414s) stopped
T02 >> 1463191899.62855506 Normalize (4.43030s) started
T02 << 1463191899.63828897 Normalize (4.44004s) stopped
T02 >> 1463191899.63835096 Mix (270.63963s) started
T02 << 1463191899.98599100 Mix (270.98727s) stopped
T02 << 1463191899.98604703 Density (13175.49920s) stopped
T02 >> 1463191899.98607397 Hamiltonian (37725.51914s) started
T02 >> 1463191899.98608804 vbar (16.82365s) started
T02 << 1463191900.00277305 vbar (16.84034s) stopped
T02 >> 1463191900.00286508 XC 3D grid (19239.71440s) started
T02 >> 1463191900.55297494 van der Waals (18616.39822s) started
T02 >> 1463191900.66248012 semilocal (3743.06863s) started
T02 << 1463191906.01846695 semilocal (3748.42462s) stopped
T02 >> 1463191906.08511806 redistribute (1898.29924s) started
T02 << 1463191907.11035490 redistribute (1899.32448s) stopped
T02 >> 1463191907.11048508 libvdwxc nonlocal (12852.59061s) started
T02 << 1463191925.48340106 libvdwxc nonlocal (12870.96352s) stopped
T02 >> 1463191925.48347402 redistribute (1899.32451s) started
T02 << 1463191927.33270097 redistribute (1901.17374s) stopped
T02 << 1463191927.33412099 van der Waals (18643.17936s) stopped
T02 << 1463191927.75035501 XC 3D grid (19267.46189s) stopped
T02 >> 1463191927.75039792 Poisson (3362.88914s) started
T02 << 1463191932.16263390 Poisson (3367.30138s) stopped
T02 >> 1463191932.16269112 Hartree integrate/restrict (264.86301s) started
T02 << 1463191932.20075107 Hartree integrate/restrict (264.90107s) stopped
T02 >> 1463191932.20085406 Hartree integrate/restrict (264.90114s) started
T02 << 1463191932.53142190 Hartree integrate/restrict (265.23171s) stopped
T02 >> 1463191932.53155398 Atomic (7793.73751s) started
T02 >> 1463191932.53518701 XC Correction (0.02606s) started
T02 << 1463191932.53521895 XC Correction (0.02610s) stopped
T02 << 1463191945.93645406 Atomic (7807.14241s) stopped
T02 >> 1463191945.93658209 Communicate (7047.28109s) started
T02 << 1463191962.03694296 Communicate (7063.38145s) stopped
T02 << 1463191962.03698111 Hamiltonian (37787.57005s) stopped
T02 >> 1463191962.03700709 LCAO eigensolver (59454.52464s) started
T02 >> 1463191962.03701997 Potential matrix (1233.12664s) started
T02 << 1463191963.44638109 Potential matrix (1234.53600s) stopped
T02 >> 1463191963.44645405 DistributedAtomicCorrection (689.46821s) started
T02 << 1463191964.24675298 DistributedAtomicCorrection (690.26851s) stopped
T02 >> 1463191964.24686003 Distribute overlap matrix (6362.91162s) started
T02 >> 1463191964.24688196 blocked summation (5316.80805s) started
T02 << 1463191972.34830189 blocked summation (5324.90947s) stopped
T02 >> 1463191972.35796189 Scalapack redistribute (1037.80733s) started
T02 << 1463191972.64463401 Scalapack redistribute (1038.09400s) stopped
T02 << 1463191972.64473200 Distribute overlap matrix (6371.30950s) stopped
T02 >> 1463191972.64913893 Blacs Orbital Layouts (48751.20690s) started
T02 >> 1463191972.65729690 General diagonalize (48492.00131s) started
T02 << 1463192027.08080101 General diagonalize (48546.42481s) stopped
T02 >> 1463192027.08085299 Redistribute coefs (4.29070s) started
T02 << 1463192027.08654690 Redistribute coefs (4.29639s) stopped
T02 >> 1463192027.08659601 Send coefs to domains (247.52854s) started
T02 << 1463192027.18670106 Send coefs to domains (247.62864s) stopped
T02 << 1463192027.18722701 Blacs Orbital Layouts (48805.74499s) stopped
T02 >> 1463192027.18727398 Calculate projections (2413.61413s) started
T02 << 1463192029.94356608 Calculate projections (2416.37042s) stopped
T02 << 1463192029.94398904 LCAO eigensolver (59522.43162s) stopped
T02 >> 1463192031.17647696 Density (13175.49922s) started
T02 >> 1463192031.17649293 Pseudo density (10883.45428s) started
T02 >> 1463192031.17894912 Calculate density matrix (9943.94928s) started
T02 << 1463192045.53155804 Calculate density matrix (9958.30189s) stopped
T02 >> 1463192045.53162789 Construct density (925.45254s) started
T02 << 1463192046.85467911 Construct density (926.77559s) stopped
T02 >> 1463192046.86935997 Symmetrize density (0.05724s) started
T02 << 1463192046.86943102 Symmetrize density (0.05731s) stopped
T02 << 1463192046.87140703 Pseudo density (10899.14919s) stopped
T02 >> 1463192046.87147593 Atomic density matrices (2006.52309s) started
T02 << 1463192049.82351303 Atomic density matrices (2009.47513s) stopped
T02 >> 1463192049.82357001 Multipole moments (10.03416s) started
T02 << 1463192049.84124303 Multipole moments (10.05183s) stopped
T02 >> 1463192049.84126711 Normalize (4.44008s) started
T02 << 1463192049.84705591 Normalize (4.44587s) stopped
T02 >> 1463192049.84713101 Mix (270.98733s) started
T02 << 1463192050.29897904 Mix (271.43918s) stopped
T02 << 1463192050.29904294 Density (13194.62178s) stopped
T02 >> 1463192050.29907298 Hamiltonian (37787.57006s) started
T02 >> 1463192050.29908800 vbar (16.84039s) started
T02 << 1463192050.32091403 vbar (16.86222s) stopped
T02 >> 1463192050.32097292 XC 3D grid (19267.46192s) started
T02 >> 1463192050.74496794 van der Waals (18643.17940s) started
T02 >> 1463192050.85154104 semilocal (3748.42469s) started
T02 << 1463192056.31674695 semilocal (3753.88990s) stopped
T02 >> 1463192056.38337398 redistribute (1901.17380s) started
T02 << 1463192057.31141901 redistribute (1902.10184s) stopped
T02 >> 1463192057.31155705 libvdwxc nonlocal (12870.96357s) started
T02 << 1463192075.77016091 libvdwxc nonlocal (12889.42218s) stopped
T02 >> 1463192075.77023506 redistribute (1902.10188s) started
T02 << 1463192077.84663606 redistribute (1904.17828s) stopped
T02 << 1463192077.84866309 van der Waals (18670.28309s) stopped
T02 << 1463192078.25810409 XC 3D grid (19295.39905s) stopped
T02 >> 1463192078.25815105 Poisson (3367.30142s) started
T02 << 1463192082.74354506 Poisson (3371.78681s) stopped
T02 >> 1463192082.74365902 Hartree integrate/restrict (265.23177s) started
T02 << 1463192082.78045106 Hartree integrate/restrict (265.26857s) stopped
T02 >> 1463192082.78050900 Hartree integrate/restrict (265.26860s) started
T02 << 1463192083.11610699 Hartree integrate/restrict (265.60420s) stopped
T02 >> 1463192083.11618495 Atomic (7807.14243s) started
T02 >> 1463192083.11926293 XC Correction (0.02611s) started
T02 << 1463192083.11928201 XC Correction (0.02613s) stopped
T02 << 1463192096.49198294 Atomic (7820.51823s) stopped
T02 >> 1463192096.49211311 Communicate (7063.38147s) started
T02 << 1463192112.45092607 Communicate (7079.34029s) stopped
T02 << 1463192112.45095706 Hamiltonian (37849.72195s) stopped
T02 >> 1463192112.45097899 LCAO eigensolver (59522.43164s) started
T02 >> 1463192112.45099092 Potential matrix (1234.53605s) started
T02 << 1463192113.86861491 Potential matrix (1235.95367s) stopped
T02 >> 1463192113.86868405 DistributedAtomicCorrection (690.26855s) started
T02 << 1463192114.66521096 DistributedAtomicCorrection (691.06507s) stopped
T02 >> 1463192114.66531897 Distribute overlap matrix (6371.30951s) started
T02 >> 1463192114.66534305 blocked summation (5324.90950s) started
T02 << 1463192122.85974503 blocked summation (5333.10390s) stopped
T02 >> 1463192122.86881304 Scalapack redistribute (1038.09406s) started
T02 << 1463192123.14597988 Scalapack redistribute (1038.37122s) stopped
T02 << 1463192123.14607096 Distribute overlap matrix (6379.79026s) stopped
T02 >> 1463192123.15055108 Blacs Orbital Layouts (48805.74501s) started
T02 >> 1463192123.15906906 General diagonalize (48546.42485s) started
T02 << 1463192180.96988297 General diagonalize (48604.23567s) stopped
T02 >> 1463192180.96993589 Redistribute coefs (4.29643s) started
T02 << 1463192180.97574496 Redistribute coefs (4.30224s) stopped
T02 >> 1463192180.97579908 Send coefs to domains (247.62869s) started
T02 << 1463192181.06525612 Send coefs to domains (247.71815s) stopped
T02 << 1463192181.06581211 Blacs Orbital Layouts (48863.66027s) stopped
T02 >> 1463192181.06585908 Calculate projections (2416.37048s) started
T02 << 1463192183.82107401 Calculate projections (2419.12569s) stopped
T02 << 1463192183.82148790 LCAO eigensolver (59593.80215s) stopped
T02 >> 1463192185.05213594 Density (13194.62180s) started
T02 >> 1463192185.05215192 Pseudo density (10899.14925s) started
T02 >> 1463192185.05452704 Calculate density matrix (9958.30193s) started
T02 << 1463192199.35185695 Calculate density matrix (9972.59926s) stopped
T02 >> 1463192199.35193706 Construct density (926.77565s) started
T02 << 1463192200.67414594 Construct density (928.09786s) stopped
T02 >> 1463192200.68894601 Symmetrize density (0.05733s) started
T02 << 1463192200.68901491 Symmetrize density (0.05739s) stopped
T02 << 1463192200.69099498 Pseudo density (10914.78809s) stopped
T02 >> 1463192200.69106388 Atomic density matrices (2009.47516s) started
T02 << 1463192203.61607099 Atomic density matrices (2012.40017s) stopped
T02 >> 1463192203.61612892 Multipole moments (10.05185s) started
T02 << 1463192203.63389397 Multipole moments (10.06961s) stopped
T02 >> 1463192203.63391995 Normalize (4.44593s) started
T02 << 1463192203.63972592 Normalize (4.45173s) stopped
T02 >> 1463192203.63980699 Mix (271.43924s) started
T02 << 1463192204.12006497 Mix (271.91950s) stopped
T02 << 1463192204.12012696 Density (13213.68979s) stopped
T02 >> 1463192204.12015700 Hamiltonian (37849.72196s) started
T02 >> 1463192204.12017298 vbar (16.86225s) started
T02 << 1463192204.14575410 vbar (16.88783s) stopped
T02 >> 1463192204.14592409 XC 3D grid (19295.39909s) started
T02 >> 1463192204.58942604 van der Waals (18670.28318s) started
T02 >> 1463192204.69446301 semilocal (3753.88996s) started
T02 << 1463192210.07274389 semilocal (3759.26824s) stopped
T02 >> 1463192210.14024305 redistribute (1904.17839s) started
T02 << 1463192211.13153410 redistribute (1905.16968s) stopped
T02 >> 1463192211.13172412 libvdwxc nonlocal (12889.42223s) started
T02 << 1463192229.98171997 libvdwxc nonlocal (12908.27223s) stopped
T02 >> 1463192229.98179197 redistribute (1905.16972s) started
T02 << 1463192232.61567998 redistribute (1907.80361s) stopped
T02 << 1463192232.61685395 van der Waals (18698.31061s) stopped
T02 << 1463192233.04430199 XC 3D grid (19324.29747s) stopped
T02 >> 1463192233.04435396 Poisson (3371.78691s) started
T02 << 1463192237.59866810 Poisson (3376.34122s) stopped
T02 >> 1463192237.59874296 Hartree integrate/restrict (265.60423s) started
T02 << 1463192237.63985991 Hartree integrate/restrict (265.64535s) stopped
T02 >> 1463192237.63991809 Hartree integrate/restrict (265.64539s) started
T02 << 1463192237.96879601 Hartree integrate/restrict (265.97426s) stopped
T02 >> 1463192237.96888494 Atomic (7820.51825s) started
T02 >> 1463192237.97244096 XC Correction (0.02614s) started
T02 << 1463192237.97247195 XC Correction (0.02617s) stopped
T02 << 1463192251.09378004 Atomic (7833.64314s) stopped
T02 >> 1463192251.09393311 Communicate (7079.34031s) started
T02 << 1463192267.46451402 Communicate (7095.71089s) stopped
T02 << 1463192267.46455693 Hamiltonian (37913.06636s) stopped
T02 >> 1463192267.46458411 LCAO eigensolver (59593.80217s) started
T02 >> 1463192267.46459699 Potential matrix (1235.95371s) started
T02 << 1463192268.88277888 Potential matrix (1237.37189s) stopped
T02 >> 1463192268.88286591 DistributedAtomicCorrection (691.06511s) started
T02 << 1463192269.70911193 DistributedAtomicCorrection (691.89136s) stopped
T02 >> 1463192269.70925689 Distribute overlap matrix (6379.79027s) started
T02 >> 1463192269.70928311 blocked summation (5333.10393s) started
T02 << 1463192277.78127098 blocked summation (5341.17592s) stopped
T02 >> 1463192277.79066801 Scalapack redistribute (1038.37128s) started
T02 << 1463192278.07149100 Scalapack redistribute (1038.65210s) stopped
T02 << 1463192278.07159305 Distribute overlap matrix (6388.15261s) stopped
T02 >> 1463192278.07583094 Blacs Orbital Layouts (48863.66029s) started
T02 >> 1463192278.08417892 General diagonalize (48604.23571s) started
T02 << 1463192336.19169807 General diagonalize (48662.34323s) stopped
T02 >> 1463192336.19175100 Redistribute coefs (4.30228s) started
T02 << 1463192336.19705391 Redistribute coefs (4.30758s) stopped
T02 >> 1463192336.19710302 Send coefs to domains (247.71820s) started
T02 << 1463192337.22626090 Send coefs to domains (248.74735s) stopped
T02 << 1463192337.22670889 Blacs Orbital Layouts (48922.81117s) stopped
T02 >> 1463192337.22675109 Calculate projections (2419.12575s) started
T02 << 1463192339.99028993 Calculate projections (2421.88929s) stopped
T02 << 1463192339.99052000 LCAO eigensolver (59666.32811s) stopped
T02 << 1463192341.18907189 SCF-cycle (111840.93790s) stopped
T02 >> 1463192345.66609097 Force calculation (14566.62802s) started
T02 >> 1463192345.66612411 LCAO forces (11726.13142s) started
T02 >> 1463192345.66646004 Initial (0.00381s) started
T02 << 1463192345.66647100 Initial (0.00382s) stopped
T02 >> 1463192345.67434502 Get density matrix (6243.56181s) started
T02 << 1463192354.89325809 Get density matrix (6252.78072s) stopped
T02 >> 1463192354.89330506 Potential (1618.75721s) started
T02 << 1463192364.41065311 Potential (1628.27456s) stopped
T02 >> 1463192364.41071296 Get density matrix (6252.78076s) started
T02 << 1463192392.52093410 Get density matrix (6280.89098s) stopped
T02 >> 1463192392.52099109 Prepare TCI loop (487.67789s) started
T02 >> 1463192392.52145100 Get neighbors (366.99119s) started
T02 << 1463192394.64316702 Get neighbors (369.11291s) stopped
T02 >> 1463192394.64423203 broadcast dH (120.48906s) started
T02 << 1463192396.09308696 broadcast dH (121.93792s) stopped
T02 << 1463192396.09313107 Prepare TCI loop (491.25003s) stopped
T02 >> 1463192396.09314990 Not so complicated loop (1082.50330s) started
T02 << 1463192402.43529296 Not so complicated loop (1088.84544s) stopped
T02 >> 1463192402.56331491 Complicated loop (2267.37209s) started
T02 << 1463192416.06217003 Complicated loop (2280.87095s) stopped
T02 >> 1463192416.07794404 Wait for sum (0.01837s) started
T02 << 1463192416.07804704 Wait for sum (0.01847s) stopped
T02 << 1463192416.07806301 LCAO forces (11796.54336s) stopped
T02 << 1463192434.75833797 Force calculation (14655.72026s) stopped
T02 >> 1463192434.77735710 Initialization (25604.95993s) started
T02 << 1463192434.77754211 Initialization (25604.96011s) stopped
T02 >> 1463192434.77781606 Initialization (25604.96013s) started
T02 << 1463192434.77795410 Initialization (25604.96027s) stopped
T02 >> 1463192434.77809000 Initialization (25604.96028s) started
T02 << 1463192434.77822590 Initialization (25604.96042s) stopped
T02 >> 1463192455.09693098 Initialization (25604.96044s) started
T02 >> 1463192455.25420094 Basic WFS set positions (26.11170s) started
T02 >> 1463192455.25422597 Redistribute (0.06023s) started
T02 << 1463192455.25436211 Redistribute (0.06036s) stopped
T02 << 1463192455.44276404 Basic WFS set positions (26.30026s) stopped
T02 >> 1463192455.44281912 Basis functions set positions (392.44288s) started
T02 << 1463192458.05801201 Basis functions set positions (395.05807s) stopped
T02 >> 1463192458.06251788 TCI: Calculate S, T, P (3708.77714s) started
T02 << 1463192481.43140697 TCI: Calculate S, T, P (3732.14603s) stopped
T02 >> 1463192481.43152308 blocked summation (7738.33367s) started
T02 << 1463192542.28989697 blocked summation (7799.19204s) stopped
T02 >> 1463192542.29916811 Scalapack redistribute (848.19007s) started
T02 << 1463192549.62638307 Scalapack redistribute (855.51729s) stopped
T02 >> 1463192549.62752199 blocked summation (7799.19208s) started
T02 << 1463192550.57329798 blocked summation (7800.13786s) stopped
T02 >> 1463192550.58313799 Scalapack redistribute (855.51733s) started
T02 << 1463192550.96222401 Scalapack redistribute (855.89642s) stopped
T02 >> 1463192550.96449709 Redistribute (0.25255s) started
T02 << 1463192550.96528602 Redistribute (0.25334s) stopped
T02 >> 1463192552.89110398 Redistribute (0.25336s) started
T02 << 1463192552.89173603 Redistribute (0.25399s) stopped
T02 >> 1463192552.90428591 LCAO WFS Initialize (12548.31223s) started
T02 >> 1463192552.90436006 Density initialize from wavefunctions (2426.16405s) started
T02 >> 1463192552.91012311 Calculate density matrix (1664.09284s) started
T02 << 1463192562.80319691 Calculate density matrix (1673.98592s) stopped
T02 >> 1463192562.80325294 Construct density (222.53212s) started
T02 << 1463192564.11844110 Construct density (223.84731s) stopped
T02 >> 1463192564.13223004 Symmetrize density (0.01357s) started
T02 << 1463192564.13228512 Symmetrize density (0.01363s) stopped
T02 << 1463192567.51889300 Density initialize from wavefunctions (2440.77858s) stopped
T02 >> 1463192567.51922488 Hamiltonian (10121.10942s) started
T02 >> 1463192567.51924205 vbar (4.06501s) started
T02 << 1463192567.54422402 vbar (4.08999s) stopped
T02 >> 1463192567.54437709 XC 3D grid (4666.65079s) started
T02 >> 1463192568.00548005 van der Waals (4515.07135s) started
T02 >> 1463192568.10921311 semilocal (916.62035s) started
T02 << 1463192573.53972006 semilocal (922.05085s) stopped
T02 >> 1463192573.61199903 redistribute (448.75853s) started
T02 << 1463192574.55632901 redistribute (449.70286s) stopped
T02 >> 1463192574.55637407 libvdwxc nonlocal (3120.01718s) started
T02 << 1463192593.50698495 libvdwxc nonlocal (3138.96779s) stopped
T02 >> 1463192593.50705099 redistribute (449.70289s) started
T02 << 1463192595.45682502 redistribute (451.65266s) stopped
T02 << 1463192595.45782304 van der Waals (4542.52369s) stopped
T02 << 1463192595.88872409 XC 3D grid (4694.99514s) stopped
T02 >> 1463192595.88878393 Poisson (1675.05366s) started
T02 << 1463192605.53948998 Poisson (1684.70437s) stopped
T02 >> 1463192605.53959107 Hartree integrate/restrict (64.55152s) started
T02 << 1463192605.57715201 Hartree integrate/restrict (64.58908s) stopped
T02 >> 1463192605.57721806 Hartree integrate/restrict (64.58913s) started
T02 << 1463192605.92059803 Hartree integrate/restrict (64.93251s) stopped
T02 >> 1463192605.92068291 Atomic (1966.81075s) started
T02 >> 1463192605.92445803 XC Correction (0.00666s) started
T02 << 1463192605.92448401 XC Correction (0.00668s) stopped
T02 << 1463192619.18003988 Atomic (1980.07010s) stopped
T02 >> 1463192619.18023896 Communicate (1743.88841s) started
T02 << 1463192635.08771396 Communicate (1759.79589s) stopped
T02 << 1463192635.08775401 Hamiltonian (10188.67795s) stopped
T02 << 1463192635.08776808 LCAO WFS Initialize (12630.49572s) stopped
T02 << 1463192635.10044098 Initialization (25784.96395s) stopped
T02 >> 1463192635.12836790 SCF-cycle (111840.93792s) started
T02 >> 1463192635.12842607 LCAO eigensolver (59666.32813s) started
T02 >> 1463192635.12843895 Potential matrix (1237.37194s) started
T02 << 1463192636.54281092 Potential matrix (1238.78631s) stopped
T02 >> 1463192636.54289508 DistributedAtomicCorrection (691.89140s) started
T02 << 1463192637.35137606 DistributedAtomicCorrection (692.69988s) stopped
T02 >> 1463192637.35148597 Distribute overlap matrix (6388.15262s) started
T02 >> 1463192637.35150790 blocked summation (5341.17596s) started
T02 << 1463192645.38487101 blocked summation (5349.20932s) stopped
T02 >> 1463192645.39457011 Scalapack redistribute (1038.65216s) started
T02 << 1463192645.68433094 Scalapack redistribute (1038.94192s) stopped
T02 << 1463192645.68440509 Distribute overlap matrix (6396.48554s) stopped
T02 >> 1463192645.68936396 Blacs Orbital Layouts (48922.81119s) started
T02 >> 1463192645.69723010 General diagonalize (48662.34327s) started
T02 << 1463192702.75877094 General diagonalize (48719.40481s) stopped
T02 >> 1463192702.75881505 Redistribute coefs (4.30762s) started
T02 << 1463192702.76358891 Redistribute coefs (4.31240s) stopped
T02 >> 1463192702.76363707 Send coefs to domains (248.74740s) started
T02 << 1463192703.09153795 Send coefs to domains (249.07530s) stopped
T02 << 1463192703.09179807 Blacs Orbital Layouts (48980.21362s) stopped
T02 >> 1463192703.09183502 Calculate projections (2421.88934s) started
T02 << 1463192705.84505296 Calculate projections (2424.64256s) stopped
T02 << 1463192705.84538388 LCAO eigensolver (59737.04509s) stopped
T02 >> 1463192707.05041003 Density (13213.68980s) started
T02 >> 1463192707.05042410 Pseudo density (10914.78814s) started
T02 >> 1463192707.05355406 Calculate density matrix (9972.59932s) started
T02 << 1463192721.56202698 Calculate density matrix (9987.10779s) stopped
T02 >> 1463192721.56211710 Construct density (928.09792s) started
T02 << 1463192722.87754393 Construct density (929.41335s) stopped
T02 >> 1463192722.89175797 Symmetrize density (0.05741s) started
T02 << 1463192722.89181304 Symmetrize density (0.05747s) stopped
T02 << 1463192722.89369392 Pseudo density (10930.63141s) stopped
T02 >> 1463192722.89375091 Atomic density matrices (2012.40020s) started
T02 << 1463192725.80209708 Atomic density matrices (2015.30854s) stopped
T02 >> 1463192725.80214691 Multipole moments (10.06963s) started
T02 << 1463192725.82031488 Multipole moments (10.08780s) stopped
T02 >> 1463192725.82033896 Normalize (4.45179s) started
T02 << 1463192725.82602096 Normalize (4.45747s) stopped
T02 >> 1463192725.82612896 Mix (271.91956s) started
T02 << 1463192726.20295310 Mix (272.29638s) stopped
T02 << 1463192726.20300889 Density (13232.84240s) stopped
T02 >> 1463192726.20303702 Hamiltonian (37913.06637s) started
T02 >> 1463192726.20305204 vbar (16.88792s) started
T02 << 1463192726.22231793 vbar (16.90719s) stopped
T02 >> 1463192726.22244501 XC 3D grid (19324.29750s) started
T02 >> 1463192726.69046402 van der Waals (18698.31063s) started
T02 >> 1463192726.79334593 semilocal (3759.26838s) started
T02 << 1463192732.12950492 semilocal (3764.60453s) stopped
T02 >> 1463192732.20173907 redistribute (1907.80368s) started
T02 << 1463192733.27006006 redistribute (1908.87200s) stopped
T02 >> 1463192733.27018595 libvdwxc nonlocal (12908.27227s) started
T02 << 1463192751.21423101 libvdwxc nonlocal (12926.21632s) stopped
T02 >> 1463192751.21429992 redistribute (1908.87203s) started
T02 << 1463192753.08465409 redistribute (1910.74239s) stopped
T02 << 1463192753.08577800 van der Waals (18724.70595s) stopped
T02 << 1463192753.51031494 XC 3D grid (19351.58537s) stopped
T02 >> 1463192753.51035595 Poisson (3376.34127s) started
T02 << 1463192757.93467402 Poisson (3380.76559s) stopped
T02 >> 1463192757.93477106 Hartree integrate/restrict (265.97430s) started
T02 << 1463192757.97233200 Hartree integrate/restrict (266.01186s) stopped
T02 >> 1463192757.97239089 Hartree integrate/restrict (266.01190s) started
T02 << 1463192758.31943798 Hartree integrate/restrict (266.35895s) stopped
T02 >> 1463192758.31951308 Atomic (7833.64317s) started
T02 >> 1463192758.32252407 XC Correction (0.02618s) started
T02 << 1463192758.32254410 XC Correction (0.02620s) stopped
T02 << 1463192771.59876299 Atomic (7846.92242s) stopped
T02 >> 1463192771.59890890 Communicate (7095.71092s) started
T02 << 1463192787.67950296 Communicate (7111.79151s) stopped
T02 << 1463192787.67953992 Hamiltonian (37974.54287s) stopped
T02 >> 1463192787.67956495 LCAO eigensolver (59737.04510s) started
T02 >> 1463192787.67957807 Potential matrix (1238.78636s) started
T02 << 1463192789.10538697 Potential matrix (1240.21217s) stopped
T02 >> 1463192789.10546899 DistributedAtomicCorrection (692.69992s) started
T02 << 1463192789.90909600 DistributedAtomicCorrection (693.50355s) stopped
T02 >> 1463192789.90920591 Distribute overlap matrix (6396.48556s) started
T02 >> 1463192789.90922904 blocked summation (5349.20935s) started
T02 << 1463192797.90098691 blocked summation (5357.20111s) stopped
T02 >> 1463192797.91052699 Scalapack redistribute (1038.94196s) started
T02 << 1463192798.20447493 Scalapack redistribute (1039.23590s) stopped
T02 << 1463192798.20454097 Distribute overlap matrix (6404.78089s) stopped
T02 >> 1463192798.20948601 Blacs Orbital Layouts (48980.21364s) started
T02 >> 1463192798.21752810 General diagonalize (48719.40485s) started
T02 << 1463192854.70607209 General diagonalize (48775.89339s) stopped
T02 >> 1463192854.70611501 Redistribute coefs (4.31243s) started
T02 << 1463192854.71065807 Redistribute coefs (4.31697s) stopped
T02 >> 1463192854.71069694 Send coefs to domains (249.07533s) started
T02 << 1463192855.67718792 Send coefs to domains (250.04182s) stopped
T02 << 1463192855.67742991 Blacs Orbital Layouts (49037.68159s) stopped
T02 >> 1463192855.67748499 Calculate projections (2424.64261s) started
T02 << 1463192858.42831492 Calculate projections (2427.39344s) stopped
T02 << 1463192858.42849898 LCAO eigensolver (59807.79404s) stopped
T02 >> 1463192859.63323212 Density (13232.84241s) started
T02 >> 1463192859.63324690 Pseudo density (10930.63146s) started
T02 >> 1463192859.63595009 Calculate density matrix (9987.10786s) started
T02 << 1463192874.00183392 Calculate density matrix (10001.47375s) stopped
T02 >> 1463192874.00189495 Construct density (929.41339s) started
T02 << 1463192875.31399989 Construct density (930.72550s) stopped
T02 >> 1463192875.32827306 Symmetrize density (0.05749s) started
T02 << 1463192875.32832909 Symmetrize density (0.05754s) stopped
T02 << 1463192875.33023190 Pseudo density (10946.32844s) stopped
T02 >> 1463192875.33028889 Atomic density matrices (2015.30857s) started
T02 << 1463192878.23818588 Atomic density matrices (2018.21646s) stopped
T02 >> 1463192878.23823690 Multipole moments (10.08781s) started
T02 << 1463192878.25606704 Multipole moments (10.10564s) stopped
T02 >> 1463192878.25609112 Normalize (4.45756s) started
T02 << 1463192878.26186609 Normalize (4.46333s) stopped
T02 >> 1463192878.26195598 Mix (272.29643s) started
T02 << 1463192878.62791300 Mix (272.66239s) stopped
T02 << 1463192878.62800503 Density (13251.83719s) stopped
T02 >> 1463192878.62804198 Hamiltonian (37974.54289s) started
T02 >> 1463192878.62806106 vbar (16.90726s) started
T02 << 1463192878.65628004 vbar (16.93548s) stopped
T02 >> 1463192878.65638089 XC 3D grid (19351.58541s) started
T02 >> 1463192879.14103794 van der Waals (18724.70597s) started
T02 >> 1463192879.24500394 semilocal (3764.60464s) started
T02 << 1463192884.60164309 semilocal (3769.96128s) stopped
T02 >> 1463192884.67483211 redistribute (1910.74242s) started
T02 << 1463192885.71841097 redistribute (1911.78600s) stopped
T02 >> 1463192885.71853709 libvdwxc nonlocal (12926.21637s) started
T02 << 1463192904.14062190 libvdwxc nonlocal (12944.63845s) stopped
T02 >> 1463192904.14070511 redistribute (1911.78604s) started
T02 << 1463192906.01125503 redistribute (1913.65658s) stopped
T02 << 1463192906.01249290 van der Waals (18751.57743s) stopped
T02 << 1463192906.43684196 XC 3D grid (19379.36587s) stopped
T02 >> 1463192906.43688512 Poisson (3380.76566s) started
T02 << 1463192910.99294806 Poisson (3385.32173s) stopped
T02 >> 1463192910.99304891 Hartree integrate/restrict (266.35898s) started
T02 << 1463192911.03066611 Hartree integrate/restrict (266.39660s) stopped
T02 >> 1463192911.03079605 Hartree integrate/restrict (266.39669s) started
T02 << 1463192911.36272502 Hartree integrate/restrict (266.72862s) stopped
T02 >> 1463192911.36279702 Atomic (7846.92245s) started
T02 >> 1463192911.36560893 XC Correction (0.02622s) started
T02 << 1463192911.36563611 XC Correction (0.02624s) stopped
T02 << 1463192924.59696507 Atomic (7860.15662s) stopped
T02 >> 1463192924.59709001 Communicate (7111.79154s) started
T02 << 1463192940.53180194 Communicate (7127.72625s) stopped
T02 << 1463192940.53182912 Hamiltonian (38036.44667s) stopped
T02 >> 1463192940.53185010 LCAO eigensolver (59807.79405s) started
T02 >> 1463192940.53186202 Potential matrix (1240.21222s) started
T02 << 1463192941.96122694 Potential matrix (1241.64158s) stopped
T02 >> 1463192941.96131611 DistributedAtomicCorrection (693.50358s) started
T02 << 1463192942.75040293 DistributedAtomicCorrection (694.29267s) stopped
T02 >> 1463192942.75050712 Distribute overlap matrix (6404.78090s) started
T02 >> 1463192942.75053000 blocked summation (5357.20114s) started
T02 << 1463192950.78695393 blocked summation (5365.23756s) stopped
T02 >> 1463192950.79613400 Scalapack redistribute (1039.23594s) started
T02 << 1463192951.08809304 Scalapack redistribute (1039.52790s) stopped
T02 << 1463192951.08818412 Distribute overlap matrix (6413.11858s) stopped
T02 >> 1463192951.09255910 Blacs Orbital Layouts (49037.68160s) started
T02 >> 1463192951.10083795 General diagonalize (48775.89343s) started
T02 << 1463193006.83825707 General diagonalize (48831.63085s) stopped
T02 >> 1463193006.83829999 Redistribute coefs (4.31700s) started
T02 << 1463193006.84298301 Redistribute coefs (4.32169s) stopped
T02 >> 1463193006.84302902 Send coefs to domains (250.04185s) started
T02 << 1463193007.05597591 Send coefs to domains (250.25480s) stopped
T02 << 1463193007.05618501 Blacs Orbital Layouts (49093.64523s) stopped
T02 >> 1463193007.05622196 Calculate projections (2427.39349s) started
T02 << 1463193009.81052399 Calculate projections (2430.14779s) stopped
T02 << 1463193009.81070709 LCAO eigensolver (59877.07291s) stopped
T02 >> 1463193011.02006292 Density (13251.83721s) started
T02 >> 1463193011.02007699 Pseudo density (10946.32849s) started
T02 >> 1463193011.02293205 Calculate density matrix (10001.47379s) started
T02 << 1463193025.37841392 Calculate density matrix (10015.82927s) stopped
T02 >> 1463193025.37846708 Construct density (930.72555s) started
T02 << 1463193026.69404697 Construct density (932.04113s) stopped
T02 >> 1463193026.70811892 Symmetrize density (0.05756s) started
T02 << 1463193026.70817399 Symmetrize density (0.05761s) stopped
T02 << 1463193026.71003103 Pseudo density (10962.01844s) stopped
T02 >> 1463193026.71008897 Atomic density matrices (2018.21649s) started
T02 << 1463193029.62284088 Atomic density matrices (2021.12924s) stopped
T02 >> 1463193029.62289190 Multipole moments (10.10566s) started
T02 << 1463193029.64050293 Multipole moments (10.12327s) stopped
T02 >> 1463193029.64052701 Normalize (4.46341s) started
T02 << 1463193029.64627790 Normalize (4.46916s) stopped
T02 >> 1463193029.64636993 Mix (272.66248s) started
T02 << 1463193030.01659608 Mix (273.03271s) stopped
T02 << 1463193030.01663995 Density (13270.83378s) stopped
T02 >> 1463193030.01666999 Hamiltonian (38036.44668s) started
T02 >> 1463193030.01668692 vbar (16.93553s) started
T02 << 1463193030.03900194 vbar (16.95785s) stopped
T02 >> 1463193030.03911209 XC 3D grid (19379.36590s) started
T02 >> 1463193030.53344488 van der Waals (18751.57745s) started
T02 >> 1463193030.63560700 semilocal (3769.96132s) started
T02 << 1463193036.01403999 semilocal (3775.33975s) stopped
T02 >> 1463193036.08337903 redistribute (1913.65664s) started
T02 << 1463193037.08084798 redistribute (1914.65411s) stopped
T02 >> 1463193037.08097601 libvdwxc nonlocal (12944.63852s) started
T02 << 1463193055.19993401 libvdwxc nonlocal (12962.75748s) stopped
T02 >> 1463193055.20000410 redistribute (1914.65414s) started
T02 << 1463193057.99732208 redistribute (1917.45146s) stopped
T02 << 1463193057.99853992 van der Waals (18779.04255s) stopped
T02 << 1463193058.42730904 XC 3D grid (19407.75410s) stopped
T02 >> 1463193058.42736697 Poisson (3385.32181s) started
T02 << 1463193062.86303711 Poisson (3389.75748s) stopped
T02 >> 1463193062.86310601 Hartree integrate/restrict (266.72865s) started
T02 << 1463193062.90758705 Hartree integrate/restrict (266.77313s) stopped
T02 >> 1463193062.90763593 Hartree integrate/restrict (266.77317s) started
T02 << 1463193063.25600195 Hartree integrate/restrict (267.12153s) stopped
T02 >> 1463193063.25611711 Atomic (7860.15664s) started
T02 >> 1463193063.25938797 XC Correction (0.02626s) started
T02 << 1463193063.25940394 XC Correction (0.02627s) stopped
T02 << 1463193076.42863202 Atomic (7873.32916s) stopped
T02 >> 1463193076.42879295 Communicate (7127.72627s) started
T02 << 1463193092.22743011 Communicate (7143.52490s) stopped
T02 << 1463193092.22747111 Hamiltonian (38098.65748s) stopped
T02 >> 1463193092.22749805 LCAO eigensolver (59877.07293s) started
T02 >> 1463193092.22751188 Potential matrix (1241.64163s) started
T02 << 1463193093.65006590 Potential matrix (1243.06419s) stopped
T02 >> 1463193093.65015292 DistributedAtomicCorrection (694.29270s) started
T02 << 1463193094.45727992 DistributedAtomicCorrection (695.09983s) stopped
T02 >> 1463193094.45742297 Distribute overlap matrix (6413.11859s) started
T02 >> 1463193094.45744801 blocked summation (5365.23760s) started
T02 << 1463193102.62330103 blocked summation (5373.40345s) stopped
T02 >> 1463193102.63299608 Scalapack redistribute (1039.52795s) started
T02 << 1463193102.91112590 Scalapack redistribute (1039.80608s) stopped
T02 << 1463193102.91123509 Distribute overlap matrix (6421.57241s) stopped
T02 >> 1463193102.91597295 Blacs Orbital Layouts (49093.64525s) started
T02 >> 1463193102.92361212 General diagonalize (48831.63088s) started
T02 << 1463193160.14367390 General diagonalize (48888.85095s) stopped
T02 >> 1463193160.14372706 Redistribute coefs (4.32172s) started
T02 << 1463193160.14905596 Redistribute coefs (4.32705s) stopped
T02 >> 1463193160.14911890 Send coefs to domains (250.25483s) started
T02 << 1463193160.27502894 Send coefs to domains (250.38074s) stopped
T02 << 1463193160.27525091 Blacs Orbital Layouts (49151.00453s) stopped
T02 >> 1463193160.27529693 Calculate projections (2430.14783s) started
T02 << 1463193163.03695989 Calculate projections (2432.90950s) stopped
T02 << 1463193163.03730798 LCAO eigensolver (59947.88274s) stopped
T02 >> 1463193164.23098803 Density (13270.83380s) started
T02 >> 1463193164.23100495 Pseudo density (10962.01849s) started
T02 >> 1463193164.23388910 Calculate density matrix (10015.82931s) started
T02 << 1463193179.91488004 Calculate density matrix (10031.51030s) stopped
T02 >> 1463193179.91497111 Construct density (932.04118s) started
T02 << 1463193181.23774505 Construct density (933.36395s) stopped
T02 >> 1463193181.25418901 Symmetrize density (0.05763s) started
T02 << 1463193181.25426006 Symmetrize density (0.05770s) stopped
T02 << 1463193181.25655007 Pseudo density (10979.04403s) stopped
T02 >> 1463193181.25661492 Atomic density matrices (2021.12927s) started
T02 << 1463193184.17867899 Atomic density matrices (2024.05133s) stopped
T02 >> 1463193184.17873597 Multipole moments (10.12329s) started
T02 << 1463193184.19640088 Multipole moments (10.14095s) stopped
T02 >> 1463193184.19642591 Normalize (4.46923s) started
T02 << 1463193184.20282292 Normalize (4.47563s) stopped
T02 >> 1463193184.20287991 Mix (273.03275s) started
T02 << 1463193184.64101410 Mix (273.47088s) stopped
T02 << 1463193184.64107203 Density (13291.24388s) stopped
T02 >> 1463193184.64109993 Hamiltonian (38098.65750s) started
T02 >> 1463193184.64111590 vbar (16.95791s) started
T02 << 1463193184.66766500 vbar (16.98446s) stopped
T02 >> 1463193184.66784096 XC 3D grid (19407.75414s) started
T02 >> 1463193185.13341403 van der Waals (18779.04261s) started
T02 >> 1463193185.24048710 semilocal (3775.33980s) started
T02 << 1463193190.66392708 semilocal (3780.76324s) stopped
T02 >> 1463193190.73002505 redistribute (1917.45152s) started
T02 << 1463193191.67681789 redistribute (1918.39832s) stopped
T02 >> 1463193191.67700005 libvdwxc nonlocal (12962.75753s) started
T02 << 1463193210.77892399 libvdwxc nonlocal (12981.85945s) stopped
T02 >> 1463193210.77900410 redistribute (1918.39836s) started
T02 << 1463193212.44261909 redistribute (1920.06197s) stopped
T02 << 1463193212.44499397 van der Waals (18806.35419s) stopped
T02 << 1463193212.86039305 XC 3D grid (19435.94670s) stopped
T02 >> 1463193212.86044407 Poisson (3389.75753s) started
T02 << 1463193217.29407191 Poisson (3394.19116s) stopped
T02 >> 1463193217.29417801 Hartree integrate/restrict (267.12159s) started
T02 << 1463193217.34007192 Hartree integrate/restrict (267.16749s) stopped
T02 >> 1463193217.34012794 Hartree integrate/restrict (267.16752s) started
T02 << 1463193217.69639802 Hartree integrate/restrict (267.52379s) stopped
T02 >> 1463193217.69648290 Atomic (7873.32919s) started
T02 >> 1463193217.70010900 XC Correction (0.02628s) started
T02 << 1463193217.70013905 XC Correction (0.02631s) stopped
T02 << 1463193230.66589689 Atomic (7886.29860s) stopped
T02 >> 1463193230.66605496 Communicate (7143.52493s) started
T02 << 1463193247.19974399 Communicate (7160.05862s) stopped
T02 << 1463193247.19978595 Hamiltonian (38161.21618s) stopped
T02 >> 1463193247.19981289 LCAO eigensolver (59947.88276s) started
T02 >> 1463193247.19982600 Potential matrix (1243.06424s) started
T02 << 1463193248.62909603 Potential matrix (1244.49351s) stopped
T02 >> 1463193248.62918496 DistributedAtomicCorrection (695.09987s) started
T02 << 1463193249.44224501 DistributedAtomicCorrection (695.91293s) stopped
T02 >> 1463193249.44239593 Distribute overlap matrix (6421.57242s) started
T02 >> 1463193249.44242191 blocked summation (5373.40349s) started
T02 << 1463193257.36979795 blocked summation (5381.33086s) stopped
T02 >> 1463193257.37914896 Scalapack redistribute (1039.80614s) started
T02 << 1463193257.65138292 Scalapack redistribute (1040.07838s) stopped
T02 << 1463193257.65150404 Distribute overlap matrix (6429.78153s) stopped
T02 >> 1463193257.65693808 Blacs Orbital Layouts (49151.00455s) started
T02 >> 1463193257.66467094 General diagonalize (48888.85099s) started
T02 << 1463193315.94569397 General diagonalize (48947.13201s) stopped
T02 >> 1463193315.94574809 Redistribute coefs (4.32710s) started
T02 << 1463193315.95134306 Redistribute coefs (4.33270s) stopped
T02 >> 1463193315.95139503 Send coefs to domains (250.38081s) started
T02 << 1463193316.23738790 Send coefs to domains (250.66681s) stopped
T02 << 1463193316.23762393 Blacs Orbital Layouts (49209.58523s) stopped
T02 >> 1463193316.23767090 Calculate projections (2432.90955s) started
T02 << 1463193318.99656510 Calculate projections (2435.66845s) stopped
T02 << 1463193318.99690700 LCAO eigensolver (60019.67985s) stopped
T02 << 1463193320.23254609 SCF-cycle (112526.04209s) stopped
T02 >> 1463193324.65993309 Force calculation (14655.72029s) started
T02 >> 1463193324.65997195 LCAO forces (11796.54337s) started
T02 >> 1463193324.66031599 Initial (0.00383s) started
T02 << 1463193324.66032696 Initial (0.00384s) stopped
T02 >> 1463193324.66803408 Get density matrix (6280.89101s) started
T02 << 1463193334.91369295 Get density matrix (6291.13667s) stopped
T02 >> 1463193334.91375494 Potential (1628.27460s) started
T02 << 1463193344.51269007 Potential (1637.87354s) stopped
T02 >> 1463193344.51276493 Get density matrix (6291.13672s) started
T02 << 1463193373.45900202 Get density matrix (6320.08296s) stopped
T02 >> 1463193373.45906997 Prepare TCI loop (491.25005s) started
T02 >> 1463193373.45958090 Get neighbors (369.11296s) started
T02 << 1463193375.87348700 Get neighbors (371.52687s) stopped
T02 >> 1463193375.87488008 broadcast dH (121.93795s) started
T02 << 1463193377.08538890 broadcast dH (123.14846s) stopped
T02 << 1463193377.08544111 Prepare TCI loop (494.87642s) stopped
T02 >> 1463193377.08546209 Not so complicated loop (1088.84548s) started
T02 << 1463193383.84549904 Not so complicated loop (1095.60552s) stopped
T02 >> 1463193384.00120997 Complicated loop (2280.87098s) started
T02 << 1463193398.16003609 Complicated loop (2295.02981s) stopped
T02 >> 1463193398.17409706 Wait for sum (0.01848s) started
T02 << 1463193398.17420697 Wait for sum (0.01859s) stopped
T02 << 1463193398.17422199 LCAO forces (11870.05762s) stopped
T02 << 1463193414.35953593 Force calculation (14745.41989s) stopped
T02 >> 1463193414.37983608 Initialization (25784.96397s) started
T02 << 1463193414.38003492 Initialization (25784.96417s) stopped
T02 >> 1463193414.38030410 Initialization (25784.96419s) started
T02 << 1463193414.38044000 Initialization (25784.96432s) stopped
T02 >> 1463193414.38057303 Initialization (25784.96434s) started
T02 << 1463193414.38071203 Initialization (25784.96448s) stopped
T02 >> 1463193434.64889598 Initialization (25784.96450s) started
T02 >> 1463193434.80911994 Basic WFS set positions (26.30029s) started
T02 >> 1463193434.80914688 Redistribute (0.06038s) started
T02 << 1463193434.80928111 Redistribute (0.06051s) stopped
T02 << 1463193434.99757290 Basic WFS set positions (26.48875s) stopped
T02 >> 1463193434.99762988 Basis functions set positions (395.05810s) started
T02 << 1463193437.62273002 Basis functions set positions (397.68320s) stopped
T02 >> 1463193437.62800789 TCI: Calculate S, T, P (3732.14607s) started
T02 << 1463193461.39301205 TCI: Calculate S, T, P (3755.91107s) stopped
T02 >> 1463193461.39315891 blocked summation (7800.13789s) started
T02 << 1463193524.16603208 blocked summation (7862.91077s) stopped
T02 >> 1463193524.17522693 Scalapack redistribute (855.89645s) started
T02 << 1463193528.10346103 Scalapack redistribute (859.82468s) stopped
T02 >> 1463193528.10454297 blocked summation (7862.91081s) started
T02 << 1463193529.09193707 blocked summation (7863.89820s) stopped
T02 >> 1463193529.10177708 Scalapack redistribute (859.82474s) started
T02 << 1463193529.46377611 Scalapack redistribute (860.18674s) stopped
T02 >> 1463193529.46627998 Redistribute (0.25401s) started
T02 << 1463193529.46710706 Redistribute (0.25484s) stopped
T02 >> 1463193531.40077806 Redistribute (0.25485s) started
T02 << 1463193531.40151691 Redistribute (0.25559s) stopped
T02 >> 1463193531.42033911 LCAO WFS Initialize (12630.49573s) started
T02 >> 1463193531.42042899 Density initialize from wavefunctions (2440.77863s) started
T02 >> 1463193531.42542911 Calculate density matrix (1673.98596s) started
T02 << 1463193541.35950899 Calculate density matrix (1683.92004s) stopped
T02 >> 1463193541.35957694 Construct density (223.84736s) started
T02 << 1463193542.68050790 Construct density (225.16829s) stopped
T02 >> 1463193542.69478607 Symmetrize density (0.01364s) started
T02 << 1463193542.69485497 Symmetrize density (0.01371s) stopped
T02 << 1463193546.04360390 Density initialize from wavefunctions (2455.40180s) stopped
T02 >> 1463193546.04403305 Hamiltonian (10188.67796s) started
T02 >> 1463193546.04405093 vbar (4.09008s) started
T02 << 1463193546.07163405 vbar (4.11766s) stopped
T02 >> 1463193546.07174993 XC 3D grid (4694.99519s) started
T02 >> 1463193546.47828007 van der Waals (4542.52371s) started
T02 >> 1463193546.58873892 semilocal (922.05095s) started
T02 << 1463193552.08481407 semilocal (927.54702s) stopped
T02 >> 1463193552.15381908 redistribute (451.65272s) started
T02 << 1463193553.05303001 redistribute (452.55193s) stopped
T02 >> 1463193553.05320597 libvdwxc nonlocal (3138.96784s) started
T02 << 1463193571.62892008 libvdwxc nonlocal (3157.54355s) stopped
T02 >> 1463193571.62899494 redistribute (452.55197s) started
T02 << 1463193573.43522596 redistribute (454.35820s) stopped
T02 << 1463193573.43663001 van der Waals (4569.48206s) stopped
T02 << 1463193573.85877800 XC 3D grid (4722.78221s) stopped
T02 >> 1463193573.85882807 Poisson (1684.70445s) started
T02 << 1463193583.30902100 Poisson (1694.15465s) stopped
T02 >> 1463193583.30910301 Hartree integrate/restrict (64.93255s) started
T02 << 1463193583.35043097 Hartree integrate/restrict (64.97388s) stopped
T02 >> 1463193583.35050106 Hartree integrate/restrict (64.97392s) started
T02 << 1463193583.68215799 Hartree integrate/restrict (65.30558s) stopped
T02 >> 1463193583.68224692 Atomic (1980.07013s) started
T02 >> 1463193583.68667006 XC Correction (0.00670s) started
T02 << 1463193583.68669891 XC Correction (0.00673s) stopped
T02 << 1463193596.99873900 Atomic (1993.38662s) stopped
T02 >> 1463193596.99900198 Communicate (1759.79592s) started
T02 << 1463193612.75914001 Communicate (1775.55605s) stopped
T02 << 1463193612.75918007 Hamiltonian (10255.39311s) stopped
T02 << 1463193612.75919509 LCAO WFS Initialize (12711.83459s) stopped
T02 << 1463193612.77266312 Initialization (25963.08826s) stopped
T02 >> 1463193612.80291796 SCF-cycle (112526.04212s) started
T02 >> 1463193612.80298400 LCAO eigensolver (60019.67987s) started
T02 >> 1463193612.80299807 Potential matrix (1244.49356s) started
T02 << 1463193614.22317195 Potential matrix (1245.91373s) stopped
T02 >> 1463193614.22326207 DistributedAtomicCorrection (695.91298s) started
T02 << 1463193615.04580998 DistributedAtomicCorrection (696.73553s) stopped
T02 >> 1463193615.04595304 Distribute overlap matrix (6429.78154s) started
T02 >> 1463193615.04597902 blocked summation (5381.33090s) started
T02 << 1463193623.28594804 blocked summation (5389.57087s) stopped
T02 >> 1463193623.29560494 Scalapack redistribute (1040.07845s) started
T02 << 1463193623.57947397 Scalapack redistribute (1040.36232s) stopped
T02 << 1463193623.57955694 Distribute overlap matrix (6438.31514s) stopped
T02 >> 1463193623.58449793 Blacs Orbital Layouts (49209.58525s) started
T02 >> 1463193623.59289694 General diagonalize (48947.13205s) started
T02 << 1463193680.62306809 General diagonalize (49004.16222s) stopped
T02 >> 1463193680.62312007 Redistribute coefs (4.33274s) started
T02 << 1463193680.62866092 Redistribute coefs (4.33828s) stopped
T02 >> 1463193680.62873793 Send coefs to domains (250.66685s) started
T02 << 1463193681.03734493 Send coefs to domains (251.07546s) stopped
T02 << 1463193681.03785110 Blacs Orbital Layouts (49267.03860s) stopped
T02 >> 1463193681.03788304 Calculate projections (2435.66850s) started
T02 << 1463193683.78823590 Calculate projections (2438.41885s) stopped
T02 << 1463193683.78861094 LCAO eigensolver (60090.66550s) stopped
T02 >> 1463193685.02611208 Density (13291.24389s) started
T02 >> 1463193685.02612901 Pseudo density (10979.04409s) started
T02 >> 1463193685.02894497 Calculate density matrix (10031.51036s) started
T02 << 1463193699.39217401 Calculate density matrix (10045.87359s) stopped
T02 >> 1463193699.39223909 Construct density (933.36401s) started
T02 << 1463193700.71298409 Construct density (934.68476s) stopped
T02 >> 1463193700.72777200 Symmetrize density (0.05772s) started
T02 << 1463193700.72784996 Symmetrize density (0.05780s) stopped
T02 << 1463193700.72970796 Pseudo density (10994.74766s) stopped
T02 >> 1463193700.72977495 Atomic density matrices (2024.05136s) started
T02 << 1463193703.60911608 Atomic density matrices (2026.93070s) stopped
T02 >> 1463193703.60917306 Multipole moments (10.14097s) started
T02 << 1463193703.62681508 Multipole moments (10.15861s) stopped
T02 >> 1463193703.62684107 Normalize (4.47567s) started
T02 << 1463193703.63264799 Normalize (4.48148s) stopped
T02 >> 1463193703.63270903 Mix (273.47094s) started
T02 << 1463193704.06530190 Mix (273.90353s) stopped
T02 << 1463193704.06537294 Density (13310.28315s) stopped
T02 >> 1463193704.06540608 Hamiltonian (38161.21620s) started
T02 >> 1463193704.06542206 vbar (16.98456s) started
T02 << 1463193704.08589792 vbar (17.00504s) stopped
T02 >> 1463193704.08601689 XC 3D grid (19435.94674s) started
T02 >> 1463193704.52228904 van der Waals (18806.35427s) started
T02 >> 1463193704.62835193 semilocal (3780.76333s) started
T02 << 1463193710.10544205 semilocal (3786.24042s) stopped
T02 >> 1463193710.17350197 redistribute (1920.06209s) started
T02 << 1463193711.08759594 redistribute (1920.97618s) stopped
T02 >> 1463193711.08778191 libvdwxc nonlocal (12981.85951s) started
T02 << 1463193729.87121296 libvdwxc nonlocal (13000.64294s) stopped
T02 >> 1463193729.87126899 redistribute (1920.97622s) started
T02 << 1463193731.49071288 redistribute (1922.59566s) stopped
T02 << 1463193731.49234200 van der Waals (18833.32433s) stopped
T02 << 1463193731.90676594 XC 3D grid (19463.76748s) stopped
T02 >> 1463193731.90682411 Poisson (3394.19124s) started
T02 << 1463193736.31980491 Poisson (3398.60422s) stopped
T02 >> 1463193736.31993294 Hartree integrate/restrict (267.52383s) started
T02 << 1463193736.36276102 Hartree integrate/restrict (267.56666s) stopped
T02 >> 1463193736.36281705 Hartree integrate/restrict (267.56669s) started
T02 << 1463193736.68260694 Hartree integrate/restrict (267.88648s) stopped
T02 >> 1463193736.68271303 Atomic (7886.29864s) started
T02 >> 1463193736.68648791 XC Correction (0.02633s) started
T02 << 1463193736.68652010 XC Correction (0.02636s) stopped
T02 << 1463193749.94796109 Atomic (7899.56388s) stopped
T02 >> 1463193749.94813299 Communicate (7160.05865s) started
T02 << 1463193765.49363208 Communicate (7175.60415s) stopped
T02 << 1463193765.49365902 Hamiltonian (38222.64445s) stopped
T02 >> 1463193765.49368501 LCAO eigensolver (60090.66552s) started
T02 >> 1463193765.49369788 Potential matrix (1245.91379s) started
T02 << 1463193766.91329193 Potential matrix (1247.33338s) stopped
T02 >> 1463193766.91337800 DistributedAtomicCorrection (696.73557s) started
T02 << 1463193767.70753908 DistributedAtomicCorrection (697.52973s) stopped
T02 >> 1463193767.70766497 Distribute overlap matrix (6438.31516s) started
T02 >> 1463193767.70768905 blocked summation (5389.57091s) started
T02 << 1463193775.99383807 blocked summation (5397.85706s) stopped
T02 >> 1463193776.00318193 Scalapack redistribute (1040.36236s) started
T02 << 1463193776.29040504 Scalapack redistribute (1040.64958s) stopped
T02 << 1463193776.29053211 Distribute overlap matrix (6446.89803s) stopped
T02 >> 1463193776.29487300 Blacs Orbital Layouts (49267.03862s) started
T02 >> 1463193776.30316997 General diagonalize (49004.16226s) started
T02 << 1463193831.49439812 General diagonalize (49059.35349s) stopped
T02 >> 1463193831.49445200 Redistribute coefs (4.33834s) started
T02 << 1463193831.49968100 Redistribute coefs (4.34357s) stopped
T02 >> 1463193831.49973011 Send coefs to domains (251.07550s) started
T02 << 1463193831.60040903 Send coefs to domains (251.17618s) stopped
T02 << 1463193831.60079002 Blacs Orbital Layouts (49322.34454s) stopped
T02 >> 1463193831.60084510 Calculate projections (2438.41892s) started
T02 << 1463193834.35342908 Calculate projections (2441.17150s) stopped
T02 << 1463193834.35379696 LCAO eigensolver (60159.52563s) stopped
T02 >> 1463193835.58241200 Density (13310.28317s) started
T02 >> 1463193835.58242798 Pseudo density (10994.74772s) started
T02 >> 1463193835.58502793 Calculate density matrix (10045.87363s) started
T02 << 1463193849.93435311 Calculate density matrix (10060.22296s) stopped
T02 >> 1463193849.93441892 Construct density (934.68482s) started
T02 << 1463193851.24778008 Construct density (935.99818s) stopped
T02 >> 1463193851.26241994 Symmetrize density (0.05782s) started
T02 << 1463193851.26249099 Symmetrize density (0.05789s) stopped
T02 << 1463193851.26442599 Pseudo density (11010.42972s) stopped
T02 >> 1463193851.26449609 Atomic density matrices (2026.93073s) started
T02 << 1463193854.17617798 Atomic density matrices (2029.84241s) stopped
T02 >> 1463193854.17623496 Multipole moments (10.15863s) started
T02 << 1463193854.19384289 Multipole moments (10.17624s) stopped
T02 >> 1463193854.19386792 Normalize (4.48152s) started
T02 << 1463193854.19968104 Normalize (4.48733s) stopped
T02 >> 1463193854.19975591 Mix (273.90360s) started
T02 << 1463193854.59131789 Mix (274.29516s) stopped
T02 << 1463193854.59137106 Density (13329.29213s) stopped
T02 >> 1463193854.59139609 Hamiltonian (38222.64446s) started
T02 >> 1463193854.59141111 vbar (17.00510s) started
T02 << 1463193854.61707497 vbar (17.03077s) stopped
T02 >> 1463193854.61718392 XC 3D grid (19463.76753s) started
T02 >> 1463193855.07086706 van der Waals (18833.32439s) started
T02 >> 1463193855.17763400 semilocal (3786.24048s) started
T02 << 1463193860.61983395 semilocal (3791.68268s) stopped
T02 >> 1463193860.68686199 redistribute (1922.59574s) started
T02 << 1463193861.64076209 redistribute (1923.54964s) stopped
T02 >> 1463193861.64089489 libvdwxc nonlocal (13000.64298s) started
T02 << 1463193880.09186196 libvdwxc nonlocal (13019.09394s) stopped
T02 >> 1463193880.09193492 redistribute (1923.54968s) started
T02 << 1463193881.90322089 redistribute (1925.36096s) stopped
T02 << 1463193881.90506101 van der Waals (18860.15859s) stopped
T02 << 1463193882.31854105 XC 3D grid (19491.46889s) stopped
T02 >> 1463193882.31858993 Poisson (3398.60432s) started
T02 << 1463193886.98053193 Poisson (3403.26626s) stopped
T02 >> 1463193886.98059893 Hartree integrate/restrict (267.88653s) started
T02 << 1463193887.01502395 Hartree integrate/restrict (267.92096s) stopped
T02 >> 1463193887.01507807 Hartree integrate/restrict (267.92099s) started
T02 << 1463193887.35070610 Hartree integrate/restrict (268.25662s) stopped
T02 >> 1463193887.35078192 Atomic (7899.56391s) started
T02 >> 1463193887.35398197 XC Correction (0.02638s) started
T02 << 1463193887.35400796 XC Correction (0.02640s) stopped
T02 << 1463193900.65875101 Atomic (7912.87188s) stopped
T02 >> 1463193900.65888309 Communicate (7175.60417s) started
T02 << 1463193916.13768911 Communicate (7191.08297s) stopped
T02 << 1463193916.13772702 Hamiltonian (38284.19080s) stopped
T02 >> 1463193916.13775110 LCAO eigensolver (60159.52565s) started
T02 >> 1463193916.13776398 Potential matrix (1247.33343s) started
T02 << 1463193917.56308699 Potential matrix (1248.75875s) stopped
T02 >> 1463193917.56315994 DistributedAtomicCorrection (697.52977s) started
T02 << 1463193918.35991502 DistributedAtomicCorrection (698.32652s) stopped
T02 >> 1463193918.36002302 Distribute overlap matrix (6446.89804s) started
T02 >> 1463193918.36007094 blocked summation (5397.85710s) started
T02 << 1463193926.65090394 blocked summation (5406.14793s) stopped
T02 >> 1463193926.66001391 Scalapack redistribute (1040.64966s) started
T02 << 1463193926.95156598 Scalapack redistribute (1040.94121s) stopped
T02 << 1463193926.95165896 Distribute overlap matrix (6455.48967s) stopped
T02 >> 1463193926.95654798 Blacs Orbital Layouts (49322.34456s) started
T02 >> 1463193926.96467996 General diagonalize (49059.35353s) started
T02 << 1463193983.45471406 General diagonalize (49115.84357s) stopped
T02 >> 1463193983.45476604 Redistribute coefs (4.34361s) started
T02 << 1463193983.46033907 Redistribute coefs (4.34918s) stopped
T02 >> 1463193983.46038699 Send coefs to domains (251.17622s) started
T02 << 1463193983.60896397 Send coefs to domains (251.32480s) stopped
T02 << 1463193983.60947299 Blacs Orbital Layouts (49378.99749s) stopped
T02 >> 1463193983.60952306 Calculate projections (2441.17156s) started
T02 << 1463193986.36284208 Calculate projections (2443.92488s) stopped
T02 << 1463193986.36327004 LCAO eigensolver (60229.75117s) stopped
T02 >> 1463193987.59126210 Density (13329.29214s) started
T02 >> 1463193987.59127808 Pseudo density (11010.42977s) started
T02 >> 1463193987.59380507 Calculate density matrix (10060.22300s) started
T02 << 1463194002.04611492 Calculate density matrix (10074.67531s) stopped
T02 >> 1463194002.04619598 Construct density (935.99824s) started
T02 << 1463194003.36887789 Construct density (937.32092s) stopped
T02 >> 1463194003.38345098 Symmetrize density (0.05791s) started
T02 << 1463194003.38352299 Symmetrize density (0.05798s) stopped
T02 << 1463194003.38551807 Pseudo density (11026.22401s) stopped
T02 >> 1463194003.38558793 Atomic density matrices (2029.84244s) started
T02 << 1463194006.31432390 Atomic density matrices (2032.77118s) stopped
T02 >> 1463194006.31438088 Multipole moments (10.17626s) started
T02 << 1463194006.33183098 Multipole moments (10.19371s) stopped
T02 >> 1463194006.33185697 Normalize (4.48738s) started
T02 << 1463194006.33765197 Normalize (4.49318s) stopped
T02 >> 1463194006.33771300 Mix (274.29521s) started
T02 << 1463194006.74285102 Mix (274.70035s) stopped
T02 << 1463194006.74294400 Density (13348.44382s) stopped
T02 >> 1463194006.74298000 Hamiltonian (38284.19081s) started
T02 >> 1463194006.74299908 vbar (17.03083s) started
T02 << 1463194006.77313209 vbar (17.06096s) stopped
T02 >> 1463194006.77327490 XC 3D grid (19491.46892s) started
T02 >> 1463194007.19857097 van der Waals (18860.15863s) started
T02 >> 1463194007.30600595 semilocal (3791.68276s) started
T02 << 1463194012.70339799 semilocal (3797.08015s) stopped
T02 >> 1463194012.77369308 redistribute (1925.36102s) started
T02 << 1463194013.76621509 redistribute (1926.35354s) stopped
T02 >> 1463194013.76639891 libvdwxc nonlocal (13019.09400s) started
T02 << 1463194032.38715911 libvdwxc nonlocal (13037.71476s) stopped
T02 >> 1463194032.38724303 redistribute (1926.35358s) started
T02 << 1463194034.01211596 redistribute (1927.97845s) stopped
T02 << 1463194034.01349497 van der Waals (18886.97355s) stopped
T02 << 1463194034.42376494 XC 3D grid (19519.11941s) stopped
T02 >> 1463194034.42381501 Poisson (3403.26631s) started
T02 << 1463194038.84811807 Poisson (3407.69061s) stopped
T02 >> 1463194038.84823895 Hartree integrate/restrict (268.25665s) started
T02 << 1463194038.89210701 Hartree integrate/restrict (268.30052s) stopped
T02 >> 1463194038.89223003 Hartree integrate/restrict (268.30061s) started
T02 << 1463194039.22059202 Hartree integrate/restrict (268.62897s) stopped
T02 >> 1463194039.22071505 Atomic (7912.87191s) started
T02 >> 1463194039.22450590 XC Correction (0.02642s) started
T02 << 1463194039.22452688 XC Correction (0.02644s) stopped
T02 << 1463194052.50811696 Atomic (7926.15931s) stopped
T02 >> 1463194052.50826693 Communicate (7191.08300s) started
T02 << 1463194068.04992509 Communicate (7206.62466s) stopped
T02 << 1463194068.04996896 Hamiltonian (38345.49780s) stopped
T02 >> 1463194068.04999709 LCAO eigensolver (60229.75119s) started
T02 >> 1463194068.05000997 Potential matrix (1248.75879s) started
T02 << 1463194069.47773790 Potential matrix (1250.18652s) stopped
T02 >> 1463194069.47782397 DistributedAtomicCorrection (698.32656s) started
T02 << 1463194070.29987597 DistributedAtomicCorrection (699.14861s) stopped
T02 >> 1463194070.30001903 Distribute overlap matrix (6455.48969s) started
T02 >> 1463194070.30004406 blocked summation (5406.14796s) started
T02 << 1463194078.66669989 blocked summation (5414.51462s) stopped
T02 >> 1463194078.67668796 Scalapack redistribute (1040.94127s) started
T02 << 1463194078.95352888 Scalapack redistribute (1041.21811s) stopped
T02 << 1463194078.95360994 Distribute overlap matrix (6464.14328s) stopped
T02 >> 1463194078.95861602 Blacs Orbital Layouts (49378.99751s) started
T02 >> 1463194078.96720099 General diagonalize (49115.84361s) started
T02 << 1463194135.88859391 General diagonalize (49172.76500s) stopped
T02 >> 1463194135.88864303 Redistribute coefs (4.34922s) started
T02 << 1463194135.89380693 Redistribute coefs (4.35438s) stopped
T02 >> 1463194135.89384699 Send coefs to domains (251.32484s) started
T02 << 1463194136.24296498 Send coefs to domains (251.67396s) stopped
T02 << 1463194136.24340105 Blacs Orbital Layouts (49436.28229s) stopped
T02 >> 1463194136.24344206 Calculate projections (2443.92493s) started
T02 << 1463194139.00951695 Calculate projections (2446.69101s) stopped
T02 << 1463194139.00994492 LCAO eigensolver (60300.71114s) stopped
T02 >> 1463194140.21321011 Density (13348.44384s) started
T02 >> 1463194140.21322489 Pseudo density (11026.22407s) started
T02 >> 1463194140.21603298 Calculate density matrix (10074.67536s) started
T02 << 1463194154.50504303 Calculate density matrix (10088.96437s) stopped
T02 >> 1463194154.50509810 Construct density (937.32098s) started
T02 << 1463194155.81947708 Construct density (938.63536s) stopped
T02 >> 1463194155.83584905 Symmetrize density (0.05800s) started
T02 << 1463194155.83590388 Symmetrize density (0.05805s) stopped
T02 << 1463194155.83817697 Pseudo density (11041.84902s) stopped
T02 >> 1463194155.83823299 Atomic density matrices (2032.77121s) started
T02 << 1463194158.78298807 Atomic density matrices (2035.71596s) stopped
T02 >> 1463194158.78303909 Multipole moments (10.19372s) started
T02 << 1463194158.80095792 Multipole moments (10.21164s) stopped
T02 >> 1463194158.80098200 Normalize (4.49322s) started
T02 << 1463194158.80740809 Normalize (4.49965s) stopped
T02 >> 1463194158.80745101 Mix (274.70044s) started
T02 << 1463194159.20425010 Mix (275.09724s) stopped
T02 << 1463194159.20431495 Density (13367.43495s) stopped
T02 >> 1463194159.20434403 Hamiltonian (38345.49781s) started
T02 >> 1463194159.20436001 vbar (17.06104s) started
T02 << 1463194159.22814894 vbar (17.08483s) stopped
T02 >> 1463194159.22821903 XC 3D grid (19519.11945s) started
T02 >> 1463194159.69717097 van der Waals (18886.97362s) started
T02 >> 1463194159.80515695 semilocal (3797.08025s) started
T02 << 1463194165.19066906 semilocal (3802.46576s) stopped
T02 >> 1463194165.26066995 redistribute (1927.97851s) started
T02 << 1463194166.29510093 redistribute (1929.01294s) stopped
T02 >> 1463194166.29522991 libvdwxc nonlocal (13037.71481s) started
T02 << 1463194184.75422692 libvdwxc nonlocal (13056.17381s) stopped
T02 >> 1463194184.75429511 redistribute (1929.01297s) started
T02 << 1463194186.65776706 redistribute (1930.91644s) stopped
T02 << 1463194186.65989995 van der Waals (18913.93635s) stopped
T02 << 1463194187.06554294 XC 3D grid (19546.95678s) stopped
T02 >> 1463194187.06559491 Poisson (3407.69070s) started
T02 << 1463194191.62775493 Poisson (3412.25286s) stopped
T02 >> 1463194191.62788105 Hartree integrate/restrict (268.62903s) started
T02 << 1463194191.66454792 Hartree integrate/restrict (268.66569s) stopped
T02 >> 1463194191.66462708 Hartree integrate/restrict (268.66574s) started
T02 << 1463194192.14340305 Hartree integrate/restrict (269.14452s) stopped
T02 >> 1463194192.14348006 Atomic (7926.15933s) started
T02 >> 1463194192.14629197 XC Correction (0.02645s) started
T02 << 1463194192.14630699 XC Correction (0.02647s) stopped
T02 << 1463194205.11179090 Atomic (7939.12764s) stopped
T02 >> 1463194205.11191893 Communicate (7206.62468s) started
T02 << 1463194221.29375291 Communicate (7222.80652s) stopped
T02 << 1463194221.29378700 Hamiltonian (38407.58725s) stopped
T02 >> 1463194221.29381108 LCAO eigensolver (60300.71116s) started
T02 >> 1463194221.29382300 Potential matrix (1250.18657s) started
T02 << 1463194222.71845508 Potential matrix (1251.61120s) stopped
T02 >> 1463194222.71852398 DistributedAtomicCorrection (699.14866s) started
T02 << 1463194223.52222300 DistributedAtomicCorrection (699.95235s) stopped
T02 >> 1463194223.52233291 Distribute overlap matrix (6464.14329s) started
T02 >> 1463194223.52235699 blocked summation (5414.51466s) started
T02 << 1463194231.69690609 blocked summation (5422.68920s) stopped
T02 >> 1463194231.70639992 Scalapack redistribute (1041.21815s) started
T02 << 1463194231.99035192 Scalapack redistribute (1041.50210s) stopped
T02 << 1463194231.99044895 Distribute overlap matrix (6472.61141s) stopped
T02 >> 1463194231.99472904 Blacs Orbital Layouts (49436.28231s) started
T02 >> 1463194232.00321388 General diagonalize (49172.76504s) started
T02 << 1463194288.85929108 General diagonalize (49229.62112s) stopped
T02 >> 1463194288.85933495 Redistribute coefs (4.35441s) started
T02 << 1463194288.86412501 Redistribute coefs (4.35920s) stopped
T02 >> 1463194288.86416411 Send coefs to domains (251.67399s) started
T02 << 1463194289.25255489 Send coefs to domains (252.06239s) stopped
T02 << 1463194289.25286508 Blacs Orbital Layouts (49493.54045s) stopped
T02 >> 1463194289.25290203 Calculate projections (2446.69106s) started
T02 << 1463194292.02503705 Calculate projections (2449.46319s) stopped
T02 << 1463194292.02537203 LCAO eigensolver (60371.44272s) stopped
T02 << 1463194293.22291398 SCF-cycle (113206.46211s) stopped
T02 >> 1463194297.71906304 Force calculation (14745.41992s) started
T02 >> 1463194297.71909809 LCAO forces (11870.05763s) started
T02 >> 1463194297.71943402 Initial (0.00385s) started
T02 << 1463194297.71944499 Initial (0.00386s) stopped
T02 >> 1463194297.72692108 Get density matrix (6320.08300s) started
T02 << 1463194306.94142103 Get density matrix (6329.29750s) stopped
T02 >> 1463194306.94146609 Potential (1637.87359s) started
T02 << 1463194316.47482896 Potential (1647.40695s) stopped
T02 >> 1463194316.47489190 Get density matrix (6329.29753s) started
T02 << 1463194344.63899708 Get density matrix (6357.46164s) stopped
T02 >> 1463194344.63905597 Prepare TCI loop (494.87643s) started
T02 >> 1463194344.63952804 Get neighbors (371.52691s) started
T02 << 1463194346.74514890 Get neighbors (373.63253s) stopped
T02 >> 1463194346.74573588 broadcast dH (123.14849s) started
T02 << 1463194348.13214302 broadcast dH (124.53490s) stopped
T02 << 1463194348.13218594 Prepare TCI loop (498.36956s) stopped
T02 >> 1463194348.13220501 Not so complicated loop (1095.60556s) started
T02 << 1463194354.56953406 Not so complicated loop (1102.04289s) stopped
T02 >> 1463194354.69761395 Complicated loop (2295.02985s) started
T02 << 1463194368.15718007 Complicated loop (2308.48942s) stopped
T02 >> 1463194368.16968012 Wait for sum (0.01861s) started
T02 << 1463194368.16977811 Wait for sum (0.01871s) stopped
T02 << 1463194368.16979408 LCAO forces (11940.50833s) stopped
T02 << 1463194385.54786110 Force calculation (14833.24872s) stopped
T02 >> 1463194385.56664205 Initialization (25963.08828s) started
T02 << 1463194385.56682205 Initialization (25963.08846s) stopped
T02 >> 1463194385.56707406 Initialization (25963.08848s) started
T02 << 1463194385.56720996 Initialization (25963.08862s) stopped
T02 >> 1463194385.56734204 Initialization (25963.08863s) started
T02 << 1463194385.56747508 Initialization (25963.08877s) stopped
T02 >> 1463194405.91258788 Initialization (25963.08878s) started
T02 >> 1463194405.99070907 Basic WFS set positions (26.48878s) started
T02 >> 1463194405.99073291 Redistribute (0.06052s) started
T02 << 1463194405.99086905 Redistribute (0.06066s) stopped
T02 << 1463194406.17871189 Basic WFS set positions (26.67678s) stopped
T02 >> 1463194406.17876506 Basis functions set positions (397.68323s) started
T02 << 1463194408.74622393 Basis functions set positions (400.25069s) stopped
T02 >> 1463194408.75036097 TCI: Calculate S, T, P (3755.91111s) started
T02 << 1463194433.19854498 TCI: Calculate S, T, P (3780.35929s) stopped
T02 >> 1463194433.19866395 blocked summation (7863.89824s) started
T02 << 1463194496.08732891 blocked summation (7926.78691s) stopped
T02 >> 1463194496.09636092 Scalapack redistribute (860.18680s) started
T02 << 1463194499.15951800 Scalapack redistribute (863.24996s) stopped
T02 >> 1463194499.16065598 blocked summation (7926.78694s) started
T02 << 1463194500.06477904 blocked summation (7927.69106s) stopped
T02 >> 1463194500.07334805 Scalapack redistribute (863.25002s) started
T02 << 1463194500.37013102 Scalapack redistribute (863.54680s) stopped
T02 >> 1463194500.37216806 Redistribute (0.25561s) started
T02 << 1463194500.37297606 Redistribute (0.25642s) stopped
T02 >> 1463194502.29438710 Redistribute (0.25644s) started
T02 << 1463194502.29503608 Redistribute (0.25709s) stopped
T02 >> 1463194502.30852008 LCAO WFS Initialize (12711.83461s) started
T02 >> 1463194502.30858803 Density initialize from wavefunctions (2455.40186s) started
T02 >> 1463194502.31421304 Calculate density matrix (1683.92008s) started
T02 << 1463194513.43526912 Calculate density matrix (1695.04114s) stopped
T02 >> 1463194513.43535495 Construct density (225.16835s) started
T02 << 1463194514.75105810 Construct density (226.48405s) stopped
T02 >> 1463194514.76537800 Symmetrize density (0.01373s) started
T02 << 1463194514.76543307 Symmetrize density (0.01379s) stopped
T02 << 1463194517.91096091 Density initialize from wavefunctions (2471.00423s) stopped
T02 >> 1463194517.91139102 Hamiltonian (10255.39312s) started
T02 >> 1463194517.91142106 vbar (4.11773s) started
T02 << 1463194517.93002605 vbar (4.13633s) stopped
T02 >> 1463194517.93009806 XC 3D grid (4722.78225s) started
T02 >> 1463194518.42207694 van der Waals (4569.48213s) started
T02 >> 1463194518.52686310 semilocal (927.54707s) started
T02 << 1463194524.00778794 semilocal (933.02799s) stopped
T02 >> 1463194524.07625389 redistribute (454.35826s) started
T02 << 1463194524.96598601 redistribute (455.24799s) stopped
T02 >> 1463194524.96611190 libvdwxc nonlocal (3157.54360s) started
T02 << 1463194543.62672091 libvdwxc nonlocal (3176.20421s) stopped
T02 >> 1463194543.62677908 redistribute (455.24803s) started
T02 << 1463194545.52397299 redistribute (457.14522s) stopped
T02 << 1463194545.52555490 van der Waals (4596.58561s) stopped
T02 << 1463194545.93319702 XC 3D grid (4750.78535s) stopped
T02 >> 1463194545.93323708 Poisson (1694.15470s) started
T02 << 1463194555.43075395 Poisson (1703.65222s) stopped
T02 >> 1463194555.43082809 Hartree integrate/restrict (65.30562s) started
T02 << 1463194555.47510195 Hartree integrate/restrict (65.34989s) stopped
T02 >> 1463194555.47515988 Hartree integrate/restrict (65.34993s) started
T02 << 1463194555.97625208 Hartree integrate/restrict (65.85102s) stopped
T02 >> 1463194555.97634101 Atomic (1993.38665s) started
T02 >> 1463194555.98132706 XC Correction (0.00674s) started
T02 << 1463194555.98135900 XC Correction (0.00677s) stopped
T02 << 1463194569.13905191 Atomic (2006.54936s) stopped
T02 >> 1463194569.13932610 Communicate (1775.55608s) started
T02 << 1463194584.49180508 Communicate (1790.90856s) stopped
T02 << 1463194584.49184704 Hamiltonian (10321.97358s) stopped
T02 << 1463194584.49186206 LCAO WFS Initialize (12794.01795s) stopped
T02 << 1463194584.50523710 Initialization (26141.68143s) stopped
T02 >> 1463194584.53565407 SCF-cycle (113206.46213s) started
T02 >> 1463194584.53571892 LCAO eigensolver (60371.44274s) started
T02 >> 1463194584.53573298 Potential matrix (1251.61124s) started
T02 << 1463194585.94576597 Potential matrix (1253.02127s) stopped
T02 >> 1463194585.94585395 DistributedAtomicCorrection (699.95239s) started
T02 << 1463194586.78903103 DistributedAtomicCorrection (700.79557s) stopped
T02 >> 1463194586.78917599 Distribute overlap matrix (6472.61142s) started
T02 >> 1463194586.78923798 blocked summation (5422.68924s) started
T02 << 1463194594.92818499 blocked summation (5430.82818s) stopped
T02 >> 1463194594.93751502 Scalapack redistribute (1041.50216s) started
T02 << 1463194595.21900010 Scalapack redistribute (1041.78364s) stopped
T02 << 1463194595.21911597 Distribute overlap matrix (6481.04136s) stopped
T02 >> 1463194595.22368908 Blacs Orbital Layouts (49493.54046s) started
T02 >> 1463194595.23213291 General diagonalize (49229.62116s) started
T02 << 1463194654.08280492 General diagonalize (49288.47183s) stopped
T02 >> 1463194654.08284903 Redistribute coefs (4.35923s) started
T02 << 1463194654.08800602 Redistribute coefs (4.36439s) stopped
T02 >> 1463194654.08804607 Send coefs to domains (252.06242s) started
T02 << 1463194654.25845003 Send coefs to domains (252.23282s) stopped
T02 << 1463194654.25893497 Blacs Orbital Layouts (49552.57571s) stopped
T02 >> 1463194654.25896311 Calculate projections (2449.46324s) started
T02 << 1463194657.00992107 Calculate projections (2452.21420s) stopped
T02 << 1463194657.01034999 LCAO eigensolver (60443.91737s) stopped
T02 >> 1463194658.21844506 Density (13367.43496s) started
T02 >> 1463194658.21846008 Pseudo density (11041.84906s) started
T02 >> 1463194658.22111797 Calculate density matrix (10088.96441s) started
T02 << 1463194672.50347495 Calculate density matrix (10103.24676s) stopped
T02 >> 1463194672.50353003 Construct density (938.63541s) started
T02 << 1463194673.81996703 Construct density (939.95185s) stopped
T02 >> 1463194673.83438993 Symmetrize density (0.05807s) started
T02 << 1463194673.83444595 Symmetrize density (0.05813s) stopped
T02 << 1463194673.83639407 Pseudo density (11057.46700s) stopped
T02 >> 1463194673.83645201 Atomic density matrices (2035.71599s) started
T02 << 1463194676.80177903 Atomic density matrices (2038.68131s) stopped
T02 >> 1463194676.80183196 Multipole moments (10.21166s) started
T02 << 1463194676.81974411 Multipole moments (10.22957s) stopped
T02 >> 1463194676.81976795 Normalize (4.49968s) started
T02 << 1463194676.82544398 Normalize (4.50536s) stopped
T02 >> 1463194676.82552004 Mix (275.09730s) started
T02 << 1463194677.14950204 Mix (275.42128s) stopped
T02 << 1463194677.14953494 Density (13386.36605s) stopped
T02 >> 1463194677.14955997 Hamiltonian (38407.58727s) started
T02 >> 1463194677.14957595 vbar (17.08486s) started
T02 << 1463194677.16812491 vbar (17.10341s) stopped
T02 >> 1463194677.16823196 XC 3D grid (19546.95682s) started
T02 >> 1463194677.66859007 van der Waals (18913.93646s) started
T02 >> 1463194677.77040195 semilocal (3802.46586s) started
T02 << 1463194683.16937089 semilocal (3807.86483s) stopped
T02 >> 1463194683.24203706 redistribute (1930.91656s) started
T02 << 1463194684.25215006 redistribute (1931.92667s) stopped
T02 >> 1463194684.25228405 libvdwxc nonlocal (13056.17386s) started
T02 << 1463194702.64976406 libvdwxc nonlocal (13074.57134s) stopped
T02 >> 1463194702.64983511 redistribute (1931.92670s) started
T02 << 1463194704.53588009 redistribute (1933.81275s) stopped
T02 << 1463194704.53709507 van der Waals (18940.80496s) stopped
T02 << 1463194704.94881392 XC 3D grid (19574.73740s) stopped
T02 >> 1463194704.94885707 Poisson (3412.25297s) started
T02 << 1463194709.47645712 Poisson (3416.78057s) stopped
T02 >> 1463194709.47656608 Hartree integrate/restrict (269.14455s) started
T02 << 1463194709.51394105 Hartree integrate/restrict (269.18193s) stopped
T02 >> 1463194709.51409411 Hartree integrate/restrict (269.18203s) started
T02 << 1463194709.84651494 Hartree integrate/restrict (269.51446s) stopped
T02 >> 1463194709.84659791 Atomic (7939.12767s) started
T02 >> 1463194709.84959197 XC Correction (0.02650s) started
T02 << 1463194709.84961390 XC Correction (0.02652s) stopped
T02 << 1463194722.98856306 Atomic (7952.26963s) stopped
T02 >> 1463194722.98871303 Communicate (7222.80654s) started
T02 << 1463194738.34664297 Communicate (7238.16447s) stopped
T02 << 1463194738.34668112 Hamiltonian (38468.78439s) stopped
T02 >> 1463194738.34670591 LCAO eigensolver (60443.91739s) started
T02 >> 1463194738.34671807 Potential matrix (1253.02132s) started
T02 << 1463194739.76065803 Potential matrix (1254.43526s) stopped
T02 >> 1463194739.76072788 DistributedAtomicCorrection (700.79561s) started
T02 << 1463194740.61925793 DistributedAtomicCorrection (701.65414s) stopped
T02 >> 1463194740.61936808 Distribute overlap matrix (6481.04137s) started
T02 >> 1463194740.61939096 blocked summation (5430.82822s) started
T02 << 1463194748.73319197 blocked summation (5438.94202s) stopped
T02 >> 1463194748.74245191 Scalapack redistribute (1041.78371s) started
T02 << 1463194749.02486706 Scalapack redistribute (1042.06613s) stopped
T02 << 1463194749.02493596 Distribute overlap matrix (6489.44694s) stopped
T02 >> 1463194749.03065300 Blacs Orbital Layouts (49552.57573s) started
T02 >> 1463194749.03926110 General diagonalize (49288.47187s) started
T02 << 1463194804.87933111 General diagonalize (49344.31194s) stopped
T02 >> 1463194804.87938190 Redistribute coefs (4.36442s) started
T02 << 1463194804.88489103 Redistribute coefs (4.36993s) stopped
T02 >> 1463194804.88493991 Send coefs to domains (252.23286s) started
T02 << 1463194805.02762294 Send coefs to domains (252.37554s) stopped
T02 << 1463194805.02819300 Blacs Orbital Layouts (49608.57327s) stopped
T02 >> 1463194805.02823400 Calculate projections (2452.21425s) started
T02 << 1463194807.78924203 Calculate projections (2454.97526s) stopped
T02 << 1463194807.78969097 LCAO eigensolver (60513.36037s) stopped
T02 >> 1463194808.98250508 Density (13386.36606s) started
T02 >> 1463194808.98252106 Pseudo density (11057.46704s) started
T02 >> 1463194808.98533797 Calculate density matrix (10103.24680s) started
T02 << 1463194823.60747004 Calculate density matrix (10117.86893s) stopped
T02 >> 1463194823.60756993 Construct density (939.95190s) started
T02 << 1463194824.92181492 Construct density (941.26614s) stopped
T02 >> 1463194824.93790793 Symmetrize density (0.05814s) started
T02 << 1463194824.93797493 Symmetrize density (0.05821s) stopped
T02 << 1463194824.94021392 Pseudo density (11073.42474s) stopped
T02 >> 1463194824.94028306 Atomic density matrices (2038.68134s) started
T02 << 1463194827.80290699 Atomic density matrices (2041.54396s) stopped
T02 >> 1463194827.80296397 Multipole moments (10.22959s) started
T02 << 1463194827.82054591 Multipole moments (10.24717s) stopped
T02 >> 1463194827.82056999 Normalize (4.50541s) started
T02 << 1463194827.82700300 Normalize (4.51185s) stopped
T02 >> 1463194827.82704997 Mix (275.42131s) started
T02 << 1463194828.21693707 Mix (275.81120s) stopped
T02 << 1463194828.21698189 Density (13405.60054s) stopped
T02 >> 1463194828.21701193 Hamiltonian (38468.78440s) started
T02 >> 1463194828.21702790 vbar (17.10347s) started
T02 << 1463194828.24931407 vbar (17.13576s) stopped
T02 >> 1463194828.24948597 XC 3D grid (19574.73743s) started
T02 >> 1463194828.70114803 van der Waals (18940.80501s) started
T02 >> 1463194828.80898190 semilocal (3807.86495s) started
T02 << 1463194834.26338100 semilocal (3813.31935s) stopped
T02 >> 1463194834.33175802 redistribute (1933.81281s) started
T02 << 1463194835.26989102 redistribute (1934.75094s) stopped
T02 >> 1463194835.27008700 libvdwxc nonlocal (13074.57139s) started
T02 << 1463194853.95149302 libvdwxc nonlocal (13093.25280s) stopped
T02 >> 1463194853.95156598 redistribute (1934.75098s) started
T02 << 1463194855.54138899 redistribute (1936.34081s) stopped
T02 << 1463194855.54366994 van der Waals (18967.64753s) stopped
T02 << 1463194855.95166802 XC 3D grid (19602.43961s) stopped
T02 >> 1463194855.95171809 Poisson (3416.78065s) started
T02 << 1463194860.32615089 Poisson (3421.15509s) stopped
T02 >> 1463194860.32625008 Hartree integrate/restrict (269.51449s) started
T02 << 1463194860.36781812 Hartree integrate/restrict (269.55606s) stopped
T02 >> 1463194860.36786795 Hartree integrate/restrict (269.55609s) started
T02 << 1463194860.69774199 Hartree integrate/restrict (269.88597s) stopped
T02 >> 1463194860.69787598 Atomic (7952.26966s) started
T02 >> 1463194860.70148492 XC Correction (0.02654s) started
T02 << 1463194860.70151711 XC Correction (0.02657s) stopped
T02 << 1463194873.84720707 Atomic (7965.41899s) stopped
T02 >> 1463194873.84735608 Communicate (7238.16450s) started
T02 << 1463194889.51131511 Communicate (7253.82846s) stopped
T02 << 1463194889.51134610 Hamiltonian (38530.07873s) stopped
T02 >> 1463194889.51136994 LCAO eigensolver (60513.36039s) started
T02 >> 1463194889.51138306 Potential matrix (1254.43530s) started
T02 << 1463194890.93239403 Potential matrix (1255.85631s) stopped
T02 >> 1463194890.93248296 DistributedAtomicCorrection (701.65418s) started
T02 << 1463194891.75955200 DistributedAtomicCorrection (702.48125s) stopped
T02 >> 1463194891.75968003 Distribute overlap matrix (6489.44696s) started
T02 >> 1463194891.75970697 blocked summation (5438.94205s) started
T02 << 1463194900.04503798 blocked summation (5447.22739s) stopped
T02 >> 1463194900.05396891 Scalapack redistribute (1042.06616s) started
T02 << 1463194900.33961010 Scalapack redistribute (1042.35180s) stopped
T02 << 1463194900.33974910 Distribute overlap matrix (6498.02702s) stopped
T02 >> 1463194900.34483790 Blacs Orbital Layouts (49608.57329s) started
T02 >> 1463194900.35298204 General diagonalize (49344.31198s) started
T02 << 1463194957.09651494 General diagonalize (49401.05551s) stopped
T02 >> 1463194957.09656596 Redistribute coefs (4.36997s) started
T02 << 1463194957.10188198 Redistribute coefs (4.37528s) stopped
T02 >> 1463194957.10192990 Send coefs to domains (252.37563s) started
T02 << 1463194957.25351810 Send coefs to domains (252.52722s) stopped
T02 << 1463194957.25399590 Blacs Orbital Layouts (49665.48245s) stopped
T02 >> 1463194957.25404692 Calculate projections (2454.97532s) started
T02 << 1463194960.01350093 Calculate projections (2457.73478s) stopped
T02 << 1463194960.01371193 LCAO eigensolver (60583.86273s) stopped
T02 >> 1463194961.20986795 Density (13405.60055s) started
T02 >> 1463194961.20988488 Pseudo density (11073.42479s) started
T02 >> 1463194961.21270394 Calculate density matrix (10117.86900s) started
T02 << 1463194975.62391996 Calculate density matrix (10132.28022s) stopped
T02 >> 1463194975.62402892 Construct density (941.26620s) started
T02 << 1463194976.94393992 Construct density (942.58611s) stopped
T02 >> 1463194976.95991111 Symmetrize density (0.05823s) started
T02 << 1463194976.95998001 Symmetrize density (0.05830s) stopped
T02 << 1463194976.96220708 Pseudo density (11089.17711s) stopped
T02 >> 1463194976.96227503 Atomic density matrices (2041.54399s) started
T02 << 1463194979.87703490 Atomic density matrices (2044.45875s) stopped
T02 >> 1463194979.87709308 Multipole moments (10.24719s) started
T02 << 1463194979.89455891 Multipole moments (10.26465s) stopped
T02 >> 1463194979.89458394 Normalize (4.51188s) started
T02 << 1463194979.90188408 Normalize (4.51918s) stopped
T02 >> 1463194979.90193200 Mix (275.81125s) started
T02 << 1463194980.32710004 Mix (276.23641s) stopped
T02 << 1463194980.32715511 Density (13424.71784s) stopped
T02 >> 1463194980.32718396 Hamiltonian (38530.07874s) started
T02 >> 1463194980.32719898 vbar (17.13586s) started
T02 << 1463194980.36265206 vbar (17.17131s) stopped
T02 >> 1463194980.36280608 XC 3D grid (19602.43965s) started
T02 >> 1463194980.81450391 van der Waals (18967.64761s) started
T02 >> 1463194980.92010403 semilocal (3813.31944s) started
T02 << 1463194986.09436107 semilocal (3818.49370s) stopped
T02 >> 1463194986.16624308 redistribute (1936.34090s) started
T02 << 1463194987.31123900 redistribute (1937.48590s) stopped
T02 >> 1463194987.31143093 libvdwxc nonlocal (13093.25285s) started
T02 << 1463195006.09164405 libvdwxc nonlocal (13112.03306s) stopped
T02 >> 1463195006.09173107 redistribute (1937.48593s) started
T02 << 1463195007.71395206 redistribute (1939.10816s) stopped
T02 << 1463195007.71531701 van der Waals (18994.54842s) stopped
T02 << 1463195008.13787293 XC 3D grid (19630.21472s) stopped
T02 >> 1463195008.13792109 Poisson (3421.15517s) started
T02 << 1463195012.55712891 Poisson (3425.57437s) stopped
T02 >> 1463195012.55722594 Hartree integrate/restrict (269.88604s) started
T02 << 1463195012.60434604 Hartree integrate/restrict (269.93316s) stopped
T02 >> 1463195012.60442495 Hartree integrate/restrict (269.93321s) started
T02 << 1463195012.91626096 Hartree integrate/restrict (270.24505s) stopped
T02 >> 1463195012.91636610 Atomic (7965.41902s) started
T02 >> 1463195012.92018795 XC Correction (0.02662s) started
T02 << 1463195012.92022204 XC Correction (0.02666s) stopped
T02 << 1463195026.07412195 Atomic (7978.57677s) stopped
T02 >> 1463195026.07427692 Communicate (7253.82848s) started
T02 << 1463195041.39697504 Communicate (7269.15118s) stopped
T02 << 1463195041.39700890 Hamiltonian (38591.14857s) stopped
T02 >> 1463195041.39703393 LCAO eigensolver (60583.86275s) started
T02 >> 1463195041.39704800 Potential matrix (1255.85636s) started
T02 << 1463195042.81755304 Potential matrix (1257.27687s) stopped
T02 >> 1463195042.81765199 DistributedAtomicCorrection (702.48129s) started
T02 << 1463195043.65282512 DistributedAtomicCorrection (703.31646s) stopped
T02 >> 1463195043.65296602 Distribute overlap matrix (6498.02704s) started
T02 >> 1463195043.65299106 blocked summation (5447.22742s) started
T02 << 1463195051.84079289 blocked summation (5455.41523s) stopped
T02 >> 1463195051.84993696 Scalapack redistribute (1042.35189s) started
T02 << 1463195052.12590790 Scalapack redistribute (1042.62786s) stopped
T02 << 1463195052.12601709 Distribute overlap matrix (6506.50009s) stopped
T02 >> 1463195052.13088799 Blacs Orbital Layouts (49665.48247s) started
T02 >> 1463195052.13929892 General diagonalize (49401.05555s) started
T02 << 1463195107.17030311 General diagonalize (49456.08656s) stopped
T02 >> 1463195107.17035389 Redistribute coefs (4.37532s) started
T02 << 1463195107.17585492 Redistribute coefs (4.38082s) stopped
T02 >> 1463195107.17590499 Send coefs to domains (252.52730s) started
T02 << 1463195107.28521705 Send coefs to domains (252.63662s) stopped
T02 << 1463195107.28562188 Blacs Orbital Layouts (49720.63720s) stopped
T02 >> 1463195107.28567100 Calculate projections (2457.73484s) started
T02 << 1463195110.04454494 Calculate projections (2460.49371s) stopped
T02 << 1463195110.04474807 LCAO eigensolver (60652.51047s) stopped
T02 >> 1463195111.27516794 Density (13424.71785s) started
T02 >> 1463195111.27518511 Pseudo density (11089.17717s) started
T02 >> 1463195111.27775097 Calculate density matrix (10132.28029s) started
T02 << 1463195125.65003705 Calculate density matrix (10146.65258s) stopped
T02 >> 1463195125.65010905 Construct density (942.58618s) started
T02 << 1463195126.96988392 Construct density (943.90595s) stopped
T02 >> 1463195126.98630500 Symmetrize density (0.05832s) started
T02 << 1463195126.98637509 Symmetrize density (0.05839s) stopped
T02 << 1463195126.98861098 Pseudo density (11104.89060s) stopped
T02 >> 1463195126.98868203 Atomic density matrices (2044.45878s) started
T02 << 1463195129.84501505 Atomic density matrices (2047.31511s) stopped
T02 >> 1463195129.84507394 Multipole moments (10.26467s) started
T02 << 1463195129.86297393 Multipole moments (10.28257s) stopped
T02 >> 1463195129.86299896 Normalize (4.51921s) started
T02 << 1463195129.86946511 Normalize (4.52568s) stopped
T02 >> 1463195129.86951494 Mix (276.23647s) started
T02 << 1463195130.29156303 Mix (276.65851s) stopped
T02 << 1463195130.29163408 Density (13443.73432s) stopped
T02 >> 1463195130.29167008 Hamiltonian (38591.14858s) started
T02 >> 1463195130.29168701 vbar (17.17139s) started
T02 << 1463195130.31211400 vbar (17.19182s) stopped
T02 >> 1463195130.31223011 XC 3D grid (19630.21476s) started
T02 >> 1463195130.80653811 van der Waals (18994.54846s) started
T02 >> 1463195130.91336489 semilocal (3818.49380s) started
T02 << 1463195136.26205802 semilocal (3823.84249s) stopped
T02 >> 1463195136.33192992 redistribute (1939.10822s) started
T02 << 1463195137.37303305 redistribute (1940.14932s) stopped
T02 >> 1463195137.37322497 libvdwxc nonlocal (13112.03312s) started
T02 << 1463195156.20567203 libvdwxc nonlocal (13130.86557s) stopped
T02 >> 1463195156.20573092 redistribute (1940.14936s) started
T02 << 1463195157.77409697 redistribute (1941.71772s) stopped
T02 << 1463195157.77570200 van der Waals (19021.51763s) stopped
T02 << 1463195158.19826007 XC 3D grid (19658.10079s) stopped
T02 >> 1463195158.19831800 Poisson (3425.57444s) started
T02 << 1463195162.60890698 Poisson (3429.98503s) stopped
T02 >> 1463195162.60899496 Hartree integrate/restrict (270.24510s) started
T02 << 1463195162.65112305 Hartree integrate/restrict (270.28723s) stopped
T02 >> 1463195162.65117788 Hartree integrate/restrict (270.28726s) started
T02 << 1463195162.99824691 Hartree integrate/restrict (270.63433s) stopped
T02 >> 1463195162.99833202 Atomic (7978.57680s) started
T02 >> 1463195163.00219107 XC Correction (0.02667s) started
T02 << 1463195163.00222898 XC Correction (0.02671s) stopped
T02 << 1463195176.06602693 Atomic (7991.64450s) stopped
T02 >> 1463195176.06617808 Communicate (7269.15120s) started
T02 << 1463195191.88765097 Communicate (7284.97267s) stopped
T02 << 1463195191.88769388 Hamiltonian (38652.74461s) stopped
T02 >> 1463195191.88772202 LCAO eigensolver (60652.51049s) started
T02 >> 1463195191.88773489 Potential matrix (1257.27693s) started
T02 << 1463195193.30355501 Potential matrix (1258.69275s) stopped
T02 >> 1463195193.30365491 DistributedAtomicCorrection (703.31651s) started
T02 << 1463195194.14812589 DistributedAtomicCorrection (704.16098s) stopped
T02 >> 1463195194.14827108 Distribute overlap matrix (6506.50010s) started
T02 >> 1463195194.14829612 blocked summation (5455.41526s) started
T02 << 1463195202.34516096 blocked summation (5463.61213s) stopped
T02 >> 1463195202.35412598 Scalapack redistribute (1042.62792s) started
T02 << 1463195202.62653804 Scalapack redistribute (1042.90033s) stopped
T02 << 1463195202.62668490 Distribute overlap matrix (6514.97852s) stopped
T02 >> 1463195202.63166595 Blacs Orbital Layouts (49720.63722s) started
T02 >> 1463195202.63993812 General diagonalize (49456.08660s) started
T02 << 1463195260.65815091 General diagonalize (49514.10481s) stopped
T02 >> 1463195260.65820408 Redistribute coefs (4.38086s) started
T02 << 1463195260.66391301 Redistribute coefs (4.38657s) stopped
T02 >> 1463195260.66396093 Send coefs to domains (252.63666s) started
T02 << 1463195260.80043292 Send coefs to domains (252.77314s) stopped
T02 << 1463195260.80077004 Blacs Orbital Layouts (49778.80633s) stopped
T02 >> 1463195260.80081296 Calculate projections (2460.49377s) started
T02 << 1463195263.56031299 Calculate projections (2463.25327s) stopped
T02 << 1463195263.56051207 LCAO eigensolver (60724.18328s) stopped
T02 << 1463195264.79162407 SCF-cycle (113886.71810s) stopped
T02 >> 1463195269.44879198 Force calculation (14833.24875s) started
T02 >> 1463195269.44883299 LCAO forces (11940.50834s) started
T02 >> 1463195269.44918299 Initial (0.00387s) started
T02 << 1463195269.44919395 Initial (0.00388s) stopped
T02 >> 1463195269.45662308 Get density matrix (6357.46167s) started
T02 << 1463195279.61313891 Get density matrix (6367.61819s) stopped
T02 >> 1463195279.61320210 Potential (1647.40700s) started
T02 << 1463195289.19551992 Potential (1656.98932s) stopped
T02 >> 1463195289.19559097 Get density matrix (6367.61824s) started
T02 << 1463195317.11772394 Get density matrix (6395.54037s) stopped
T02 >> 1463195317.11779404 Prepare TCI loop (498.36957s) started
T02 >> 1463195317.11831307 Get neighbors (373.63258s) started
T02 << 1463195319.48568106 Get neighbors (375.99995s) stopped
T02 >> 1463195319.48604298 broadcast dH (124.53492s) started
T02 << 1463195320.58703399 broadcast dH (125.63591s) stopped
T02 << 1463195320.58708310 Prepare TCI loop (501.83886s) stopped
T02 >> 1463195320.58710289 Not so complicated loop (1102.04292s) started
T02 << 1463195327.45239997 Not so complicated loop (1108.90822s) stopped
T02 >> 1463195327.60333395 Complicated loop (2308.48945s) started
T02 << 1463195341.78379107 Complicated loop (2322.66991s) stopped
T02 >> 1463195341.79727197 Wait for sum (0.01872s) started
T02 << 1463195341.79736900 Wait for sum (0.01882s) stopped
T02 << 1463195341.79738307 LCAO forces (12012.85689s) stopped
T02 << 1463195357.99789095 Force calculation (14921.79785s) stopped
T02 >> 1463195358.01864910 Initialization (26141.68145s) started
T02 << 1463195358.01884794 Initialization (26141.68165s) stopped
T02 >> 1463195358.01925492 Initialization (26141.68167s) started
T02 << 1463195358.01939201 Initialization (26141.68181s) stopped
T02 >> 1463195358.01952696 Initialization (26141.68182s) started
T02 << 1463195358.01966596 Initialization (26141.68196s) stopped
T02 >> 1463195378.33789492 Initialization (26141.68198s) started
T02 >> 1463195378.45041299 Basic WFS set positions (26.67682s) started
T02 >> 1463195378.45044303 Redistribute (0.06068s) started
T02 << 1463195378.45594096 Redistribute (0.06617s) stopped
T02 << 1463195378.64727092 Basic WFS set positions (26.87367s) stopped
T02 >> 1463195378.64737296 Basis functions set positions (400.25072s) started
T02 << 1463195381.17284703 Basis functions set positions (402.77619s) stopped
T02 >> 1463195381.17760205 TCI: Calculate S, T, P (3780.35933s) started
T02 << 1463195405.10338211 TCI: Calculate S, T, P (3804.28511s) stopped
T02 >> 1463195405.10353398 blocked summation (7927.69110s) started
T02 << 1463195466.95666695 blocked summation (7989.54423s) stopped
T02 >> 1463195466.96535206 Scalapack redistribute (863.54684s) started
T02 << 1463195469.64971304 Scalapack redistribute (866.23121s) stopped
T02 >> 1463195469.65074492 blocked summation (7989.54427s) started
T02 << 1463195470.67370391 blocked summation (7990.56723s) stopped
T02 >> 1463195470.68350697 Scalapack redistribute (866.23127s) started
T02 << 1463195470.97068310 Scalapack redistribute (866.51845s) stopped
T02 >> 1463195470.97290397 Redistribute (0.25711s) started
T02 << 1463195470.98800802 Redistribute (0.27221s) stopped
T02 >> 1463195472.85946393 Redistribute (0.27224s) started
T02 << 1463195472.86027503 Redistribute (0.27305s) stopped
T02 >> 1463195472.87878799 LCAO WFS Initialize (12794.01797s) started
T02 >> 1463195472.87883306 Density initialize from wavefunctions (2471.00427s) started
T02 >> 1463195472.88245893 Calculate density matrix (1695.04120s) started
T02 << 1463195482.78134799 Calculate density matrix (1704.94009s) stopped
T02 >> 1463195482.78141999 Construct density (226.48411s) started
T02 << 1463195484.10551906 Construct density (227.80820s) stopped
T02 >> 1463195484.11946297 Symmetrize density (0.01380s) started
T02 << 1463195484.11953306 Symmetrize density (0.01387s) stopped
T02 << 1463195487.30487800 Density initialize from wavefunctions (2485.43032s) stopped
T02 >> 1463195487.30568910 Hamiltonian (10321.97360s) started
T02 >> 1463195487.30573606 vbar (4.13637s) started
T02 << 1463195487.33331490 vbar (4.16395s) stopped
T02 >> 1463195487.33347797 XC 3D grid (4750.78538s) started
T02 >> 1463195487.80061603 van der Waals (4596.58569s) started
T02 >> 1463195487.90492392 semilocal (933.02804s) started
T02 << 1463195493.35570502 semilocal (938.47882s) stopped
T02 >> 1463195493.42422509 redistribute (457.14528s) started
T02 << 1463195494.41428900 redistribute (458.13535s) stopped
T02 >> 1463195494.41434002 libvdwxc nonlocal (3176.20426s) started
T02 << 1463195512.84364700 libvdwxc nonlocal (3194.63357s) stopped
T02 >> 1463195512.84372401 redistribute (458.13539s) started
T02 << 1463195514.41115499 redistribute (459.70282s) stopped
T02 << 1463195514.41227293 van der Waals (4623.19734s) stopped
T02 << 1463195514.83698511 XC 3D grid (4778.28889s) stopped
T02 >> 1463195514.83705306 Poisson (1703.65228s) started
T02 << 1463195524.24584293 Poisson (1713.06107s) stopped
T02 >> 1463195524.24593210 Hartree integrate/restrict (65.85106s) started
T02 << 1463195524.28612399 Hartree integrate/restrict (65.89125s) stopped
T02 >> 1463195524.28624511 Hartree integrate/restrict (65.89134s) started
T02 << 1463195524.61556697 Hartree integrate/restrict (66.22066s) stopped
T02 >> 1463195524.61564803 Atomic (2006.54939s) started
T02 >> 1463195524.61965799 XC Correction (0.00679s) started
T02 << 1463195524.61968303 XC Correction (0.00681s) stopped
T02 << 1463195538.47722101 Atomic (2020.41097s) stopped
T02 >> 1463195538.47741890 Communicate (1790.90859s) started
T02 << 1463195553.13339210 Communicate (1805.56456s) stopped
T02 << 1463195553.13343811 Hamiltonian (10387.80135s) stopped
T02 << 1463195553.13345289 LCAO WFS Initialize (12874.27263s) stopped
T02 << 1463195553.14577389 Initialization (26316.48986s) stopped
T02 >> 1463195553.17384005 SCF-cycle (113886.71813s) started
T02 >> 1463195553.17390108 LCAO eigensolver (60724.18330s) started
T02 >> 1463195553.17391610 Potential matrix (1258.69280s) started
T02 << 1463195554.57753205 Potential matrix (1260.09642s) stopped
T02 >> 1463195554.57760096 DistributedAtomicCorrection (704.16102s) started
T02 << 1463195555.41103792 DistributedAtomicCorrection (704.99446s) stopped
T02 >> 1463195555.41114807 Distribute overlap matrix (6514.97853s) started
T02 >> 1463195555.41117096 blocked summation (5463.61217s) started
T02 << 1463195563.57154608 blocked summation (5471.77254s) stopped
T02 >> 1463195563.58049202 Scalapack redistribute (1042.90041s) started
T02 << 1463195563.87894511 Scalapack redistribute (1043.19887s) stopped
T02 << 1463195563.87901998 Distribute overlap matrix (6523.44640s) stopped
T02 >> 1463195563.88331103 Blacs Orbital Layouts (49778.80634s) started
T02 >> 1463195563.89090800 General diagonalize (49514.10485s) started
T02 << 1463195621.62400699 General diagonalize (49571.83795s) stopped
T02 >> 1463195621.62404895 Redistribute coefs (4.38660s) started
T02 << 1463195621.62886405 Redistribute coefs (4.39142s) stopped
T02 >> 1463195621.62890291 Send coefs to domains (252.77319s) started
T02 << 1463195622.14203501 Send coefs to domains (253.28632s) stopped
T02 << 1463195622.14228392 Blacs Orbital Layouts (49837.06532s) stopped
T02 >> 1463195622.14231801 Calculate projections (2463.25333s) started
T02 << 1463195624.94815803 Calculate projections (2466.05917s) stopped
T02 << 1463195624.94834208 LCAO eigensolver (60795.95774s) stopped
T02 >> 1463195626.08382392 Density (13443.73433s) started
T02 >> 1463195626.08383894 Pseudo density (11104.89065s) started
T02 >> 1463195626.08645892 Calculate density matrix (10146.65262s) started
T02 << 1463195640.43543601 Calculate density matrix (10161.00160s) stopped
T02 >> 1463195640.43553209 Construct density (943.90601s) started
T02 << 1463195641.75963593 Construct density (945.23012s) stopped
T02 >> 1463195641.77572894 Symmetrize density (0.05841s) started
T02 << 1463195641.77578402 Symmetrize density (0.05846s) stopped
T02 << 1463195641.77812004 Pseudo density (11120.58493s) stopped
T02 >> 1463195641.77817607 Atomic density matrices (2047.31514s) started
T02 << 1463195644.68472695 Atomic density matrices (2050.22169s) stopped
T02 >> 1463195644.68477893 Multipole moments (10.28259s) started
T02 << 1463195644.70373392 Multipole moments (10.30154s) stopped
T02 >> 1463195644.70375896 Normalize (4.52571s) started
T02 << 1463195644.70996189 Normalize (4.53192s) stopped
T02 >> 1463195644.70999908 Mix (276.65858s) started
T02 << 1463195645.07405591 Mix (277.02264s) stopped
T02 << 1463195645.07409811 Density (13462.72461s) stopped
T02 >> 1463195645.07412195 Hamiltonian (38652.74462s) started
T02 >> 1463195645.07413697 vbar (17.19189s) started
T02 << 1463195645.09243011 vbar (17.21018s) stopped
T02 >> 1463195645.09250903 XC 3D grid (19658.10083s) started
T02 >> 1463195645.56666994 van der Waals (19021.51769s) started
T02 >> 1463195645.67263198 semilocal (3823.84262s) started
T02 << 1463195651.14255309 semilocal (3829.31254s) stopped
T02 >> 1463195651.21227288 redistribute (1941.71782s) started
T02 << 1463195652.10709906 redistribute (1942.61265s) stopped
T02 >> 1463195652.10722899 libvdwxc nonlocal (13130.86561s) started
T02 << 1463195670.52089500 libvdwxc nonlocal (13149.27927s) stopped
T02 >> 1463195670.52096605 redistribute (1942.61268s) started
T02 << 1463195672.52609897 redistribute (1944.61781s) stopped
T02 << 1463195672.52747202 van der Waals (19048.47849s) stopped
T02 << 1463195672.94905806 XC 3D grid (19685.95738s) stopped
T02 >> 1463195672.94910002 Poisson (3429.98510s) started
T02 << 1463195677.39076805 Poisson (3434.42677s) stopped
T02 >> 1463195677.39085293 Hartree integrate/restrict (270.63437s) started
T02 << 1463195677.42768407 Hartree integrate/restrict (270.67120s) stopped
T02 >> 1463195677.42779708 Hartree integrate/restrict (270.67128s) started
T02 << 1463195677.77965593 Hartree integrate/restrict (271.02314s) stopped
T02 >> 1463195677.77973008 Atomic (7991.64452s) started
T02 >> 1463195677.78296900 XC Correction (0.02673s) started
T02 << 1463195677.78299499 XC Correction (0.02675s) stopped
T02 << 1463195691.62626004 Atomic (8005.49105s) stopped
T02 >> 1463195691.62639999 Communicate (7284.97270s) started
T02 << 1463195706.01981091 Communicate (7299.36611s) stopped
T02 << 1463195706.01984692 Hamiltonian (38713.69035s) stopped
T02 >> 1463195706.01987100 LCAO eigensolver (60795.95775s) started
T02 >> 1463195706.01988411 Potential matrix (1260.09646s) started
T02 << 1463195707.44416809 Potential matrix (1261.52074s) stopped
T02 >> 1463195707.44424105 DistributedAtomicCorrection (704.99449s) started
T02 << 1463195708.28527689 DistributedAtomicCorrection (705.83553s) stopped
T02 >> 1463195708.28539205 Distribute overlap matrix (6523.44641s) started
T02 >> 1463195708.28541589 blocked summation (5471.77258s) started
T02 << 1463195716.44833708 blocked summation (5479.93550s) stopped
T02 >> 1463195716.45833397 Scalapack redistribute (1043.19892s) started
T02 << 1463195716.74808407 Scalapack redistribute (1043.48867s) stopped
T02 << 1463195716.74818110 Distribute overlap matrix (6531.90920s) stopped
T02 >> 1463195716.75278807 Blacs Orbital Layouts (49837.06534s) started
T02 >> 1463195716.76062989 General diagonalize (49571.83798s) started
T02 << 1463195772.73982000 General diagonalize (49627.81717s) stopped
T02 >> 1463195772.73987389 Redistribute coefs (4.39145s) started
T02 << 1463195772.74519706 Redistribute coefs (4.39677s) stopped
T02 >> 1463195772.74525404 Send coefs to domains (253.28638s) started
T02 << 1463195772.86225009 Send coefs to domains (253.40338s) stopped
T02 << 1463195772.86254907 Blacs Orbital Layouts (49893.17510s) stopped
T02 >> 1463195772.86259508 Calculate projections (2466.05922s) started
T02 << 1463195775.65261698 Calculate projections (2468.84924s) stopped
T02 << 1463195775.65285802 LCAO eigensolver (60865.59074s) stopped
T02 >> 1463195776.79426694 Density (13462.72462s) started
T02 >> 1463195776.79428291 Pseudo density (11120.58498s) started
T02 >> 1463195776.79679704 Calculate density matrix (10161.00167s) started
T02 << 1463195791.11320806 Calculate density matrix (10175.31808s) stopped
T02 >> 1463195791.11328602 Construct density (945.23017s) started
T02 << 1463195792.42934299 Construct density (946.54622s) stopped
T02 >> 1463195792.44340301 Symmetrize density (0.05848s) started
T02 << 1463195792.44347191 Symmetrize density (0.05855s) stopped
T02 << 1463195792.44548988 Pseudo density (11136.23619s) stopped
T02 >> 1463195792.44555712 Atomic density matrices (2050.22172s) started
T02 << 1463195795.40225911 Atomic density matrices (2053.17842s) stopped
T02 >> 1463195795.40231490 Multipole moments (10.30156s) started
T02 << 1463195795.42026711 Multipole moments (10.31951s) stopped
T02 >> 1463195795.42029309 Normalize (4.53194s) started
T02 << 1463195795.42615891 Normalize (4.53781s) stopped
T02 >> 1463195795.42621994 Mix (277.02268s) started
T02 << 1463195795.77272511 Mix (277.36919s) stopped
T02 << 1463195795.77278209 Density (13481.70313s) stopped
T02 >> 1463195795.77281308 Hamiltonian (38713.69036s) started
T02 >> 1463195795.77283001 vbar (17.21023s) started
T02 << 1463195795.80038190 vbar (17.23778s) stopped
T02 >> 1463195795.80053711 XC 3D grid (19685.95741s) started
T02 >> 1463195796.28315091 van der Waals (19048.47853s) started
T02 >> 1463195796.38507390 semilocal (3829.31263s) started
T02 << 1463195801.81908393 semilocal (3834.74664s) stopped
T02 >> 1463195801.88855696 redistribute (1944.61787s) started
T02 << 1463195802.83768606 redistribute (1945.56700s) stopped
T02 >> 1463195802.83786988 libvdwxc nonlocal (13149.27932s) started
T02 << 1463195821.65635610 libvdwxc nonlocal (13168.09781s) stopped
T02 >> 1463195821.65643096 redistribute (1945.56704s) started
T02 << 1463195823.30396008 redistribute (1947.21457s) stopped
T02 << 1463195823.30546498 van der Waals (19075.50085s) stopped
T02 << 1463195823.81022096 XC 3D grid (19713.96710s) stopped
T02 >> 1463195823.81027102 Poisson (3434.42683s) started
T02 << 1463195828.28177691 Poisson (3438.89834s) stopped
T02 >> 1463195828.28185892 Hartree integrate/restrict (271.02317s) started
T02 << 1463195828.32860398 Hartree integrate/restrict (271.06991s) stopped
T02 >> 1463195828.32867503 Hartree integrate/restrict (271.06996s) started
T02 << 1463195828.65906811 Hartree integrate/restrict (271.40035s) stopped
T02 >> 1463195828.65916109 Atomic (8005.49108s) started
T02 >> 1463195828.66294408 XC Correction (0.02677s) started
T02 << 1463195828.66297603 XC Correction (0.02680s) stopped
T02 << 1463195842.49026203 Atomic (8019.32218s) stopped
T02 >> 1463195842.49041796 Communicate (7299.36614s) started
T02 << 1463195857.10095596 Communicate (7313.97668s) stopped
T02 << 1463195857.10099101 Hamiltonian (38775.01854s) stopped
T02 >> 1463195857.10101700 LCAO eigensolver (60865.59076s) started
T02 >> 1463195857.10103106 Potential matrix (1261.52079s) started
T02 << 1463195858.52007890 Potential matrix (1262.93983s) stopped
T02 >> 1463195858.52016592 DistributedAtomicCorrection (705.83557s) started
T02 << 1463195859.37917304 DistributedAtomicCorrection (706.69458s) stopped
T02 >> 1463195859.37931800 Distribute overlap matrix (6531.90921s) started
T02 >> 1463195859.37934303 blocked summation (5479.93553s) started
T02 << 1463195867.64947510 blocked summation (5488.20566s) stopped
T02 >> 1463195867.65979910 Scalapack redistribute (1043.48873s) started
T02 << 1463195867.94828296 Scalapack redistribute (1043.77722s) stopped
T02 << 1463195867.94837904 Distribute overlap matrix (6540.47828s) stopped
T02 >> 1463195867.95328498 Blacs Orbital Layouts (49893.17512s) started
T02 >> 1463195867.96127796 General diagonalize (49627.81721s) started
T02 << 1463195926.33979893 General diagonalize (49686.19574s) stopped
T02 >> 1463195926.33985090 Redistribute coefs (4.39682s) started
T02 << 1463195926.34515500 Redistribute coefs (4.40212s) stopped
T02 >> 1463195926.34520888 Send coefs to domains (253.40342s) started
T02 << 1463195926.44191504 Send coefs to domains (253.50013s) stopped
T02 << 1463195926.44224906 Blacs Orbital Layouts (49951.66408s) stopped
T02 >> 1463195926.44229889 Calculate projections (2468.84931s) started
T02 << 1463195929.23277402 Calculate projections (2471.63978s) stopped
T02 << 1463195929.23314095 LCAO eigensolver (60937.72288s) stopped
T02 >> 1463195930.37308192 Density (13481.70315s) started
T02 >> 1463195930.37309790 Pseudo density (11136.23624s) started
T02 >> 1463195930.37532592 Calculate density matrix (10175.31813s) started
T02 << 1463195944.73477507 Calculate density matrix (10189.67758s) stopped
T02 >> 1463195944.73487401 Construct density (946.54628s) started
T02 << 1463195946.04984999 Construct density (947.86126s) stopped
T02 >> 1463195946.06385493 Symmetrize density (0.05857s) started
T02 << 1463195946.06392407 Symmetrize density (0.05864s) stopped
T02 << 1463195946.06593204 Pseudo density (11151.92907s) stopped
T02 >> 1463195946.06599998 Atomic density matrices (2053.17845s) started
T02 << 1463195949.00369000 Atomic density matrices (2056.11614s) stopped
T02 >> 1463195949.00374603 Multipole moments (10.31953s) started
T02 << 1463195949.02277708 Multipole moments (10.33856s) stopped
T02 >> 1463195949.02280211 Normalize (4.53785s) started
T02 << 1463195949.02863407 Normalize (4.54368s) stopped
T02 >> 1463195949.02870202 Mix (277.36924s) started
T02 << 1463195949.46943903 Mix (277.80998s) stopped
T02 << 1463195949.46950006 Density (13500.79957s) stopped
T02 >> 1463195949.46953011 Hamiltonian (38775.01855s) started
T02 >> 1463195949.46954393 vbar (17.23787s) started
T02 << 1463195949.49947095 vbar (17.26779s) stopped
T02 >> 1463195949.49956894 XC 3D grid (19713.96713s) started
T02 >> 1463195949.97676206 van der Waals (19075.50091s) started
T02 >> 1463195950.08190608 semilocal (3834.74673s) started
T02 << 1463195955.55041003 semilocal (3840.21524s) stopped
T02 >> 1463195955.61991501 redistribute (1947.21466s) started
T02 << 1463195956.57507610 redistribute (1948.16982s) stopped
T02 >> 1463195956.57526398 libvdwxc nonlocal (13168.09786s) started
T02 << 1463195975.35216904 libvdwxc nonlocal (13186.87477s) stopped
T02 >> 1463195975.35225296 redistribute (1948.16986s) started
T02 << 1463195977.01912403 redistribute (1949.83673s) stopped
T02 << 1463195977.02137208 van der Waals (19102.54552s) stopped
T02 << 1463195977.42645597 XC 3D grid (19741.89402s) stopped
T02 >> 1463195977.42650390 Poisson (3438.89840s) started
T02 << 1463195981.85354495 Poisson (3443.32544s) stopped
T02 >> 1463195981.85363793 Hartree integrate/restrict (271.40040s) started
T02 << 1463195981.89639211 Hartree integrate/restrict (271.44315s) stopped
T02 >> 1463195981.89645910 Hartree integrate/restrict (271.44320s) started
T02 << 1463195982.24180293 Hartree integrate/restrict (271.78854s) stopped
T02 >> 1463195982.24189806 Atomic (8019.32221s) started
T02 >> 1463195982.24540997 XC Correction (0.02681s) started
T02 << 1463195982.24543405 XC Correction (0.02684s) stopped
T02 << 1463195996.07625604 Atomic (8033.15656s) stopped
T02 >> 1463195996.07641697 Communicate (7313.97670s) started
T02 << 1463196010.61571908 Communicate (7328.51600s) stopped
T02 << 1463196010.61575794 Hamiltonian (38836.16478s) stopped
T02 >> 1463196010.61578488 LCAO eigensolver (60937.72290s) started
T02 >> 1463196010.61579895 Potential matrix (1262.93988s) started
T02 << 1463196012.03959703 Potential matrix (1264.36368s) stopped
T02 >> 1463196012.03968906 DistributedAtomicCorrection (706.69462s) started
T02 << 1463196012.89132309 DistributedAtomicCorrection (707.54625s) stopped
T02 >> 1463196012.89147210 Distribute overlap matrix (6540.47829s) started
T02 >> 1463196012.89149904 blocked summation (5488.20570s) started
T02 << 1463196021.17026496 blocked summation (5496.48447s) stopped
T02 >> 1463196021.17943811 Scalapack redistribute (1043.77726s) started
T02 << 1463196021.46886897 Scalapack redistribute (1044.06669s) stopped
T02 << 1463196021.46898103 Distribute overlap matrix (6549.05580s) stopped
T02 >> 1463196021.47417903 Blacs Orbital Layouts (49951.66410s) started
T02 >> 1463196021.48195505 General diagonalize (49686.19578s) started
T02 << 1463196079.28591204 General diagonalize (49743.99973s) stopped
T02 >> 1463196079.28596401 Redistribute coefs (4.40216s) started
T02 << 1463196079.29113197 Redistribute coefs (4.40733s) stopped
T02 >> 1463196079.29118109 Send coefs to domains (253.50022s) started
T02 << 1463196080.22602391 Send coefs to domains (254.43506s) stopped
T02 << 1463196080.22631192 Blacs Orbital Layouts (50010.41623s) stopped
T02 >> 1463196080.22635889 Calculate projections (2471.63985s) started
T02 << 1463196083.02088904 Calculate projections (2474.43438s) stopped
T02 << 1463196083.02126598 LCAO eigensolver (61010.12838s) stopped
T02 >> 1463196084.17834592 Density (13500.79958s) started
T02 >> 1463196084.17836189 Pseudo density (11151.92913s) started
T02 >> 1463196084.18066001 Calculate density matrix (10189.67766s) started
T02 << 1463196098.84883189 Calculate density matrix (10204.34583s) stopped
T02 >> 1463196098.84890008 Construct density (947.86132s) started
T02 << 1463196100.17479706 Construct density (949.18722s) stopped
T02 >> 1463196100.18937111 Symmetrize density (0.05865s) started
T02 << 1463196100.18944192 Symmetrize density (0.05872s) stopped
T02 << 1463196100.19147611 Pseudo density (11167.94224s) stopped
T02 >> 1463196100.19154501 Atomic density matrices (2056.11617s) started
T02 << 1463196103.10547400 Atomic density matrices (2059.03009s) stopped
T02 >> 1463196103.10553098 Multipole moments (10.33858s) started
T02 << 1463196103.12369394 Multipole moments (10.35674s) stopped
T02 >> 1463196103.12371993 Normalize (4.54373s) started
T02 << 1463196103.13000011 Normalize (4.55001s) stopped
T02 >> 1463196103.13007998 Mix (277.81004s) started
T02 << 1463196103.63741994 Mix (278.31738s) stopped
T02 << 1463196103.63747311 Density (13520.25871s) stopped
T02 >> 1463196103.63749909 Hamiltonian (38836.16479s) started
T02 >> 1463196103.63751507 vbar (17.26785s) started
T02 << 1463196103.66074109 vbar (17.29107s) stopped
T02 >> 1463196103.66083908 XC 3D grid (19741.89406s) started
T02 >> 1463196104.13472104 van der Waals (19102.54560s) started
T02 >> 1463196104.23871803 semilocal (3840.21529s) started
T02 << 1463196109.65509892 semilocal (3845.63167s) stopped
T02 >> 1463196109.72471189 redistribute (1949.83681s) started
T02 << 1463196110.71580005 redistribute (1950.82789s) stopped
T02 >> 1463196110.71598291 libvdwxc nonlocal (13186.87482s) started
T02 << 1463196129.49134803 libvdwxc nonlocal (13205.65019s) stopped
T02 >> 1463196129.49140501 redistribute (1950.82793s) started
T02 << 1463196131.12160707 redistribute (1952.45814s) stopped
T02 << 1463196131.12314296 van der Waals (19129.53403s) stopped
T02 << 1463196131.53441906 XC 3D grid (19769.76764s) stopped
T02 >> 1463196131.53447890 Poisson (3443.32551s) started
T02 << 1463196135.91068006 Poisson (3447.70171s) stopped
T02 >> 1463196135.91078591 Hartree integrate/restrict (271.78858s) started
T02 << 1463196135.95646310 Hartree integrate/restrict (271.83426s) stopped
T02 >> 1463196135.95660591 Hartree integrate/restrict (271.83436s) started
T02 << 1463196136.28386211 Hartree integrate/restrict (272.16162s) stopped
T02 >> 1463196136.28395510 Atomic (8033.15660s) started
T02 >> 1463196136.28750992 XC Correction (0.02685s) started
T02 << 1463196136.28753901 XC Correction (0.02688s) stopped
T02 << 1463196149.85275698 Atomic (8046.72540s) stopped
T02 >> 1463196149.85290909 Communicate (7328.51603s) started
T02 << 1463196164.51708102 Communicate (7343.18020s) stopped
T02 << 1463196164.51712608 Hamiltonian (38897.04442s) stopped
T02 >> 1463196164.51715398 LCAO eigensolver (61010.12840s) started
T02 >> 1463196164.51716805 Potential matrix (1264.36373s) started
T02 << 1463196165.93421602 Potential matrix (1265.78078s) stopped
T02 >> 1463196165.93432212 DistributedAtomicCorrection (707.54630s) started
T02 << 1463196166.79592490 DistributedAtomicCorrection (708.40790s) stopped
T02 >> 1463196166.79607606 Distribute overlap matrix (6549.05581s) started
T02 >> 1463196166.79610109 blocked summation (5496.48451s) started
T02 << 1463196174.98534989 blocked summation (5504.67376s) stopped
T02 >> 1463196174.99521399 Scalapack redistribute (1044.06676s) started
T02 << 1463196175.27814388 Scalapack redistribute (1044.34969s) stopped
T02 << 1463196175.27825809 Distribute overlap matrix (6557.53799s) stopped
T02 >> 1463196175.28228402 Blacs Orbital Layouts (50010.41625s) started
T02 >> 1463196175.29001498 General diagonalize (49743.99977s) started
T02 << 1463196233.34031200 General diagonalize (49802.05007s) stopped
T02 >> 1463196233.34036493 Redistribute coefs (4.40737s) started
T02 << 1463196233.34559989 Redistribute coefs (4.41260s) stopped
T02 >> 1463196233.34565210 Send coefs to domains (254.43511s) started
T02 << 1463196233.44297600 Send coefs to domains (254.53243s) stopped
T02 << 1463196233.44317198 Blacs Orbital Layouts (50068.57714s) stopped
T02 >> 1463196233.44321609 Calculate projections (2474.43444s) started
T02 << 1463196236.23729205 Calculate projections (2477.22852s) stopped
T02 << 1463196236.23766708 LCAO eigensolver (61081.84892s) stopped
T02 << 1463196237.39186502 SCF-cycle (114570.93615s) stopped
T02 >> 1463196241.91237211 Force calculation (14921.79788s) started
T02 >> 1463196241.91241097 LCAO forces (12012.85690s) started
T02 >> 1463196241.91276193 Initial (0.00389s) started
T02 << 1463196241.91277289 Initial (0.00391s) stopped
T02 >> 1463196241.92045307 Get density matrix (6395.54041s) started
T02 << 1463196251.12978292 Get density matrix (6404.74974s) stopped
T02 >> 1463196251.12984705 Potential (1656.98937s) started
T02 << 1463196260.64687204 Potential (1666.50639s) stopped
T02 >> 1463196260.64694691 Get density matrix (6404.74979s) started
T02 << 1463196288.70182610 Get density matrix (6432.80467s) stopped
T02 >> 1463196288.70198298 Prepare TCI loop (501.83887s) started
T02 >> 1463196288.70253897 Get neighbors (376.00001s) started
T02 << 1463196291.15887189 Get neighbors (378.45634s) stopped
T02 >> 1463196291.15919590 broadcast dH (125.63594s) started
T02 << 1463196292.35886788 broadcast dH (126.83561s) stopped
T02 << 1463196292.35891700 Prepare TCI loop (505.49580s) stopped
T02 >> 1463196292.35893703 Not so complicated loop (1108.90826s) started
T02 << 1463196299.11157393 Not so complicated loop (1115.66090s) stopped
T02 >> 1463196299.26606297 Complicated loop (2322.66995s) started
T02 << 1463196313.42251301 Complicated loop (2336.82640s) stopped
T02 >> 1463196313.43817592 Wait for sum (0.01883s) started
T02 << 1463196313.43827510 Wait for sum (0.01893s) stopped
T02 << 1463196313.43829012 LCAO forces (12084.38278s) stopped
T02 << 1463196329.57885408 Force calculation (15009.46436s) stopped
T02 >> 1463196329.59963489 Initialization (26316.48988s) started
T02 << 1463196329.59983706 Initialization (26316.49008s) stopped
T02 >> 1463196329.60009694 Initialization (26316.49010s) started
T02 << 1463196329.60023403 Initialization (26316.49024s) stopped
T02 >> 1463196329.60036802 Initialization (26316.49025s) started
T02 << 1463196329.60050201 Initialization (26316.49038s) stopped
T02 >> 1463196349.93463111 Initialization (26316.49041s) started
T02 >> 1463196349.99895597 Basic WFS set positions (26.87371s) started
T02 >> 1463196349.99898601 Redistribute (0.06619s) started
T02 << 1463196349.99913406 Redistribute (0.06634s) stopped
T02 << 1463196350.19041491 Basic WFS set positions (27.06517s) stopped
T02 >> 1463196350.19048500 Basis functions set positions (402.77622s) started
T02 << 1463196352.78339005 Basis functions set positions (405.36913s) stopped
T02 >> 1463196352.78871202 TCI: Calculate S, T, P (3804.28515s) started
T02 << 1463196377.49067211 TCI: Calculate S, T, P (3828.98711s) stopped
T02 >> 1463196377.49082899 blocked summation (7990.56727s) started
T02 << 1463196439.69730997 blocked summation (8052.77375s) stopped
T02 >> 1463196439.70676303 Scalapack redistribute (866.51850s) started
T02 << 1463196439.99485493 Scalapack redistribute (866.80659s) stopped
T02 >> 1463196439.99591994 blocked summation (8052.77379s) started
T02 << 1463196440.83353209 blocked summation (8053.61141s) stopped
T02 >> 1463196440.84276605 Scalapack redistribute (866.80665s) started
T02 << 1463196441.24323702 Scalapack redistribute (867.20712s) stopped
T02 >> 1463196441.24559689 Redistribute (0.27307s) started
T02 << 1463196441.24645996 Redistribute (0.27393s) stopped
T02 >> 1463196443.24630094 Redistribute (0.27395s) started
T02 << 1463196443.24702597 Redistribute (0.27467s) stopped
T02 >> 1463196443.26192403 LCAO WFS Initialize (12874.27265s) started
T02 >> 1463196443.26199198 Density initialize from wavefunctions (2485.43040s) started
T02 >> 1463196443.26659012 Calculate density matrix (1704.94014s) started
T02 << 1463196453.09700108 Calculate density matrix (1714.77055s) stopped
T02 >> 1463196453.09706211 Construct density (227.80827s) started
T02 << 1463196454.41892791 Construct density (229.13013s) stopped
T02 >> 1463196454.43318391 Symmetrize density (0.01389s) started
T02 << 1463196454.43325210 Symmetrize density (0.01396s) stopped
T02 << 1463196457.72463489 Density initialize from wavefunctions (2499.89305s) stopped
T02 >> 1463196457.72515202 Hamiltonian (10387.80136s) started
T02 >> 1463196457.72517991 vbar (4.16404s) started
T02 << 1463196457.75468612 vbar (4.19355s) stopped
T02 >> 1463196457.75479794 XC 3D grid (4778.28895s) started
T02 >> 1463196458.21391606 van der Waals (4623.19738s) started
T02 >> 1463196458.32128501 semilocal (938.47888s) started
T02 << 1463196463.80819988 semilocal (943.96579s) stopped
T02 >> 1463196463.87778902 redistribute (459.70286s) started
T02 << 1463196464.77231407 redistribute (460.59738s) stopped
T02 >> 1463196464.77236509 libvdwxc nonlocal (3194.63362s) started
T02 << 1463196483.24507594 libvdwxc nonlocal (3213.10633s) stopped
T02 >> 1463196483.24514794 redistribute (460.59742s) started
T02 << 1463196484.85270095 redistribute (462.20498s) stopped
T02 << 1463196484.85435510 van der Waals (4649.83782s) stopped
T02 << 1463196485.32828593 XC 3D grid (4805.86244s) stopped
T02 >> 1463196485.32833791 Poisson (1713.06113s) started
T02 << 1463196495.77316689 Poisson (1723.50596s) stopped
T02 >> 1463196495.77333093 Hartree integrate/restrict (66.22069s) started
T02 << 1463196495.81589007 Hartree integrate/restrict (66.26325s) stopped
T02 >> 1463196495.81594992 Hartree integrate/restrict (66.26329s) started
T02 << 1463196496.14417195 Hartree integrate/restrict (66.59151s) stopped
T02 >> 1463196496.14425802 Atomic (2020.41099s) started
T02 >> 1463196496.14919305 XC Correction (0.00683s) started
T02 << 1463196496.14922690 XC Correction (0.00686s) stopped
T02 << 1463196510.06361008 Atomic (2034.33034s) stopped
T02 >> 1463196510.06388402 Communicate (1805.56460s) started
T02 << 1463196525.62386894 Communicate (1821.12458s) stopped
T02 << 1463196525.62390399 Hamiltonian (10455.70012s) stopped
T02 << 1463196525.62391806 LCAO WFS Initialize (12956.63464s) stopped
T02 << 1463196525.63707495 Initialization (26492.19285s) stopped
T02 >> 1463196525.66769695 SCF-cycle (114570.93617s) started
T02 >> 1463196525.66776609 LCAO eigensolver (61081.84894s) started
T02 >> 1463196525.66777992 Potential matrix (1265.78084s) started
T02 << 1463196527.09511900 Potential matrix (1267.20818s) stopped
T02 >> 1463196527.09520793 DistributedAtomicCorrection (708.40795s) started
T02 << 1463196527.95758891 DistributedAtomicCorrection (709.27033s) stopped
T02 >> 1463196527.95775199 Distribute overlap matrix (6557.53801s) started
T02 >> 1463196527.95777893 blocked summation (5504.67379s) started
T02 << 1463196536.04077196 blocked summation (5512.75679s) stopped
T02 >> 1463196536.05017805 Scalapack redistribute (1044.34976s) started
T02 << 1463196536.33562207 Scalapack redistribute (1044.63520s) stopped
T02 << 1463196536.33574009 Distribute overlap matrix (6565.91599s) stopped
T02 >> 1463196536.34046292 Blacs Orbital Layouts (50068.57716s) started
T02 >> 1463196536.34850192 General diagonalize (49802.05011s) started
T02 << 1463196594.27173591 General diagonalize (49859.97335s) stopped
T02 >> 1463196594.27178907 Redistribute coefs (4.41264s) started
T02 << 1463196594.27711010 Redistribute coefs (4.41796s) stopped
T02 >> 1463196594.27715993 Send coefs to domains (254.53247s) started
T02 << 1463196594.38306904 Send coefs to domains (254.63838s) stopped
T02 << 1463196594.38332605 Blacs Orbital Layouts (50126.62002s) stopped
T02 >> 1463196594.38336301 Calculate projections (2477.22858s) started
T02 << 1463196597.17025208 Calculate projections (2480.01547s) stopped
T02 << 1463196597.17064905 LCAO eigensolver (61153.35182s) stopped
T02 >> 1463196598.32769108 Density (13520.25872s) started
T02 >> 1463196598.32770801 Pseudo density (11167.94230s) started
T02 >> 1463196598.32996798 Calculate density matrix (10204.34587s) started
T02 << 1463196612.68056202 Calculate density matrix (10218.69647s) stopped
T02 >> 1463196612.68063593 Construct density (949.18729s) started
T02 << 1463196614.00230098 Construct density (950.50895s) stopped
T02 >> 1463196614.01683497 Symmetrize density (0.05874s) started
T02 << 1463196614.01690412 Symmetrize density (0.05881s) stopped
T02 << 1463196614.01874995 Pseudo density (11183.63334s) stopped
T02 >> 1463196614.01881909 Atomic density matrices (2059.03012s) started
T02 << 1463196616.92667007 Atomic density matrices (2061.93797s) stopped
T02 >> 1463196616.92672801 Multipole moments (10.35676s) started
T02 << 1463196616.94521689 Multipole moments (10.37525s) stopped
T02 >> 1463196616.94524193 Normalize (4.55007s) started
T02 << 1463196616.95111704 Normalize (4.55594s) stopped
T02 >> 1463196616.95116901 Mix (278.31743s) started
T02 << 1463196617.33318496 Mix (278.69945s) stopped
T02 << 1463196617.33322501 Density (13539.26426s) stopped
T02 >> 1463196617.33325195 Hamiltonian (38897.04443s) started
T02 >> 1463196617.33326697 vbar (17.29113s) started
T02 << 1463196617.37242794 vbar (17.33029s) stopped
T02 >> 1463196617.37252593 XC 3D grid (19769.76769s) started
T02 >> 1463196617.82551503 van der Waals (19129.53410s) started
T02 >> 1463196617.93185902 semilocal (3845.63178s) started
T02 << 1463196623.28332496 semilocal (3850.98324s) stopped
T02 >> 1463196623.35091496 redistribute (1952.45820s) started
T02 << 1463196624.37361908 redistribute (1953.48091s) stopped
T02 >> 1463196624.37381101 libvdwxc nonlocal (13205.65023s) started
T02 << 1463196643.21016407 libvdwxc nonlocal (13224.48658s) stopped
T02 >> 1463196643.21023107 redistribute (1953.48095s) started
T02 << 1463196644.81351995 redistribute (1955.08424s) stopped
T02 << 1463196644.81531692 van der Waals (19156.52390s) stopped
T02 << 1463196645.23438311 XC 3D grid (19797.62954s) stopped
T02 >> 1463196645.23445511 Poisson (3447.70180s) started
T02 << 1463196649.67696190 Poisson (3452.14430s) stopped
T02 >> 1463196649.67703509 Hartree integrate/restrict (272.16166s) started
T02 << 1463196649.72106695 Hartree integrate/restrict (272.20569s) stopped
T02 >> 1463196649.72112989 Hartree integrate/restrict (272.20573s) started
T02 << 1463196650.09506011 Hartree integrate/restrict (272.57966s) stopped
T02 >> 1463196650.09517288 Atomic (8046.72542s) started
T02 >> 1463196650.09931993 XC Correction (0.02689s) started
T02 << 1463196650.09934807 XC Correction (0.02692s) stopped
T02 << 1463196664.05161500 Atomic (8060.68187s) stopped
T02 >> 1463196664.05179501 Communicate (7343.18023s) started
T02 << 1463196679.48494506 Communicate (7358.61338s) stopped
T02 << 1463196679.48498011 Hamiltonian (38959.19616s) stopped
T02 >> 1463196679.48500609 LCAO eigensolver (61153.35184s) started
T02 >> 1463196679.48502111 Potential matrix (1267.20824s) started
T02 << 1463196680.90381694 Potential matrix (1268.62703s) stopped
T02 >> 1463196680.90392208 DistributedAtomicCorrection (709.27037s) started
T02 << 1463196681.75681806 DistributedAtomicCorrection (710.12327s) stopped
T02 >> 1463196681.75697398 Distribute overlap matrix (6565.91601s) started
T02 >> 1463196681.75699997 blocked summation (5512.75683s) started
T02 << 1463196689.79333997 blocked summation (5520.79317s) stopped
T02 >> 1463196689.80262995 Scalapack redistribute (1044.63527s) started
T02 << 1463196690.08221197 Scalapack redistribute (1044.91485s) stopped
T02 << 1463196690.08234310 Distribute overlap matrix (6574.24138s) stopped
T02 >> 1463196690.08619094 Blacs Orbital Layouts (50126.62004s) started
T02 >> 1463196690.09417701 General diagonalize (49859.97339s) started
T02 << 1463196747.54688597 General diagonalize (49917.42610s) stopped
T02 >> 1463196747.54693699 Redistribute coefs (4.41800s) started
T02 << 1463196747.55233002 Redistribute coefs (4.42339s) stopped
T02 >> 1463196747.55237794 Send coefs to domains (254.63842s) started
T02 << 1463196747.65015697 Send coefs to domains (254.73620s) stopped
T02 << 1463196747.65037107 Blacs Orbital Layouts (50184.18422s) stopped
T02 >> 1463196747.65042090 Calculate projections (2480.01553s) started
T02 << 1463196750.44120598 Calculate projections (2482.80632s) stopped
T02 << 1463196750.44158602 LCAO eigensolver (61224.30842s) stopped
T02 >> 1463196751.59470701 Density (13539.26427s) started
T02 >> 1463196751.59472489 Pseudo density (11183.63339s) started
T02 >> 1463196751.59709811 Calculate density matrix (10218.69651s) started
T02 << 1463196765.94638801 Calculate density matrix (10233.04580s) stopped
T02 >> 1463196765.94647193 Construct density (950.50901s) started
T02 << 1463196767.26700091 Construct density (951.82954s) stopped
T02 >> 1463196767.28309393 Symmetrize density (0.05883s) started
T02 << 1463196767.28315997 Symmetrize density (0.05890s) stopped
T02 << 1463196767.28501391 Pseudo density (11199.32368s) stopped
T02 >> 1463196767.28508091 Atomic density matrices (2061.93801s) started
T02 << 1463196770.22346091 Atomic density matrices (2064.87639s) stopped
T02 >> 1463196770.22353101 Multipole moments (10.37527s) started
T02 << 1463196770.24268508 Multipole moments (10.39442s) stopped
T02 >> 1463196770.24271011 Normalize (4.55598s) started
T02 << 1463196770.24851394 Normalize (4.56178s) stopped
T02 >> 1463196770.24856710 Mix (278.69949s) started
T02 << 1463196770.59688497 Mix (279.04780s) stopped
T02 << 1463196770.59692192 Density (13558.26648s) stopped
T02 >> 1463196770.59694791 Hamiltonian (38959.19617s) started
T02 >> 1463196770.59696388 vbar (17.33034s) started
T02 << 1463196770.62208509 vbar (17.35546s) stopped
T02 >> 1463196770.62218904 XC 3D grid (19797.62960s) started
T02 >> 1463196771.30373502 van der Waals (19156.52399s) started
T02 >> 1463196771.41086102 semilocal (3850.98333s) started
T02 << 1463196776.80012989 semilocal (3856.37260s) stopped
T02 >> 1463196776.86961198 redistribute (1955.08430s) started
T02 << 1463196777.86298299 redistribute (1956.07767s) stopped
T02 >> 1463196777.86317110 libvdwxc nonlocal (13224.48663s) started
T02 << 1463196796.45326591 libvdwxc nonlocal (13243.07672s) stopped
T02 >> 1463196796.45334697 redistribute (1956.07771s) started
T02 << 1463196798.03394794 redistribute (1957.65831s) stopped
T02 << 1463196798.03610992 van der Waals (19183.25636s) stopped
T02 << 1463196798.45642400 XC 3D grid (19825.46384s) stopped
T02 >> 1463196798.45647597 Poisson (3452.14436s) started
T02 << 1463196802.94210696 Poisson (3456.62999s) stopped
T02 >> 1463196802.94223404 Hartree integrate/restrict (272.57971s) started
T02 << 1463196802.98330903 Hartree integrate/restrict (272.62079s) stopped
T02 >> 1463196802.98336005 Hartree integrate/restrict (272.62082s) started
T02 << 1463196803.32305908 Hartree integrate/restrict (272.96052s) stopped
T02 >> 1463196803.32318401 Atomic (8060.68189s) started
T02 >> 1463196803.32687712 XC Correction (0.02694s) started
T02 << 1463196803.32689905 XC Correction (0.02696s) stopped
T02 << 1463196817.27149105 Atomic (8074.63020s) stopped
T02 >> 1463196817.27165508 Communicate (7358.61341s) started
T02 << 1463196832.45731401 Communicate (7373.79906s) stopped
T02 << 1463196832.45734406 Hamiltonian (39021.05657s) stopped
T02 >> 1463196832.45736790 LCAO eigensolver (61224.30844s) started
T02 >> 1463196832.45738101 Potential matrix (1268.62709s) started
T02 << 1463196833.88387203 Potential matrix (1270.05358s) stopped
T02 >> 1463196833.88395905 DistributedAtomicCorrection (710.12331s) started
T02 << 1463196834.73297310 DistributedAtomicCorrection (710.97233s) stopped
T02 >> 1463196834.73312497 Distribute overlap matrix (6574.24139s) started
T02 >> 1463196834.73315191 blocked summation (5520.79320s) started
T02 << 1463196842.80221009 blocked summation (5528.86226s) stopped
T02 >> 1463196842.81154799 Scalapack redistribute (1044.91493s) started
T02 << 1463196843.09493208 Scalapack redistribute (1045.19831s) stopped
T02 << 1463196843.09503698 Distribute overlap matrix (6582.60330s) stopped
T02 >> 1463196843.09910011 Blacs Orbital Layouts (50184.18425s) started
T02 >> 1463196843.10700107 General diagonalize (49917.42614s) started
T02 << 1463196901.70008898 General diagonalize (49976.01923s) stopped
T02 >> 1463196901.70014191 Redistribute coefs (4.42343s) started
T02 << 1463196901.70514703 Redistribute coefs (4.42844s) stopped
T02 >> 1463196901.70520806 Send coefs to domains (254.73625s) started
T02 << 1463196902.07555103 Send coefs to domains (255.10659s) stopped
T02 << 1463196902.07587695 Blacs Orbital Layouts (50243.16102s) stopped
T02 >> 1463196902.07593107 Calculate projections (2482.80638s) started
T02 << 1463196904.86641097 Calculate projections (2485.59686s) stopped
T02 << 1463196904.86681390 LCAO eigensolver (61296.71789s) stopped
T02 >> 1463196906.01132703 Density (13558.26650s) started
T02 >> 1463196906.01134300 Pseudo density (11199.32374s) started
T02 >> 1463196906.01398706 Calculate density matrix (10233.04586s) started
T02 << 1463196921.58996606 Calculate density matrix (10248.62184s) stopped
T02 >> 1463196921.59007406 Construct density (951.82960s) started
T02 << 1463196922.90335989 Construct density (953.14289s) stopped
T02 >> 1463196922.91728306 Symmetrize density (0.05892s) started
T02 << 1463196922.91735005 Symmetrize density (0.05898s) stopped
T02 << 1463196922.91922307 Pseudo density (11216.23162s) stopped
T02 >> 1463196922.91929197 Atomic density matrices (2064.87642s) started
T02 << 1463196925.77183509 Atomic density matrices (2067.72896s) stopped
T02 >> 1463196925.77189207 Multipole moments (10.39444s) started
T02 << 1463196925.79013801 Multipole moments (10.41268s) stopped
T02 >> 1463196925.79016304 Normalize (4.56182s) started
T02 << 1463196925.79598308 Normalize (4.56764s) stopped
T02 >> 1463196925.79608607 Mix (279.04784s) started
T02 << 1463196926.23554897 Mix (279.48730s) stopped
T02 << 1463196926.23561597 Density (13578.49079s) stopped
T02 >> 1463196926.23565197 Hamiltonian (39021.05658s) started
T02 >> 1463196926.23567009 vbar (17.35552s) started
T02 << 1463196926.27081990 vbar (17.39067s) stopped
T02 >> 1463196926.27098203 XC 3D grid (19825.46387s) started
T02 >> 1463196926.70616603 van der Waals (19183.25647s) started
T02 >> 1463196926.81249404 semilocal (3856.37268s) started
T02 << 1463196932.19556308 semilocal (3861.75575s) stopped
T02 >> 1463196932.26471901 redistribute (1957.65843s) started
T02 << 1463196933.26924992 redistribute (1958.66297s) stopped
T02 >> 1463196933.26944089 libvdwxc nonlocal (13243.07678s) started
T02 << 1463196952.01688600 libvdwxc nonlocal (13261.82422s) stopped
T02 >> 1463196952.01695490 redistribute (1958.66300s) started
T02 << 1463196953.62131691 redistribute (1960.26737s) stopped
T02 << 1463196953.62292290 van der Waals (19210.17323s) stopped
T02 << 1463196954.04393101 XC 3D grid (19853.23682s) stopped
T02 >> 1463196954.04398799 Poisson (3456.63009s) started
T02 << 1463196958.46804309 Poisson (3461.05414s) stopped
T02 >> 1463196958.46814704 Hartree integrate/restrict (272.96058s) started
T02 << 1463196958.51415491 Hartree integrate/restrict (273.00659s) stopped
T02 >> 1463196958.51422501 Hartree integrate/restrict (273.00663s) started
T02 << 1463196958.84908009 Hartree integrate/restrict (273.34148s) stopped
T02 >> 1463196958.84917998 Atomic (8074.63023s) started
T02 >> 1463196958.85290408 XC Correction (0.02697s) started
T02 << 1463196958.85292792 XC Correction (0.02700s) stopped
T02 << 1463196972.76624298 Atomic (8088.54729s) stopped
T02 >> 1463196972.76640010 Communicate (7373.79908s) started
T02 << 1463196987.93216705 Communicate (7388.96485s) stopped
T02 << 1463196987.93219590 Hamiltonian (39082.75312s) stopped
T02 >> 1463196987.93221807 LCAO eigensolver (61296.71790s) started
T02 >> 1463196987.93223095 Potential matrix (1270.05363s) started
T02 << 1463196989.34387803 Potential matrix (1271.46528s) stopped
T02 >> 1463196989.34396505 DistributedAtomicCorrection (710.97237s) started
T02 << 1463196990.19310904 DistributedAtomicCorrection (711.82151s) stopped
T02 >> 1463196990.19326401 Distribute overlap matrix (6582.60332s) started
T02 >> 1463196990.19329000 blocked summation (5528.86230s) started
T02 << 1463196998.47346306 blocked summation (5537.14247s) stopped
T02 >> 1463196998.48341799 Scalapack redistribute (1045.19837s) started
T02 << 1463196998.78507900 Scalapack redistribute (1045.50003s) stopped
T02 << 1463196998.78517103 Distribute overlap matrix (6591.19522s) stopped
T02 >> 1463196998.78945589 Blacs Orbital Layouts (50243.16104s) started
T02 >> 1463196998.79727101 General diagonalize (49976.01927s) started
T02 << 1463197055.18352199 General diagonalize (50032.40552s) stopped
T02 >> 1463197055.18356800 Redistribute coefs (4.42848s) started
T02 << 1463197055.18872809 Redistribute coefs (4.43364s) stopped
T02 >> 1463197055.18876696 Send coefs to domains (255.10669s) started
T02 << 1463197055.30493498 Send coefs to domains (255.22286s) stopped
T02 << 1463197055.30520296 Blacs Orbital Layouts (50299.67679s) stopped
T02 >> 1463197055.30523992 Calculate projections (2485.59692s) started
T02 << 1463197058.11299205 Calculate projections (2488.40467s) stopped
T02 << 1463197058.11343288 LCAO eigensolver (61366.89912s) stopped
T02 >> 1463197059.23661089 Density (13578.49080s) started
T02 >> 1463197059.23663211 Pseudo density (11216.23167s) started
T02 >> 1463197059.23959994 Calculate density matrix (10248.62191s) started
T02 << 1463197073.58670902 Calculate density matrix (10262.96902s) stopped
T02 >> 1463197073.58675909 Construct density (953.14295s) started
T02 << 1463197074.90532088 Construct density (954.46151s) stopped
T02 >> 1463197074.92188692 Symmetrize density (0.05900s) started
T02 << 1463197074.92194390 Symmetrize density (0.05906s) stopped
T02 << 1463197074.92426991 Pseudo density (11231.91931s) stopped
T02 >> 1463197074.92432499 Atomic density matrices (2067.72899s) started
T02 << 1463197077.87609291 Atomic density matrices (2070.68076s) stopped
T02 >> 1463197077.87614393 Multipole moments (10.41270s) started
T02 << 1463197077.89469409 Multipole moments (10.43125s) stopped
T02 >> 1463197077.89471889 Normalize (4.56772s) started
T02 << 1463197077.90202188 Normalize (4.57502s) stopped
T02 >> 1463197077.90207195 Mix (279.48737s) started
T02 << 1463197078.29814100 Mix (279.88344s) stopped
T02 << 1463197078.29819298 Density (13597.55238s) stopped
T02 >> 1463197078.29821897 Hamiltonian (39082.75313s) started
T02 >> 1463197078.29823399 vbar (17.39076s) started
T02 << 1463197078.32417703 vbar (17.41670s) stopped
T02 >> 1463197078.32433796 XC 3D grid (19853.23687s) started
T02 >> 1463197078.78544497 van der Waals (19210.17330s) started
T02 >> 1463197078.89025211 semilocal (3861.75586s) started
T02 << 1463197084.24700904 semilocal (3867.11262s) stopped
T02 >> 1463197084.31920910 redistribute (1960.26741s) started
T02 << 1463197085.40122890 redistribute (1961.34943s) stopped
T02 >> 1463197085.40136099 libvdwxc nonlocal (13261.82427s) started
T02 << 1463197103.84544706 libvdwxc nonlocal (13280.26836s) stopped
T02 >> 1463197103.84552312 redistribute (1961.34946s) started
T02 << 1463197105.73967004 redistribute (1963.24361s) stopped
T02 << 1463197105.74087310 van der Waals (19237.12872s) stopped
T02 << 1463197106.16200399 XC 3D grid (19881.07453s) stopped
T02 >> 1463197106.16204691 Poisson (3461.05422s) started
T02 << 1463197110.56764293 Poisson (3465.45982s) stopped
T02 >> 1463197110.56773591 Hartree integrate/restrict (273.34153s) started
T02 << 1463197110.60315108 Hartree integrate/restrict (273.37695s) stopped
T02 >> 1463197110.60322595 Hartree integrate/restrict (273.37699s) started
T02 << 1463197110.93876791 Hartree integrate/restrict (273.71253s) stopped
T02 >> 1463197110.93884611 Atomic (8088.54732s) started
T02 >> 1463197110.94171906 XC Correction (0.02701s) started
T02 << 1463197110.94174004 XC Correction (0.02703s) stopped
T02 << 1463197124.74963188 Atomic (8102.35810s) stopped
T02 >> 1463197124.74976301 Communicate (7388.96487s) started
T02 << 1463197140.31463790 Communicate (7404.52974s) stopped
T02 << 1463197140.31467605 Hamiltonian (39144.76959s) stopped
T02 >> 1463197140.31469989 LCAO eigensolver (61366.89914s) started
T02 >> 1463197140.31471300 Potential matrix (1271.46533s) started
T02 << 1463197141.73709106 Potential matrix (1272.88771s) stopped
T02 >> 1463197141.73717690 DistributedAtomicCorrection (711.82156s) started
T02 << 1463197142.57913303 DistributedAtomicCorrection (712.66351s) stopped
T02 >> 1463197142.57924700 Distribute overlap matrix (6591.19524s) started
T02 >> 1463197142.57926989 blocked summation (5537.14251s) started
T02 << 1463197150.68115592 blocked summation (5545.24440s) stopped
T02 >> 1463197150.69063306 Scalapack redistribute (1045.50008s) started
T02 << 1463197150.98046899 Scalapack redistribute (1045.78992s) stopped
T02 << 1463197150.98056698 Distribute overlap matrix (6599.59656s) stopped
T02 >> 1463197150.98526406 Blacs Orbital Layouts (50299.67681s) started
T02 >> 1463197150.99308705 General diagonalize (50032.40556s) started
T02 << 1463197204.27800107 General diagonalize (50085.69047s) stopped
T02 >> 1463197204.27804494 Redistribute coefs (4.43367s) started
T02 << 1463197204.28280711 Redistribute coefs (4.43844s) stopped
T02 >> 1463197204.28284788 Send coefs to domains (255.22290s) started
T02 << 1463197204.38550711 Send coefs to domains (255.32556s) stopped
T02 << 1463197204.38575006 Blacs Orbital Layouts (50353.07730s) stopped
T02 >> 1463197204.38579798 Calculate projections (2488.40472s) started
T02 << 1463197207.18979907 Calculate projections (2491.20872s) stopped
T02 << 1463197207.19012094 LCAO eigensolver (61433.77456s) stopped
T02 << 1463197208.34029889 SCF-cycle (115253.60878s) stopped
T02 >> 1463197213.00297999 Force calculation (15009.46439s) started
T02 >> 1463197213.00301600 LCAO forces (12084.38279s) started
T02 >> 1463197213.00335193 Initial (0.00392s) started
T02 << 1463197213.00336194 Initial (0.00393s) stopped
T02 >> 1463197213.01112294 Get density matrix (6432.80470s) started
T02 << 1463197222.27976894 Get density matrix (6442.07335s) stopped
T02 >> 1463197222.27983403 Potential (1666.50644s) started
T02 << 1463197231.86765790 Potential (1676.09427s) stopped
T02 >> 1463197231.86771607 Get density matrix (6442.07340s) started
T02 << 1463197261.01670694 Get density matrix (6471.22240s) stopped
T02 >> 1463197261.01682210 Prepare TCI loop (505.49581s) started
T02 >> 1463197261.01726007 Get neighbors (378.45639s) started
T02 << 1463197263.15771604 Get neighbors (380.59684s) stopped
T02 >> 1463197263.15823102 broadcast dH (126.83564s) started
T02 << 1463197264.66709089 broadcast dH (128.34450s) stopped
T02 << 1463197264.66713309 Prepare TCI loop (509.14613s) stopped
T02 >> 1463197264.66715288 Not so complicated loop (1115.66094s) started
T02 << 1463197271.01607704 Not so complicated loop (1122.00987s) stopped
T02 >> 1463197271.14424491 Complicated loop (2336.82645s) started
T02 << 1463197284.66249108 Complicated loop (2350.34469s) stopped
T02 >> 1463197284.67460489 Wait for sum (0.01895s) started
T02 << 1463197284.67470193 Wait for sum (0.01905s) stopped
T02 << 1463197284.67471695 LCAO forces (12156.05449s) stopped
T02 << 1463197301.97668600 Force calculation (15098.43810s) stopped
T02 >> 1463197301.99574208 Initialization (26492.19287s) started
T02 << 1463197301.99592495 Initialization (26492.19305s) stopped
T02 >> 1463197301.99631810 Initialization (26492.19307s) started
T02 << 1463197301.99645901 Initialization (26492.19321s) stopped
T02 >> 1463197301.99659300 Initialization (26492.19322s) started
T02 << 1463197301.99673390 Initialization (26492.19336s) stopped
T02 >> 1463197322.37796307 Initialization (26492.19338s) started
T02 >> 1463197322.42771792 Basic WFS set positions (27.06520s) started
T02 >> 1463197322.42774296 Redistribute (0.06635s) started
T02 << 1463197322.42787910 Redistribute (0.06649s) stopped
T02 << 1463197322.62006497 Basic WFS set positions (27.25755s) stopped
T02 >> 1463197322.62012696 Basis functions set positions (405.36916s) started
T02 << 1463197325.18194199 Basis functions set positions (407.93098s) stopped
T02 >> 1463197325.18607903 TCI: Calculate S, T, P (3828.98715s) started
T02 << 1463197349.66711307 TCI: Calculate S, T, P (3853.46818s) stopped
T02 >> 1463197349.66724706 blocked summation (8053.61144s) started
T02 << 1463197410.63484812 blocked summation (8114.57905s) stopped
T02 >> 1463197410.64415193 Scalapack redistribute (867.20718s) started
T02 << 1463197412.99481106 Scalapack redistribute (869.55783s) stopped
T02 >> 1463197412.99575901 blocked summation (8114.57908s) started
T02 << 1463197413.88263702 blocked summation (8115.46596s) stopped
T02 >> 1463197413.89165401 Scalapack redistribute (869.55790s) started
T02 << 1463197414.29738688 Scalapack redistribute (869.96363s) stopped
T02 >> 1463197414.29942799 Redistribute (0.27469s) started
T02 << 1463197414.30023909 Redistribute (0.27550s) stopped
T02 >> 1463197416.28776789 Redistribute (0.27552s) started
T02 << 1463197416.28841209 Redistribute (0.27617s) stopped
T02 >> 1463197416.30076098 LCAO WFS Initialize (12956.63466s) started
T02 >> 1463197416.30082798 Density initialize from wavefunctions (2499.89309s) started
T02 >> 1463197416.30623198 Calculate density matrix (1714.77059s) started
T02 << 1463197426.16503501 Calculate density matrix (1724.62939s) stopped
T02 >> 1463197426.16509700 Construct density (229.13019s) started
T02 << 1463197427.49193501 Construct density (230.45703s) stopped
T02 >> 1463197427.50561404 Symmetrize density (0.01398s) started
T02 << 1463197427.50567102 Symmetrize density (0.01404s) stopped
T02 << 1463197430.78784704 Density initialize from wavefunctions (2514.38010s) stopped
T02 >> 1463197430.78824091 Hamiltonian (10455.70013s) started
T02 >> 1463197430.78826189 vbar (4.19361s) started
T02 << 1463197430.81071806 vbar (4.21607s) stopped
T02 >> 1463197430.81085610 XC 3D grid (4805.86248s) started
T02 >> 1463197431.27189493 van der Waals (4649.83790s) started
T02 >> 1463197431.37587404 semilocal (943.96587s) started
T02 << 1463197436.87932706 semilocal (949.46932s) stopped
T02 >> 1463197436.94840193 redistribute (462.20504s) started
T02 << 1463197437.84909296 redistribute (463.10573s) stopped
T02 >> 1463197437.84913492 libvdwxc nonlocal (3213.10639s) started
T02 << 1463197455.98499489 libvdwxc nonlocal (3231.24225s) stopped
T02 >> 1463197455.98505211 redistribute (463.10576s) started
T02 << 1463197457.82676792 redistribute (464.94748s) stopped
T02 << 1463197457.82776904 van der Waals (4676.39378s) stopped
T02 << 1463197458.25402808 XC 3D grid (4833.30565s) stopped
T02 >> 1463197458.25408792 Poisson (1723.50609s) started
T02 << 1463197467.85428405 Poisson (1733.10629s) stopped
T02 >> 1463197467.85439491 Hartree integrate/restrict (66.59155s) started
T02 << 1463197467.89262104 Hartree integrate/restrict (66.62978s) stopped
T02 >> 1463197467.89268398 Hartree integrate/restrict (66.62982s) started
T02 << 1463197468.22835302 Hartree integrate/restrict (66.96548s) stopped
T02 >> 1463197468.22843599 Atomic (2034.33036s) started
T02 >> 1463197468.23228097 XC Correction (0.00687s) started
T02 << 1463197468.23230505 XC Correction (0.00690s) stopped
T02 << 1463197481.60678506 Atomic (2047.70871s) stopped
T02 >> 1463197481.60698795 Communicate (1821.12460s) started
T02 << 1463197497.46553302 Communicate (1836.98315s) stopped
T02 << 1463197497.46556997 Hamiltonian (10522.37746s) stopped
T02 << 1463197497.46558404 LCAO WFS Initialize (13037.79948s) stopped
T02 << 1463197497.47822905 Initialization (26667.29365s) stopped
T02 >> 1463197497.50612497 SCF-cycle (115253.60880s) started
T02 >> 1463197497.50618505 LCAO eigensolver (61433.77458s) started
T02 >> 1463197497.50619888 Potential matrix (1272.88775s) started
T02 << 1463197498.91395307 Potential matrix (1274.29551s) stopped
T02 >> 1463197498.91402292 DistributedAtomicCorrection (712.66355s) started
T02 << 1463197499.76286793 DistributedAtomicCorrection (713.51240s) stopped
T02 >> 1463197499.76298189 Distribute overlap matrix (6599.59657s) started
T02 >> 1463197499.76300406 blocked summation (5545.24443s) started
T02 << 1463197508.16439700 blocked summation (5553.64582s) stopped
T02 >> 1463197508.17423010 Scalapack redistribute (1045.78998s) started
T02 << 1463197508.46160412 Scalapack redistribute (1046.07735s) stopped
T02 << 1463197508.46168494 Distribute overlap matrix (6608.29527s) stopped
T02 >> 1463197508.46784306 Blacs Orbital Layouts (50353.07732s) started
T02 >> 1463197508.47639799 General diagonalize (50085.69051s) started
T02 << 1463197563.77827501 General diagonalize (50140.99238s) stopped
T02 >> 1463197563.77831888 Redistribute coefs (4.43847s) started
T02 << 1463197563.78290105 Redistribute coefs (4.44305s) stopped
T02 >> 1463197563.78295302 Send coefs to domains (255.32559s) started
T02 << 1463197564.21232200 Send coefs to domains (255.75496s) stopped
T02 << 1463197564.21269608 Blacs Orbital Layouts (50408.82217s) stopped
T02 >> 1463197564.21272397 Calculate projections (2491.20877s) started
T02 << 1463197567.00441408 Calculate projections (2494.00046s) stopped
T02 << 1463197567.00474501 LCAO eigensolver (61503.27314s) stopped
T02 >> 1463197568.12856197 Density (13597.55240s) started
T02 >> 1463197568.12857604 Pseudo density (11231.91935s) started
T02 >> 1463197568.13142610 Calculate density matrix (10262.96905s) started
T02 << 1463197582.53594589 Calculate density matrix (10277.37357s) stopped
T02 >> 1463197582.53600001 Construct density (954.46156s) started
T02 << 1463197583.86110902 Construct density (955.78667s) stopped
T02 >> 1463197583.87497807 Symmetrize density (0.05910s) started
T02 << 1463197583.87503409 Symmetrize density (0.05915s) stopped
T02 << 1463197583.87690306 Pseudo density (11247.66768s) stopped
T02 >> 1463197583.87696099 Atomic density matrices (2070.68078s) started
T02 << 1463197586.75961494 Atomic density matrices (2073.56343s) stopped
T02 >> 1463197586.75966692 Multipole moments (10.43127s) started
T02 << 1463197586.77796102 Multipole moments (10.44956s) stopped
T02 >> 1463197586.77798605 Normalize (4.57506s) started
T02 << 1463197586.78384805 Normalize (4.58092s) stopped
T02 >> 1463197586.78389406 Mix (279.88349s) started
T02 << 1463197587.21872902 Mix (280.31832s) stopped
T02 << 1463197587.21879196 Density (13616.64263s) stopped
T02 >> 1463197587.21883106 Hamiltonian (39144.76960s) started
T02 >> 1463197587.21884990 vbar (17.41679s) started
T02 << 1463197587.23991394 vbar (17.43785s) stopped
T02 >> 1463197587.23996806 XC 3D grid (19881.07457s) started
T02 >> 1463197587.65307903 van der Waals (19237.12876s) started
T02 >> 1463197587.75567007 semilocal (3867.11274s) started
T02 << 1463197593.24788904 semilocal (3872.60496s) stopped
T02 >> 1463197593.32105207 redistribute (1963.24365s) started
T02 << 1463197594.22729111 redistribute (1964.14989s) stopped
T02 >> 1463197594.22742605 libvdwxc nonlocal (13280.26841s) started
T02 << 1463197612.79210806 libvdwxc nonlocal (13298.83309s) stopped
T02 >> 1463197612.79218006 redistribute (1964.14992s) started
T02 << 1463197614.62698102 redistribute (1965.98473s) stopped
T02 << 1463197614.62807202 van der Waals (19264.10375s) stopped
T02 << 1463197615.05507302 XC 3D grid (19908.88967s) stopped
T02 >> 1463197615.05511498 Poisson (3465.45989s) started
T02 << 1463197619.47580099 Poisson (3469.88057s) stopped
T02 >> 1463197619.47586894 Hartree integrate/restrict (273.71257s) started
T02 << 1463197619.51215911 Hartree integrate/restrict (273.74886s) stopped
T02 >> 1463197619.51221704 Hartree integrate/restrict (273.74889s) started
T02 << 1463197619.84926701 Hartree integrate/restrict (274.08594s) stopped
T02 >> 1463197619.84933996 Atomic (8102.35813s) started
T02 >> 1463197619.85231805 XC Correction (0.02704s) started
T02 << 1463197619.85233498 XC Correction (0.02706s) stopped
T02 << 1463197633.25094104 Atomic (8115.75973s) stopped
T02 >> 1463197633.25108194 Communicate (7404.52977s) started
T02 << 1463197649.08211398 Communicate (7420.36080s) stopped
T02 << 1463197649.08214498 Hamiltonian (39206.63292s) stopped
T02 >> 1463197649.08216596 LCAO eigensolver (61503.27316s) started
T02 >> 1463197649.08217812 Potential matrix (1274.29555s) started
T02 << 1463197650.51121593 Potential matrix (1275.72459s) stopped
T02 >> 1463197650.51128697 DistributedAtomicCorrection (713.51243s) started
T02 << 1463197651.35412312 DistributedAtomicCorrection (714.35527s) stopped
T02 >> 1463197651.35423303 Distribute overlap matrix (6608.29528s) started
T02 >> 1463197651.35425591 blocked summation (5553.64585s) started
T02 << 1463197659.70512199 blocked summation (5561.99672s) stopped
T02 >> 1463197659.71395612 Scalapack redistribute (1046.07741s) started
T02 << 1463197660.00800610 Scalapack redistribute (1046.37146s) stopped
T02 << 1463197660.00810409 Distribute overlap matrix (6616.94915s) stopped
T02 >> 1463197660.01369810 Blacs Orbital Layouts (50408.82219s) started
T02 >> 1463197660.02229404 General diagonalize (50140.99242s) started
T02 << 1463197715.57116294 General diagonalize (50196.54129s) stopped
T02 >> 1463197715.57120609 Redistribute coefs (4.44309s) started
T02 << 1463197715.57600307 Redistribute coefs (4.44789s) stopped
T02 >> 1463197715.57604504 Send coefs to domains (255.75500s) started
T02 << 1463197716.02124810 Send coefs to domains (256.20020s) stopped
T02 << 1463197716.02175999 Blacs Orbital Layouts (50464.83025s) stopped
T02 >> 1463197716.02179694 Calculate projections (2494.00050s) started
T02 << 1463197718.81804490 Calculate projections (2496.79675s) stopped
T02 << 1463197718.81822705 LCAO eigensolver (61573.00922s) stopped
T02 >> 1463197719.94115305 Density (13616.64264s) started
T02 >> 1463197719.94116807 Pseudo density (11247.66773s) started
T02 >> 1463197719.94376397 Calculate density matrix (10277.37360s) started
T02 << 1463197734.28030610 Calculate density matrix (10291.71015s) stopped
T02 >> 1463197734.28036404 Construct density (955.78672s) started
T02 << 1463197735.60563588 Construct density (957.11199s) stopped
T02 >> 1463197735.61972499 Symmetrize density (0.05917s) started
T02 << 1463197735.61978102 Symmetrize density (0.05923s) stopped
T02 << 1463197735.62170696 Pseudo density (11263.34827s) stopped
T02 >> 1463197735.62176609 Atomic density matrices (2073.56346s) started
T02 << 1463197738.56017399 Atomic density matrices (2076.50187s) stopped
T02 >> 1463197738.56022596 Multipole moments (10.44958s) started
T02 << 1463197738.57823300 Multipole moments (10.46759s) stopped
T02 >> 1463197738.57825589 Normalize (4.58095s) started
T02 << 1463197738.58412290 Normalize (4.58682s) stopped
T02 >> 1463197738.58417106 Mix (280.31838s) started
T02 << 1463197738.93512511 Mix (280.66934s) stopped
T02 << 1463197738.93518209 Density (13635.63667s) stopped
T02 >> 1463197738.93520808 Hamiltonian (39206.63293s) started
T02 >> 1463197738.93522191 vbar (17.43788s) started
T02 << 1463197738.95709705 vbar (17.45976s) stopped
T02 >> 1463197738.95721793 XC 3D grid (19908.88970s) started
T02 >> 1463197739.43149304 van der Waals (19264.10378s) started
T02 >> 1463197739.53225088 semilocal (3872.60507s) started
T02 << 1463197744.95244098 semilocal (3878.02526s) stopped
T02 >> 1463197745.03149009 redistribute (1965.98478s) started
T02 << 1463197745.99385405 redistribute (1966.94715s) stopped
T02 >> 1463197745.99398804 libvdwxc nonlocal (13298.83314s) started
T02 << 1463197764.30149889 libvdwxc nonlocal (13317.14065s) stopped
T02 >> 1463197764.30155993 redistribute (1966.94718s) started
T02 << 1463197766.30289602 redistribute (1968.94851s) stopped
T02 << 1463197766.30408502 van der Waals (19290.97637s) stopped
T02 << 1463197766.73008895 XC 3D grid (19936.66257s) stopped
T02 >> 1463197766.73012996 Poisson (3469.88062s) started
T02 << 1463197771.22082901 Poisson (3474.37132s) stopped
T02 >> 1463197771.22092605 Hartree integrate/restrict (274.08598s) started
T02 << 1463197771.25890994 Hartree integrate/restrict (274.12396s) stopped
T02 >> 1463197771.25902390 Hartree integrate/restrict (274.12405s) started
T02 << 1463197771.60467100 Hartree integrate/restrict (274.46969s) stopped
T02 >> 1463197771.60474491 Atomic (8115.75975s) started
T02 >> 1463197771.60768294 XC Correction (0.02707s) started
T02 << 1463197771.60770893 XC Correction (0.02710s) stopped
T02 << 1463197784.99513602 Atomic (8129.15015s) stopped
T02 >> 1463197784.99527097 Communicate (7420.36082s) started
T02 << 1463197800.87532902 Communicate (7436.24088s) stopped
T02 << 1463197800.87536502 Hamiltonian (39268.57309s) stopped
T02 >> 1463197800.87539005 LCAO eigensolver (61573.00924s) started
T02 >> 1463197800.87540293 Potential matrix (1275.72463s) started
T02 << 1463197802.30186391 Potential matrix (1277.15109s) stopped
T02 >> 1463197802.30193591 DistributedAtomicCorrection (714.35531s) started
T02 << 1463197803.14513302 DistributedAtomicCorrection (715.19850s) stopped
T02 >> 1463197803.14524508 Distribute overlap matrix (6616.94917s) started
T02 >> 1463197803.14526796 blocked summation (5561.99675s) started
T02 << 1463197811.57813096 blocked summation (5570.42961s) stopped
T02 >> 1463197811.58726096 Scalapack redistribute (1046.37152s) started
T02 << 1463197811.87836599 Scalapack redistribute (1046.66262s) stopped
T02 << 1463197811.87845397 Distribute overlap matrix (6625.68238s) stopped
T02 >> 1463197811.88233709 Blacs Orbital Layouts (50464.83027s) started
T02 >> 1463197811.89073205 General diagonalize (50196.54133s) started
T02 << 1463197868.90099597 General diagonalize (50253.55159s) stopped
T02 >> 1463197868.90104008 Redistribute coefs (4.44792s) started
T02 << 1463197868.90550303 Redistribute coefs (4.45238s) stopped
T02 >> 1463197868.90556598 Send coefs to domains (256.20025s) started
T02 << 1463197869.26475096 Send coefs to domains (256.55943s) stopped
T02 << 1463197869.26516199 Blacs Orbital Layouts (50522.21309s) stopped
T02 >> 1463197869.26520109 Calculate projections (2496.79680s) started
T02 << 1463197872.05635405 Calculate projections (2499.58795s) stopped
T02 << 1463197872.05653906 LCAO eigensolver (61644.19038s) stopped
T02 >> 1463197873.21966791 Density (13635.63668s) started
T02 >> 1463197873.21968293 Pseudo density (11263.34831s) started
T02 >> 1463197873.22212291 Calculate density matrix (10291.71018s) started
T02 << 1463197887.65871596 Calculate density matrix (10306.14678s) stopped
T02 >> 1463197887.65879798 Construct density (957.11204s) started
T02 << 1463197888.97797298 Construct density (958.43122s) stopped
T02 >> 1463197888.99216199 Symmetrize density (0.05927s) started
T02 << 1463197888.99221706 Symmetrize density (0.05932s) stopped
T02 << 1463197888.99408698 Pseudo density (11279.12272s) stopped
T02 >> 1463197888.99414206 Atomic density matrices (2076.50189s) started
T02 << 1463197891.83013296 Atomic density matrices (2079.33788s) stopped
T02 >> 1463197891.83018494 Multipole moments (10.46760s) started
T02 << 1463197891.84813809 Multipole moments (10.48556s) stopped
T02 >> 1463197891.84816194 Normalize (4.58686s) started
T02 << 1463197891.85413504 Normalize (4.59283s) stopped
T02 >> 1463197891.85418296 Mix (280.66939s) started
T02 << 1463197892.19588208 Mix (281.01109s) stopped
T02 << 1463197892.19593811 Density (13654.61295s) stopped
T02 >> 1463197892.19596410 Hamiltonian (39268.57310s) started
T02 >> 1463197892.19597912 vbar (17.45982s) started
T02 << 1463197892.21629500 vbar (17.48014s) stopped
T02 >> 1463197892.21642303 XC 3D grid (19936.66261s) started
T02 >> 1463197892.73466706 van der Waals (19290.97640s) started
T02 >> 1463197892.83674097 semilocal (3878.02536s) started
T02 << 1463197898.28997111 semilocal (3883.47859s) stopped
T02 >> 1463197898.36159706 redistribute (1968.94855s) started
T02 << 1463197899.29090309 redistribute (1969.87785s) stopped
T02 >> 1463197899.29103589 libvdwxc nonlocal (13317.14070s) started
T02 << 1463197917.76936412 libvdwxc nonlocal (13335.61902s) stopped
T02 >> 1463197917.76943803 redistribute (1969.87788s) started
T02 << 1463197919.77626204 redistribute (1971.88471s) stopped
T02 << 1463197919.77760792 van der Waals (19318.01934s) stopped
T02 << 1463197920.20777297 XC 3D grid (19964.65396s) stopped
T02 >> 1463197920.20781398 Poisson (3474.37139s) started
T02 << 1463197924.65395904 Poisson (3478.81754s) stopped
T02 >> 1463197924.65406394 Hartree integrate/restrict (274.46972s) started
T02 << 1463197924.69050407 Hartree integrate/restrict (274.50616s) stopped
T02 >> 1463197924.69056797 Hartree integrate/restrict (274.50621s) started
T02 << 1463197925.06848311 Hartree integrate/restrict (274.88412s) stopped
T02 >> 1463197925.06856394 Atomic (8129.15017s) started
T02 >> 1463197925.07155991 XC Correction (0.02711s) started
T02 << 1463197925.07157803 XC Correction (0.02713s) stopped
T02 << 1463197938.45544600 Atomic (8142.53705s) stopped
T02 >> 1463197938.45557809 Communicate (7436.24090s) started
T02 << 1463197954.42153502 Communicate (7452.20686s) stopped
T02 << 1463197954.42156005 Hamiltonian (39330.79870s) stopped
T02 >> 1463197954.42158103 LCAO eigensolver (61644.19040s) started
T02 >> 1463197954.42159295 Potential matrix (1277.15113s) started
T02 << 1463197955.83949089 Potential matrix (1278.56903s) stopped
T02 >> 1463197955.83957410 DistributedAtomicCorrection (715.19854s) started
T02 << 1463197956.66659594 DistributedAtomicCorrection (716.02556s) stopped
T02 >> 1463197956.66670895 Distribute overlap matrix (6625.68239s) started
T02 >> 1463197956.66673207 blocked summation (5570.42965s) started
T02 << 1463197965.14266896 blocked summation (5578.90558s) stopped
T02 >> 1463197965.15233588 Scalapack redistribute (1046.66268s) started
T02 << 1463197965.44806099 Scalapack redistribute (1046.95840s) stopped
T02 << 1463197965.44814396 Distribute overlap matrix (6634.46382s) stopped
T02 >> 1463197965.45222998 Blacs Orbital Layouts (50522.21311s) started
T02 >> 1463197965.46035504 General diagonalize (50253.55163s) started
T02 << 1463198023.20122910 General diagonalize (50311.29250s) stopped
T02 >> 1463198023.20127201 Redistribute coefs (4.45243s) started
T02 << 1463198023.20601296 Redistribute coefs (4.45717s) stopped
T02 >> 1463198023.20605397 Send coefs to domains (256.55951s) started
T02 << 1463198023.47639108 Send coefs to domains (256.82984s) stopped
T02 << 1463198023.47676992 Blacs Orbital Layouts (50580.23765s) stopped
T02 >> 1463198023.47680998 Calculate projections (2499.58800s) started
T02 << 1463198026.26995492 Calculate projections (2502.38115s) stopped
T02 << 1463198026.27029610 LCAO eigensolver (61716.03912s) stopped
T02 >> 1463198027.40380192 Density (13654.61297s) started
T02 >> 1463198027.40381598 Pseudo density (11279.12276s) started
T02 >> 1463198027.40672994 Calculate density matrix (10306.14683s) started
T02 << 1463198041.91921091 Calculate density matrix (10320.65931s) stopped
T02 >> 1463198041.91927600 Construct density (958.43127s) started
T02 << 1463198043.24405909 Construct density (959.75605s) stopped
T02 >> 1463198043.25853395 Symmetrize density (0.05934s) started
T02 << 1463198043.25858808 Symmetrize density (0.05939s) stopped
T02 << 1463198043.26044893 Pseudo density (11294.97939s) stopped
T02 >> 1463198043.26050401 Atomic density matrices (2079.33791s) started
T02 << 1463198046.17272592 Atomic density matrices (2082.25013s) stopped
T02 >> 1463198046.17277789 Multipole moments (10.48557s) started
T02 << 1463198046.19120908 Multipole moments (10.50400s) stopped
T02 >> 1463198046.19123197 Normalize (4.59286s) started
T02 << 1463198046.19722009 Normalize (4.59885s) stopped
T02 >> 1463198046.19726801 Mix (281.01115s) started
T02 << 1463198046.56958890 Mix (281.38347s) stopped
T02 << 1463198046.56969595 Density (13673.77886s) stopped
T02 >> 1463198046.56974101 Hamiltonian (39330.79871s) started
T02 >> 1463198046.56976199 vbar (17.48022s) started
T02 << 1463198046.59809494 vbar (17.50855s) stopped
T02 >> 1463198046.59817410 XC 3D grid (19964.65399s) started
T02 >> 1463198047.07450390 van der Waals (19318.01941s) started
T02 >> 1463198047.17779994 semilocal (3883.47864s) started
T02 << 1463198052.52153301 semilocal (3888.82237s) stopped
T02 >> 1463198052.59156489 redistribute (1971.88475s) started
T02 << 1463198053.59956694 redistribute (1972.89275s) stopped
T02 >> 1463198053.59970593 libvdwxc nonlocal (13335.61908s) started
T02 << 1463198072.12430000 libvdwxc nonlocal (13354.14367s) stopped
T02 >> 1463198072.12437296 redistribute (1972.89279s) started
T02 << 1463198074.07599497 redistribute (1974.84441s) stopped
T02 << 1463198074.07818604 van der Waals (19345.02309s) stopped
T02 << 1463198074.48466110 XC 3D grid (19992.54047s) stopped
T02 >> 1463198074.48471403 Poisson (3478.81762s) started
T02 << 1463198078.87771606 Poisson (3483.21062s) stopped
T02 >> 1463198078.87778902 Hartree integrate/restrict (274.88416s) started
T02 << 1463198078.91464210 Hartree integrate/restrict (274.92101s) stopped
T02 >> 1463198078.91476893 Hartree integrate/restrict (274.92109s) started
T02 << 1463198079.26496506 Hartree integrate/restrict (275.27129s) stopped
T02 >> 1463198079.26503611 Atomic (8142.53708s) started
T02 >> 1463198079.26797509 XC Correction (0.02714s) started
T02 << 1463198079.26800108 XC Correction (0.02717s) stopped
T02 << 1463198092.26615191 Atomic (8155.53819s) stopped
T02 >> 1463198092.26628900 Communicate (7452.20688s) started
T02 << 1463198108.50246501 Communicate (7468.44305s) stopped
T02 << 1463198108.50250292 Hamiltonian (39392.73147s) stopped
T02 >> 1463198108.50252795 LCAO eigensolver (61716.03914s) started
T02 >> 1463198108.50254011 Potential matrix (1278.56907s) started
T02 << 1463198109.91942406 Potential matrix (1279.98596s) stopped
T02 >> 1463198109.91949296 DistributedAtomicCorrection (716.02560s) started
T02 << 1463198110.76692796 DistributedAtomicCorrection (716.87303s) stopped
T02 >> 1463198110.76704311 Distribute overlap matrix (6634.46384s) started
T02 >> 1463198110.76706696 blocked summation (5578.90561s) started
T02 << 1463198119.16030598 blocked summation (5587.29885s) stopped
T02 >> 1463198119.17019296 Scalapack redistribute (1046.95845s) started
T02 << 1463198119.44673896 Scalapack redistribute (1047.23500s) stopped
T02 << 1463198119.44681311 Distribute overlap matrix (6643.14361s) stopped
T02 >> 1463198119.45056200 Blacs Orbital Layouts (50580.23767s) started
T02 >> 1463198119.45913100 General diagonalize (50311.29253s) started
T02 << 1463198178.69086099 General diagonalize (50370.52426s) stopped
T02 >> 1463198178.69090605 Redistribute coefs (4.45720s) started
T02 << 1463198178.69586492 Redistribute coefs (4.46216s) stopped
T02 >> 1463198178.69590402 Send coefs to domains (256.82988s) started
T02 << 1463198178.95594406 Send coefs to domains (257.08992s) stopped
T02 << 1463198178.95627689 Blacs Orbital Layouts (50639.74339s) stopped
T02 >> 1463198178.95631599 Calculate projections (2502.38120s) started
T02 << 1463198181.74786997 Calculate projections (2505.17275s) stopped
T02 << 1463198181.74821305 LCAO eigensolver (61789.28482s) stopped
T02 << 1463198182.87564993 SCF-cycle (115938.97832s) stopped
T02 >> 1463198187.43539310 Force calculation (15098.43812s) started
T02 >> 1463198187.43542409 LCAO forces (12156.05450s) started
T02 >> 1463198187.43575907 Initial (0.00394s) started
T02 << 1463198187.43577003 Initial (0.00395s) stopped
T02 >> 1463198187.44361210 Get density matrix (6471.22243s) started
T02 << 1463198196.65546608 Get density matrix (6480.43429s) stopped
T02 >> 1463198196.65552592 Potential (1676.09431s) started
T02 << 1463198206.20758796 Potential (1685.64637s) stopped
T02 >> 1463198206.20765090 Get density matrix (6480.43434s) started
T02 << 1463198235.27463293 Get density matrix (6509.50132s) stopped
T02 >> 1463198235.27474093 Prepare TCI loop (509.14614s) started
T02 >> 1463198235.27514291 Get neighbors (380.59689s) started
T02 << 1463198237.39426708 Get neighbors (382.71602s) stopped
T02 >> 1463198237.39523602 broadcast dH (128.34453s) started
T02 << 1463198238.95534110 broadcast dH (129.90464s) stopped
T02 << 1463198238.95538402 Prepare TCI loop (512.82678s) stopped
T02 >> 1463198238.95540404 Not so complicated loop (1122.00990s) started
T02 << 1463198245.27575803 Not so complicated loop (1128.33025s) stopped
T02 >> 1463198245.40116501 Complicated loop (2350.34473s) started
T02 << 1463198258.94566703 Complicated loop (2363.88923s) stopped
T02 >> 1463198258.96162510 Wait for sum (0.01906s) started
T02 << 1463198258.96171403 Wait for sum (0.01915s) stopped
T02 << 1463198258.96172905 LCAO forces (12227.58081s) stopped
T02 << 1463198277.42719698 Force calculation (15188.42993s) stopped
T02 >> 1463198277.44684005 Initialization (26667.29366s) started
T02 << 1463198277.44702196 Initialization (26667.29385s) stopped
T02 >> 1463198277.44731307 Initialization (26667.29386s) started
T02 << 1463198277.44745207 Initialization (26667.29400s) stopped
T02 >> 1463198277.44758511 Initialization (26667.29402s) started
T02 << 1463198277.44772792 Initialization (26667.29416s) stopped
T02 >> 1463198297.68797588 Initialization (26667.29418s) started
T02 >> 1463198297.92016101 Basic WFS set positions (27.25758s) started
T02 >> 1463198297.92018700 Redistribute (0.06650s) started
T02 << 1463198297.92032409 Redistribute (0.06664s) stopped
T02 << 1463198298.11540389 Basic WFS set positions (27.45282s) stopped
T02 >> 1463198298.11545992 Basis functions set positions (407.93101s) started
T02 << 1463198300.76186705 Basis functions set positions (410.57741s) stopped
T02 >> 1463198300.76654696 TCI: Calculate S, T, P (3853.46822s) started
T02 << 1463198325.01679707 TCI: Calculate S, T, P (3877.71847s) stopped
T02 >> 1463198325.01691008 blocked summation (8115.46599s) started
T02 << 1463198387.84813404 blocked summation (8178.29722s) stopped
T02 >> 1463198387.85782194 Scalapack redistribute (869.96368s) started
T02 << 1463198391.17455196 Scalapack redistribute (873.28041s) stopped
T02 >> 1463198391.17560697 blocked summation (8178.29725s) started
T02 << 1463198392.16865611 blocked summation (8179.29030s) stopped
T02 >> 1463198392.17841911 Scalapack redistribute (873.28047s) started
T02 << 1463198392.46658397 Scalapack redistribute (873.56863s) stopped
T02 >> 1463198392.46878290 Redistribute (0.27618s) started
T02 << 1463198392.46956301 Redistribute (0.27696s) stopped
T02 >> 1463198394.38980889 Redistribute (0.27698s) started
T02 << 1463198394.39058304 Redistribute (0.27776s) stopped
T02 >> 1463198394.41358805 LCAO WFS Initialize (13037.79951s) started
T02 >> 1463198394.41369009 Density initialize from wavefunctions (2514.38014s) started
T02 >> 1463198394.41809106 Calculate density matrix (1724.62944s) started
T02 << 1463198404.33957696 Calculate density matrix (1734.55092s) stopped
T02 >> 1463198404.33968210 Construct density (230.45708s) started
T02 << 1463198405.66555905 Construct density (231.78296s) stopped
T02 >> 1463198405.67953205 Symmetrize density (0.01406s) started
T02 << 1463198405.67960191 Symmetrize density (0.01413s) stopped
T02 << 1463198408.84552693 Density initialize from wavefunctions (2528.81197s) stopped
T02 >> 1463198408.84609795 Hamiltonian (10522.37747s) started
T02 >> 1463198408.84611702 vbar (4.21614s) started
T02 << 1463198408.87408805 vbar (4.24412s) stopped
T02 >> 1463198408.87417507 XC 3D grid (4833.30570s) started
T02 >> 1463198409.31044602 van der Waals (4676.39381s) started
T02 >> 1463198409.41407990 semilocal (949.46940s) started
T02 << 1463198414.91204000 semilocal (954.96736s) stopped
T02 >> 1463198414.98528910 redistribute (464.94753s) started
T02 << 1463198415.89821696 redistribute (465.86046s) stopped
T02 >> 1463198415.89839697 libvdwxc nonlocal (3231.24229s) started
T02 << 1463198434.45869994 libvdwxc nonlocal (3249.80259s) stopped
T02 >> 1463198434.45877504 redistribute (465.86050s) started
T02 << 1463198436.05003905 redistribute (467.45176s) stopped
T02 << 1463198436.05172300 van der Waals (4703.13509s) stopped
T02 << 1463198436.45776200 XC 3D grid (4860.88929s) stopped
T02 >> 1463198436.45782208 Poisson (1733.10637s) started
T02 << 1463198446.08495593 Poisson (1742.73350s) stopped
T02 >> 1463198446.08504796 Hartree integrate/restrict (66.96552s) started
T02 << 1463198446.12545896 Hartree integrate/restrict (67.00593s) stopped
T02 >> 1463198446.12552094 Hartree integrate/restrict (67.00597s) started
T02 << 1463198446.46361089 Hartree integrate/restrict (67.34406s) stopped
T02 >> 1463198446.46369290 Atomic (2047.70874s) started
T02 >> 1463198446.46748710 XC Correction (0.00691s) started
T02 << 1463198446.46750903 XC Correction (0.00693s) stopped
T02 << 1463198460.12307501 Atomic (2061.36812s) stopped
T02 >> 1463198460.12327600 Communicate (1836.98317s) started
T02 << 1463198475.67718410 Communicate (1852.53708s) stopped
T02 << 1463198475.67722392 Hamiltonian (10589.20860s) stopped
T02 << 1463198475.67723799 LCAO WFS Initialize (13119.06316s) stopped
T02 << 1463198475.69000506 Initialization (26845.29621s) stopped
T02 >> 1463198475.71810102 SCF-cycle (115938.97834s) started
T02 >> 1463198475.71816206 LCAO eigensolver (61789.28484s) started
T02 >> 1463198475.71817589 Potential matrix (1279.98600s) started
T02 << 1463198477.13384604 Potential matrix (1281.40167s) stopped
T02 >> 1463198477.13391805 DistributedAtomicCorrection (716.87307s) started
T02 << 1463198477.96321988 DistributedAtomicCorrection (717.70237s) stopped
T02 >> 1463198477.96333408 Distribute overlap matrix (6643.14362s) started
T02 >> 1463198477.96335697 blocked summation (5587.29888s) started
T02 << 1463198486.12112403 blocked summation (5595.45665s) stopped
T02 >> 1463198486.13038993 Scalapack redistribute (1047.23504s) started
T02 << 1463198486.42173290 Scalapack redistribute (1047.52638s) stopped
T02 << 1463198486.42183495 Distribute overlap matrix (6651.60212s) stopped
T02 >> 1463198486.42629099 Blacs Orbital Layouts (50639.74340s) started
T02 >> 1463198486.43410397 General diagonalize (50370.52430s) started
T02 << 1463198543.52585101 General diagonalize (50427.61605s) stopped
T02 >> 1463198543.52589512 Redistribute coefs (4.46219s) started
T02 << 1463198543.53087711 Redistribute coefs (4.46717s) stopped
T02 >> 1463198543.53091693 Send coefs to domains (257.08997s) started
T02 << 1463198543.77325702 Send coefs to domains (257.33231s) stopped
T02 << 1463198543.77343988 Blacs Orbital Layouts (50697.09055s) stopped
T02 >> 1463198543.77347398 Calculate projections (2505.17280s) started
T02 << 1463198546.56620908 Calculate projections (2507.96554s) stopped
T02 << 1463198546.56658697 LCAO eigensolver (61860.13327s) stopped
T02 >> 1463198547.69602799 Density (13673.77888s) started
T02 >> 1463198547.69604301 Pseudo density (11294.97944s) started
T02 >> 1463198547.69864392 Calculate density matrix (10320.65936s) started
T02 << 1463198562.09663606 Calculate density matrix (10335.05735s) stopped
T02 >> 1463198562.09668803 Construct density (959.75610s) started
T02 << 1463198563.47214699 Construct density (961.13156s) stopped
T02 >> 1463198563.48829198 Symmetrize density (0.05941s) started
T02 << 1463198563.48834801 Symmetrize density (0.05947s) stopped
T02 << 1463198563.49064589 Pseudo density (11310.77404s) stopped
T02 >> 1463198563.49070311 Atomic density matrices (2082.25015s) started
T02 << 1463198566.40331602 Atomic density matrices (2085.16277s) stopped
T02 >> 1463198566.40336704 Multipole moments (10.50402s) started
T02 << 1463198566.42168689 Multipole moments (10.52234s) stopped
T02 >> 1463198566.42171097 Normalize (4.59888s) started
T02 << 1463198566.42804003 Normalize (4.60521s) stopped
T02 >> 1463198566.42808700 Mix (281.38357s) started
T02 << 1463198566.81105995 Mix (281.76654s) stopped
T02 << 1463198566.81111193 Density (13692.89396s) stopped
T02 >> 1463198566.81113791 Hamiltonian (39392.73148s) started
T02 >> 1463198566.81115198 vbar (17.50859s) started
T02 << 1463198566.84131289 vbar (17.53875s) stopped
T02 >> 1463198566.84138489 XC 3D grid (19992.54052s) started
T02 >> 1463198567.28401208 van der Waals (19345.02314s) started
T02 >> 1463198567.39191604 semilocal (3888.82251s) started
T02 << 1463198572.75762701 semilocal (3894.18822s) stopped
T02 >> 1463198572.82811689 redistribute (1974.84450s) started
T02 << 1463198573.84958506 redistribute (1975.86597s) stopped
T02 >> 1463198573.84971905 libvdwxc nonlocal (13354.14372s) started
T02 << 1463198592.53543711 libvdwxc nonlocal (13372.82944s) stopped
T02 >> 1463198592.53550792 redistribute (1975.86600s) started
T02 << 1463198594.54321599 redistribute (1977.87371s) stopped
T02 << 1463198594.54481506 van der Waals (19372.28394s) stopped
T02 << 1463198594.95644593 XC 3D grid (20020.65558s) stopped
T02 >> 1463198594.95648909 Poisson (3483.21068s) started
T02 << 1463198599.44773793 Poisson (3487.70193s) stopped
T02 >> 1463198599.44783092 Hartree integrate/restrict (275.27132s) started
T02 << 1463198599.48284411 Hartree integrate/restrict (275.30634s) stopped
T02 >> 1463198599.48297906 Hartree integrate/restrict (275.30643s) started
T02 << 1463198599.84685802 Hartree integrate/restrict (275.67031s) stopped
T02 >> 1463198599.84694695 Atomic (8155.53822s) started
T02 >> 1463198599.85005307 XC Correction (0.02718s) started
T02 << 1463198599.85007000 XC Correction (0.02720s) stopped
T02 << 1463198613.51759005 Atomic (8169.20887s) stopped
T02 >> 1463198613.51773500 Communicate (7468.44308s) started
T02 << 1463198629.06187105 Communicate (7483.98721s) stopped
T02 << 1463198629.06190801 Hamiltonian (39454.98225s) stopped
T02 >> 1463198629.06193209 LCAO eigensolver (61860.13328s) started
T02 >> 1463198629.06194496 Potential matrix (1281.40171s) started
T02 << 1463198630.48495102 Potential matrix (1282.82472s) stopped
T02 >> 1463198630.48502111 DistributedAtomicCorrection (717.70241s) started
T02 << 1463198631.32283807 DistributedAtomicCorrection (718.54022s) stopped
T02 >> 1463198631.32295299 Distribute overlap matrix (6651.60213s) started
T02 >> 1463198631.32297707 blocked summation (5595.45668s) started
T02 << 1463198639.39799690 blocked summation (5603.53170s) stopped
T02 >> 1463198639.40754199 Scalapack redistribute (1047.52644s) started
T02 << 1463198639.68199110 Scalapack redistribute (1047.80089s) stopped
T02 << 1463198639.68208694 Distribute overlap matrix (6659.96127s) stopped
T02 >> 1463198639.68636799 Blacs Orbital Layouts (50697.09057s) started
T02 >> 1463198639.69463706 General diagonalize (50427.61609s) started
T02 << 1463198696.11711097 General diagonalize (50484.03856s) stopped
T02 >> 1463198696.11715508 Redistribute coefs (4.46721s) started
T02 << 1463198696.12208390 Redistribute coefs (4.47213s) stopped
T02 >> 1463198696.12212300 Send coefs to domains (257.33234s) started
T02 << 1463198696.23957300 Send coefs to domains (257.44979s) stopped
T02 << 1463198696.23976803 Blacs Orbital Layouts (50753.64397s) stopped
T02 >> 1463198696.23980308 Calculate projections (2507.96559s) started
T02 << 1463198699.03804111 Calculate projections (2510.76383s) stopped
T02 << 1463198699.03838992 LCAO eigensolver (61930.10974s) stopped
T02 >> 1463198700.15654707 Density (13692.89398s) started
T02 >> 1463198700.15656209 Pseudo density (11310.77408s) started
T02 >> 1463198700.15876794 Calculate density matrix (10335.05738s) started
T02 << 1463198714.52665710 Calculate density matrix (10349.42527s) stopped
T02 >> 1463198714.52671003 Construct density (961.13161s) started
T02 << 1463198715.90696812 Construct density (962.51187s) stopped
T02 >> 1463198715.92368293 Symmetrize density (0.05948s) started
T02 << 1463198715.92374110 Symmetrize density (0.05954s) stopped
T02 << 1463198715.92602897 Pseudo density (11326.54355s) stopped
T02 >> 1463198715.92608404 Atomic density matrices (2085.16279s) started
T02 << 1463198718.81123090 Atomic density matrices (2088.04794s) stopped
T02 >> 1463198718.81128192 Multipole moments (10.52236s) started
T02 << 1463198718.82943702 Multipole moments (10.54051s) stopped
T02 >> 1463198718.82946110 Normalize (4.60525s) started
T02 << 1463198718.83565497 Normalize (4.61144s) stopped
T02 >> 1463198718.83569288 Mix (281.76659s) started
T02 << 1463198719.18608499 Mix (282.11699s) stopped
T02 << 1463198719.18614292 Density (13711.92357s) stopped
T02 >> 1463198719.18616891 Hamiltonian (39454.98226s) started
T02 >> 1463198719.18618298 vbar (17.53879s) started
T02 << 1463198719.22091198 vbar (17.57352s) stopped
T02 >> 1463198719.22099400 XC 3D grid (20020.65561s) started
T02 >> 1463198719.70773602 van der Waals (19372.28399s) started
T02 >> 1463198719.81485009 semilocal (3894.18831s) started
T02 << 1463198725.30300808 semilocal (3899.67647s) stopped
T02 >> 1463198725.36982799 redistribute (1977.87378s) started
T02 << 1463198726.28166604 redistribute (1978.78562s) stopped
T02 >> 1463198726.28179598 libvdwxc nonlocal (13372.82949s) started
T02 << 1463198744.82340789 libvdwxc nonlocal (13391.37110s) stopped
T02 >> 1463198744.82347703 redistribute (1978.78565s) started
T02 << 1463198746.65476799 redistribute (1980.61694s) stopped
T02 << 1463198746.65666294 van der Waals (19399.23291s) stopped
T02 << 1463198747.07066989 XC 3D grid (20048.50529s) stopped
T02 >> 1463198747.07071209 Poisson (3487.70200s) started
T02 << 1463198751.50444007 Poisson (3492.13573s) stopped
T02 >> 1463198751.50453591 Hartree integrate/restrict (275.67035s) started
T02 << 1463198751.54027009 Hartree integrate/restrict (275.70608s) stopped
T02 >> 1463198751.54032993 Hartree integrate/restrict (275.70612s) started
T02 << 1463198751.87943506 Hartree integrate/restrict (276.04523s) stopped
T02 >> 1463198751.87953210 Atomic (8169.20889s) started
T02 >> 1463198751.88241100 XC Correction (0.02721s) started
T02 << 1463198751.88242793 XC Correction (0.02723s) stopped
T02 << 1463198765.55503511 Atomic (8182.88439s) stopped
T02 >> 1463198765.55516410 Communicate (7483.98724s) started
T02 << 1463198781.18151999 Communicate (7499.61360s) stopped
T02 << 1463198781.18155694 Hamiltonian (39516.97765s) stopped
T02 >> 1463198781.18158007 LCAO eigensolver (61930.10976s) started
T02 >> 1463198781.18159294 Potential matrix (1282.82476s) started
T02 << 1463198782.60993791 Potential matrix (1284.25310s) stopped
T02 >> 1463198782.61000800 DistributedAtomicCorrection (718.54026s) started
T02 << 1463198783.44307303 DistributedAtomicCorrection (719.37333s) stopped
T02 >> 1463198783.44318199 Distribute overlap matrix (6659.96128s) started
T02 >> 1463198783.44320607 blocked summation (5603.53173s) started
T02 << 1463198791.55555797 blocked summation (5611.64409s) stopped
T02 >> 1463198791.56464601 Scalapack redistribute (1047.80095s) started
T02 << 1463198791.84853411 Scalapack redistribute (1048.08484s) stopped
T02 << 1463198791.84861302 Distribute overlap matrix (6668.36671s) stopped
T02 >> 1463198791.85294604 Blacs Orbital Layouts (50753.64399s) started
T02 >> 1463198791.86081290 General diagonalize (50484.03860s) started
T02 << 1463198848.77617908 General diagonalize (50540.95397s) stopped
T02 >> 1463198848.77622199 Redistribute coefs (4.47217s) started
T02 << 1463198848.78108311 Redistribute coefs (4.47703s) stopped
T02 >> 1463198848.78112292 Send coefs to domains (257.44983s) started
T02 << 1463198849.32951593 Send coefs to domains (257.99822s) stopped
T02 << 1463198849.32972789 Blacs Orbital Layouts (50811.12077s) stopped
T02 >> 1463198849.32977104 Calculate projections (2510.76387s) started
T02 << 1463198852.13144994 Calculate projections (2513.56555s) stopped
T02 << 1463198852.13179111 LCAO eigensolver (62001.05997s) stopped
T02 >> 1463198853.28160810 Density (13711.92359s) started
T02 >> 1463198853.28162408 Pseudo density (11326.54360s) started
T02 >> 1463198853.28387904 Calculate density matrix (10349.42531s) started
T02 << 1463198867.62497211 Calculate density matrix (10363.76640s) stopped
T02 >> 1463198867.62503195 Construct density (962.51192s) started
T02 << 1463198869.00428104 Construct density (963.89117s) stopped
T02 >> 1463198869.02130890 Symmetrize density (0.05956s) started
T02 << 1463198869.02136493 Symmetrize density (0.05962s) stopped
T02 << 1463198869.02364802 Pseudo density (11342.28562s) stopped
T02 >> 1463198869.02370405 Atomic density matrices (2088.04796s) started
T02 << 1463198871.79717398 Atomic density matrices (2090.82143s) stopped
T02 >> 1463198871.79722500 Multipole moments (10.54053s) started
T02 << 1463198871.81546903 Multipole moments (10.55878s) stopped
T02 >> 1463198871.81549311 Normalize (4.61147s) started
T02 << 1463198871.82197309 Normalize (4.61795s) stopped
T02 >> 1463198871.82201505 Mix (282.11704s) started
T02 << 1463198872.20990801 Mix (282.50494s) stopped
T02 << 1463198872.20994091 Density (13730.85193s) stopped
T02 >> 1463198872.20996904 Hamiltonian (39516.97766s) started
T02 >> 1463198872.20998406 vbar (17.57356s) started
T02 << 1463198872.23184395 vbar (17.59542s) stopped
T02 >> 1463198872.23196602 XC 3D grid (20048.50532s) started
T02 >> 1463198872.70472288 van der Waals (19399.23296s) started
T02 >> 1463198872.81347299 semilocal (3899.67654s) started
T02 << 1463198878.28643107 semilocal (3905.14949s) stopped
T02 >> 1463198878.35374594 redistribute (1980.61703s) started
T02 << 1463198879.24798489 redistribute (1981.51127s) stopped
T02 >> 1463198879.24811506 libvdwxc nonlocal (13391.37115s) started
T02 << 1463198897.55346990 libvdwxc nonlocal (13409.67651s) stopped
T02 >> 1463198897.55354595 redistribute (1981.51130s) started
T02 << 1463198899.47292805 redistribute (1983.43069s) stopped
T02 << 1463198899.47456503 van der Waals (19426.00281s) stopped
T02 << 1463198899.88643694 XC 3D grid (20076.15979s) stopped
T02 >> 1463198899.88648391 Poisson (3492.13580s) started
T02 << 1463198904.26225996 Poisson (3496.51157s) stopped
T02 >> 1463198904.26231194 Hartree integrate/restrict (276.04528s) started
T02 << 1463198904.29823995 Hartree integrate/restrict (276.08121s) stopped
T02 >> 1463198904.29830003 Hartree integrate/restrict (276.08124s) started
T02 << 1463198904.63278198 Hartree integrate/restrict (276.41573s) stopped
T02 >> 1463198904.63286209 Atomic (8182.88442s) started
T02 >> 1463198904.63576293 XC Correction (0.02724s) started
T02 << 1463198904.63578510 XC Correction (0.02726s) stopped
T02 << 1463198918.28145695 Atomic (8196.53301s) stopped
T02 >> 1463198918.28159094 Communicate (7499.61362s) started
T02 << 1463198933.82108998 Communicate (7515.15312s) stopped
T02 << 1463198933.82112694 Hamiltonian (39578.58882s) stopped
T02 >> 1463198933.82115102 LCAO eigensolver (62001.05999s) started
T02 >> 1463198933.82116389 Potential matrix (1284.25314s) started
T02 << 1463198935.24343300 Potential matrix (1285.67541s) stopped
T02 >> 1463198935.24350405 DistributedAtomicCorrection (719.37336s) started
T02 << 1463198936.07923603 DistributedAtomicCorrection (720.20909s) stopped
T02 >> 1463198936.07934690 Distribute overlap matrix (6668.36672s) started
T02 >> 1463198936.07937002 blocked summation (5611.64412s) started
T02 << 1463198944.47838092 blocked summation (5620.04313s) stopped
T02 >> 1463198944.48807096 Scalapack redistribute (1048.08488s) started
T02 << 1463198944.78308511 Scalapack redistribute (1048.37989s) stopped
T02 << 1463198944.78320193 Distribute overlap matrix (6677.07058s) stopped
T02 >> 1463198944.78708792 Blacs Orbital Layouts (50811.12080s) started
T02 >> 1463198944.79473400 General diagonalize (50540.95400s) started
T02 << 1463199001.91147494 General diagonalize (50598.07074s) stopped
T02 >> 1463199001.91152000 Redistribute coefs (4.47706s) started
T02 << 1463199001.91646600 Redistribute coefs (4.48200s) stopped
T02 >> 1463199001.91650510 Send coefs to domains (257.99826s) started
T02 << 1463199002.23357105 Send coefs to domains (258.31532s) stopped
T02 << 1463199002.23381591 Blacs Orbital Layouts (50868.56752s) stopped
T02 >> 1463199002.23387003 Calculate projections (2513.56560s) started
T02 << 1463199005.02782106 Calculate projections (2516.35955s) stopped
T02 << 1463199005.02816296 LCAO eigensolver (62072.26700s) stopped
T02 << 1463199006.16056609 SCF-cycle (116469.42081s) stopped
T02 >> 1463199010.75453401 Force calculation (15188.42995s) started
T02 >> 1463199010.75456905 LCAO forces (12227.58082s) started
T02 >> 1463199010.75490689 Initial (0.00396s) started
T02 << 1463199010.75491810 Initial (0.00397s) stopped
T02 >> 1463199010.76274610 Get density matrix (6509.50135s) started
T02 << 1463199019.94005489 Get density matrix (6518.67866s) stopped
T02 >> 1463199019.94011807 Potential (1685.64642s) started
T02 << 1463199029.55439901 Potential (1695.26070s) stopped
T02 >> 1463199029.55446005 Get density matrix (6518.67871s) started
T02 << 1463199057.59857106 Get density matrix (6546.72282s) stopped
T02 >> 1463199057.59863997 Prepare TCI loop (512.82679s) started
T02 >> 1463199057.59911108 Get neighbors (382.71607s) started
T02 << 1463199059.72071600 Get neighbors (384.83767s) stopped
T02 >> 1463199059.72179794 broadcast dH (129.90466s) started
T02 << 1463199061.25887799 broadcast dH (131.44174s) stopped
T02 << 1463199061.25892305 Prepare TCI loop (516.48708s) stopped
T02 >> 1463199061.25894189 Not so complicated loop (1128.33029s) started
T02 << 1463199067.60963702 Not so complicated loop (1134.68098s) stopped
T02 >> 1463199067.73446608 Complicated loop (2363.88926s) started
T02 << 1463199081.27129602 Complicated loop (2377.42609s) stopped
T02 >> 1463199081.28253388 Wait for sum (0.01917s) started
T02 << 1463199081.28262401 Wait for sum (0.01926s) stopped
T02 << 1463199081.28263998 LCAO forces (12298.10889s) stopped
T02 << 1463199098.55573392 Force calculation (15276.23115s) stopped
T02 >> 1463199098.57467008 Initialization (26845.29623s) started
T02 << 1463199098.57485390 Initialization (26845.29641s) stopped
T02 >> 1463199098.57510304 Initialization (26845.29643s) started
T02 << 1463199098.57524109 Initialization (26845.29657s) stopped
T02 >> 1463199098.57537699 Initialization (26845.29658s) started
T02 << 1463199098.57551289 Initialization (26845.29672s) stopped
T02 >> 1463199118.97617292 Initialization (26845.29673s) started
T02 >> 1463199119.06899595 Basic WFS set positions (27.45286s) started
T02 >> 1463199119.06902003 Redistribute (0.06665s) started
T02 << 1463199119.06915903 Redistribute (0.06679s) stopped
T02 << 1463199119.26148105 Basic WFS set positions (27.64534s) stopped
T02 >> 1463199119.26153493 Basis functions set positions (410.57744s) started
T02 << 1463199121.79344893 Basis functions set positions (413.10935s) stopped
T02 >> 1463199121.79719996 TCI: Calculate S, T, P (3877.71850s) started
T02 << 1463199146.47840810 TCI: Calculate S, T, P (3902.39971s) stopped
T02 >> 1463199146.47851396 blocked summation (8179.29033s) started
T02 << 1463199205.73027897 blocked summation (8238.54210s) stopped
T02 >> 1463199205.74042892 Scalapack redistribute (873.56867s) started
T02 << 1463199214.98795891 Scalapack redistribute (882.81620s) stopped
T02 >> 1463199214.98898697 blocked summation (8238.54213s) started
T02 << 1463199215.99066305 blocked summation (8239.54381s) stopped
T02 >> 1463199216.00003695 Scalapack redistribute (882.81626s) started
T02 << 1463199216.27352095 Scalapack redistribute (883.08975s) stopped
T02 >> 1463199216.27594304 Redistribute (0.27778s) started
T02 << 1463199216.27675295 Redistribute (0.27858s) stopped
T02 >> 1463199218.23819304 Redistribute (0.27860s) started
T02 << 1463199218.23885202 Redistribute (0.27926s) stopped
T02 >> 1463199218.25178099 LCAO WFS Initialize (13119.06317s) started
T02 >> 1463199218.25184798 Density initialize from wavefunctions (2528.81202s) started
T02 >> 1463199218.25765705 Calculate density matrix (1734.55100s) started
T02 << 1463199228.17791700 Calculate density matrix (1744.47126s) stopped
T02 >> 1463199228.17799997 Construct density (231.78301s) started
T02 << 1463199229.50244403 Construct density (233.10746s) stopped
T02 >> 1463199229.51711297 Symmetrize density (0.01414s) started
T02 << 1463199229.51717210 Symmetrize density (0.01420s) stopped
T02 << 1463199232.73221588 Density initialize from wavefunctions (2543.29239s) stopped
T02 >> 1463199232.73272109 Hamiltonian (10589.20861s) started
T02 >> 1463199232.73274994 vbar (4.24416s) started
T02 << 1463199232.75726795 vbar (4.26868s) stopped
T02 >> 1463199232.75737095 XC 3D grid (4860.88933s) started
T02 >> 1463199233.23692799 van der Waals (4703.13516s) started
T02 >> 1463199233.34239101 semilocal (954.96742s) started
T02 << 1463199238.79734612 semilocal (960.42237s) stopped
T02 >> 1463199238.86406994 redistribute (467.45183s) started
T02 << 1463199239.81876898 redistribute (468.40653s) stopped
T02 >> 1463199239.81881404 libvdwxc nonlocal (3249.80265s) started
T02 << 1463199258.13984203 libvdwxc nonlocal (3268.12368s) stopped
T02 >> 1463199258.13989711 redistribute (468.40657s) started
T02 << 1463199259.94778895 redistribute (470.21446s) stopped
T02 << 1463199259.94936109 van der Waals (4729.84760s) stopped
T02 << 1463199260.36628294 XC 3D grid (4888.49825s) stopped
T02 >> 1463199260.36632490 Poisson (1742.73358s) started
T02 << 1463199269.85915709 Poisson (1752.22641s) stopped
T02 >> 1463199269.85925508 Hartree integrate/restrict (67.34410s) started
T02 << 1463199269.89919305 Hartree integrate/restrict (67.38404s) stopped
T02 >> 1463199269.89926600 Hartree integrate/restrict (67.38408s) started
T02 << 1463199270.23678589 Hartree integrate/restrict (67.72160s) stopped
T02 >> 1463199270.23686504 Atomic (2061.36815s) started
T02 >> 1463199270.24071097 XC Correction (0.00694s) started
T02 << 1463199270.24073005 XC Correction (0.00696s) stopped
T02 << 1463199284.08022594 Atomic (2075.21151s) stopped
T02 >> 1463199284.08041906 Communicate (1852.53711s) started
T02 << 1463199299.58104396 Communicate (1868.03773s) stopped
T02 << 1463199299.58107090 Hamiltonian (10656.05696s) stopped
T02 << 1463199299.58108401 LCAO WFS Initialize (13200.39248s) stopped
T02 << 1463199299.59327793 Initialization (27025.91384s) stopped
T02 >> 1463199299.62107706 SCF-cycle (116469.42083s) started
T02 >> 1463199299.62113500 LCAO eigensolver (62072.26702s) started
T02 >> 1463199299.62114906 Potential matrix (1285.67545s) started
T02 << 1463199301.04766393 Potential matrix (1287.10197s) stopped
T02 >> 1463199301.04773593 DistributedAtomicCorrection (720.20913s) started
T02 << 1463199301.87960911 DistributedAtomicCorrection (721.04100s) stopped
T02 >> 1463199301.87971401 Distribute overlap matrix (6677.07059s) started
T02 >> 1463199301.87973595 blocked summation (5620.04316s) started
T02 << 1463199309.71442199 blocked summation (5627.87785s) stopped
T02 >> 1463199309.72398710 Scalapack redistribute (1048.37997s) started
T02 << 1463199310.02121091 Scalapack redistribute (1048.67720s) stopped
T02 << 1463199310.02129889 Distribute overlap matrix (6685.21218s) stopped
T02 >> 1463199310.02545500 Blacs Orbital Layouts (50868.56754s) started
T02 >> 1463199310.03379107 General diagonalize (50598.07078s) started
T02 << 1463199366.69952607 General diagonalize (50654.73651s) stopped
T02 >> 1463199366.69957900 Redistribute coefs (4.48203s) started
T02 << 1463199366.70568800 Redistribute coefs (4.48814s) stopped
T02 >> 1463199366.70574093 Send coefs to domains (258.31537s) started
T02 << 1463199366.80525899 Send coefs to domains (258.41489s) stopped
T02 << 1463199366.80578804 Blacs Orbital Layouts (50925.34788s) stopped
T02 >> 1463199366.80582595 Calculate projections (2516.35960s) started
T02 << 1463199369.60586500 Calculate projections (2519.15964s) stopped
T02 << 1463199369.60630298 LCAO eigensolver (62142.25219s) stopped
T02 >> 1463199370.76831388 Density (13730.85194s) started
T02 >> 1463199370.76833105 Pseudo density (11342.28566s) started
T02 >> 1463199370.77146602 Calculate density matrix (10363.76644s) started
T02 << 1463199385.08764601 Calculate density matrix (10378.08262s) stopped
T02 >> 1463199385.08772397 Construct density (963.89122s) started
T02 << 1463199386.41300988 Construct density (965.21651s) stopped
T02 >> 1463199386.42987895 Symmetrize density (0.05963s) started
T02 << 1463199386.42995000 Symmetrize density (0.05970s) stopped
T02 << 1463199386.43228602 Pseudo density (11357.94962s) stopped
T02 >> 1463199386.43235397 Atomic density matrices (2090.82146s) started
T02 << 1463199389.35305095 Atomic density matrices (2093.74216s) stopped
T02 >> 1463199389.35310888 Multipole moments (10.55879s) started
T02 << 1463199389.37055111 Multipole moments (10.57624s) stopped
T02 >> 1463199389.37057710 Normalize (4.61798s) started
T02 << 1463199389.37932611 Normalize (4.62673s) stopped
T02 >> 1463199389.37937593 Mix (282.50497s) started
T02 << 1463199389.72521496 Mix (282.85081s) stopped
T02 << 1463199389.72529507 Density (13749.80892s) stopped
T02 >> 1463199389.72532606 Hamiltonian (39578.58884s) started
T02 >> 1463199389.72534299 vbar (17.59549s) started
T02 << 1463199389.75879788 vbar (17.62895s) stopped
T02 >> 1463199389.75896502 XC 3D grid (20076.15983s) started
T02 >> 1463199390.21298504 van der Waals (19426.00289s) started
T02 >> 1463199390.32016492 semilocal (3905.14955s) started
T02 << 1463199395.70979095 semilocal (3910.53918s) stopped
T02 >> 1463199395.77960205 redistribute (1983.43074s) started
T02 << 1463199396.77346492 redistribute (1984.42460s) stopped
T02 >> 1463199396.77365589 libvdwxc nonlocal (13409.67656s) started
T02 << 1463199416.13354301 libvdwxc nonlocal (13429.03645s) stopped
T02 >> 1463199416.13360190 redistribute (1984.42464s) started
T02 << 1463199417.70910001 redistribute (1986.00014s) stopped
T02 << 1463199417.71085596 van der Waals (19453.50076s) stopped
T02 << 1463199418.13066006 XC 3D grid (20104.53152s) stopped
T02 >> 1463199418.13071203 Poisson (3496.51161s) started
T02 << 1463199422.55141401 Poisson (3500.93231s) stopped
T02 >> 1463199422.55149007 Hartree integrate/restrict (276.41576s) started
T02 << 1463199422.60346389 Hartree integrate/restrict (276.46773s) stopped
T02 >> 1463199422.60354996 Hartree integrate/restrict (276.46779s) started
T02 << 1463199422.92849708 Hartree integrate/restrict (276.79274s) stopped
T02 >> 1463199422.92858696 Atomic (8196.53304s) started
T02 >> 1463199422.93242693 XC Correction (0.02728s) started
T02 << 1463199422.93245697 XC Correction (0.02731s) stopped
T02 << 1463199436.77472901 Atomic (8210.37918s) stopped
T02 >> 1463199436.77490091 Communicate (7515.15314s) started
T02 << 1463199452.05157208 Communicate (7530.42982s) stopped
T02 << 1463199452.05161595 Hamiltonian (39640.91513s) stopped
T02 >> 1463199452.05164504 LCAO eigensolver (62142.25221s) started
T02 >> 1463199452.05166197 Potential matrix (1287.10201s) started
T02 << 1463199453.47652698 Potential matrix (1288.52687s) stopped
T02 >> 1463199453.47661400 DistributedAtomicCorrection (721.04104s) started
T02 << 1463199454.33622694 DistributedAtomicCorrection (721.90065s) stopped
T02 >> 1463199454.33637404 Distribute overlap matrix (6685.21219s) started
T02 >> 1463199454.33639908 blocked summation (5627.87788s) started
T02 << 1463199462.03267288 blocked summation (5635.57415s) stopped
T02 >> 1463199462.04183412 Scalapack redistribute (1048.67725s) started
T02 << 1463199462.33106709 Scalapack redistribute (1048.96648s) stopped
T02 << 1463199462.33118391 Distribute overlap matrix (6693.20700s) stopped
T02 >> 1463199462.33610392 Blacs Orbital Layouts (50925.34790s) started
T02 >> 1463199462.34471989 General diagonalize (50654.73656s) started
T02 << 1463199516.95622897 General diagonalize (50709.34806s) stopped
T02 >> 1463199516.95628190 Redistribute coefs (4.48819s) started
T02 << 1463199516.96169591 Redistribute coefs (4.49360s) stopped
T02 >> 1463199516.96175003 Send coefs to domains (258.41494s) started
T02 << 1463199517.08777189 Send coefs to domains (258.54096s) stopped
T02 << 1463199517.08815098 Blacs Orbital Layouts (50980.09995s) stopped
T02 >> 1463199517.08819604 Calculate projections (2519.15970s) started
T02 << 1463199519.88667703 Calculate projections (2521.95818s) stopped
T02 << 1463199519.88704395 LCAO eigensolver (62210.08760s) stopped
T02 >> 1463199521.04256296 Density (13749.80893s) started
T02 >> 1463199521.04257989 Pseudo density (11357.94967s) started
T02 >> 1463199521.04504395 Calculate density matrix (10378.08267s) started
T02 << 1463199535.45093989 Calculate density matrix (10392.48857s) stopped
T02 >> 1463199535.45101094 Construct density (965.21657s) started
T02 << 1463199536.77573109 Construct density (966.54129s) stopped
T02 >> 1463199536.79265690 Symmetrize density (0.05973s) started
T02 << 1463199536.79272699 Symmetrize density (0.05980s) stopped
T02 << 1463199536.79502010 Pseudo density (11373.70211s) stopped
T02 >> 1463199536.79508901 Atomic density matrices (2093.74219s) started
T02 << 1463199539.76905990 Atomic density matrices (2096.71616s) stopped
T02 >> 1463199539.76911712 Multipole moments (10.57625s) started
T02 << 1463199539.78680110 Multipole moments (10.59394s) stopped
T02 >> 1463199539.78682590 Normalize (4.62676s) started
T02 << 1463199539.79422688 Normalize (4.63416s) stopped
T02 >> 1463199539.79428411 Mix (282.85088s) started
T02 << 1463199540.19671512 Mix (283.25332s) stopped
T02 << 1463199540.19679904 Density (13768.96317s) stopped
T02 >> 1463199540.19683409 Hamiltonian (39640.91514s) started
T02 >> 1463199540.19685006 vbar (17.62904s) started
T02 << 1463199540.22738004 vbar (17.65957s) stopped
T02 >> 1463199540.22752094 XC 3D grid (20104.53156s) started
T02 >> 1463199540.67041111 van der Waals (19453.50082s) started
T02 >> 1463199540.77747607 semilocal (3910.53932s) started
T02 << 1463199546.18763804 semilocal (3915.94948s) stopped
T02 >> 1463199546.25738001 redistribute (1986.00021s) started
T02 << 1463199547.25734711 redistribute (1987.00018s) stopped
T02 >> 1463199547.25754189 libvdwxc nonlocal (13429.03648s) started
T02 << 1463199566.18954301 libvdwxc nonlocal (13447.96849s) stopped
T02 >> 1463199566.18960500 redistribute (1987.00022s) started
T02 << 1463199567.83532095 redistribute (1988.64593s) stopped
T02 << 1463199567.83723211 van der Waals (19480.66764s) stopped
T02 << 1463199568.25250411 XC 3D grid (20132.55654s) stopped
T02 >> 1463199568.25255704 Poisson (3500.93237s) started
T02 << 1463199572.71087599 Poisson (3505.39069s) stopped
T02 >> 1463199572.71098208 Hartree integrate/restrict (276.79278s) started
T02 << 1463199572.75111294 Hartree integrate/restrict (276.83291s) stopped
T02 >> 1463199572.75118589 Hartree integrate/restrict (276.83296s) started
T02 << 1463199573.11027694 Hartree integrate/restrict (277.19205s) stopped
T02 >> 1463199573.11038303 Atomic (8210.37921s) started
T02 >> 1463199573.11386800 XC Correction (0.02732s) started
T02 << 1463199573.11389494 XC Correction (0.02735s) stopped
T02 << 1463199586.94034290 Atomic (8224.20917s) stopped
T02 >> 1463199586.94050097 Communicate (7530.42985s) started
T02 << 1463199602.54741096 Communicate (7546.03676s) stopped
T02 << 1463199602.54745507 Hamiltonian (39703.26576s) stopped
T02 >> 1463199602.54748297 LCAO eigensolver (62210.08762s) started
T02 >> 1463199602.54749703 Potential matrix (1288.52692s) started
T02 << 1463199603.97655702 Potential matrix (1289.95598s) stopped
T02 >> 1463199603.97664690 DistributedAtomicCorrection (721.90070s) started
T02 << 1463199604.82786298 DistributedAtomicCorrection (722.75191s) stopped
T02 >> 1463199604.82800603 Distribute overlap matrix (6693.20701s) started
T02 >> 1463199604.82803202 blocked summation (5635.57419s) started
T02 << 1463199612.63174796 blocked summation (5643.37791s) stopped
T02 >> 1463199612.64156508 Scalapack redistribute (1048.96655s) started
T02 << 1463199612.93553996 Scalapack redistribute (1049.26052s) stopped
T02 << 1463199612.93565702 Distribute overlap matrix (6701.31466s) stopped
T02 >> 1463199612.94009900 Blacs Orbital Layouts (50980.09997s) started
T02 >> 1463199612.94848394 General diagonalize (50709.34811s) started
T02 << 1463199669.77258492 General diagonalize (50766.17221s) stopped
T02 >> 1463199669.77263689 Redistribute coefs (4.49364s) started
T02 << 1463199669.77825403 Redistribute coefs (4.49926s) stopped
T02 >> 1463199669.77830791 Send coefs to domains (258.54100s) started
T02 << 1463199669.90931296 Send coefs to domains (258.67201s) stopped
T02 << 1463199669.90980506 Blacs Orbital Layouts (51037.06967s) stopped
T02 >> 1463199669.90985799 Calculate projections (2521.95825s) started
T02 << 1463199672.70814610 Calculate projections (2524.75653s) stopped
T02 << 1463199672.70849991 LCAO eigensolver (62280.24864s) stopped
T02 >> 1463199673.86433005 Density (13768.96318s) started
T02 >> 1463199673.86434698 Pseudo density (11373.70217s) started
T02 >> 1463199673.86709404 Calculate density matrix (10392.48862s) started
T02 << 1463199688.30819392 Calculate density matrix (10406.92971s) stopped
T02 >> 1463199688.30826592 Construct density (966.54135s) started
T02 << 1463199689.63148499 Construct density (967.86457s) stopped
T02 >> 1463199689.64822006 Symmetrize density (0.05982s) started
T02 << 1463199689.64828897 Symmetrize density (0.05989s) stopped
T02 << 1463199689.65057993 Pseudo density (11389.48840s) stopped
T02 >> 1463199689.65065002 Atomic density matrices (2096.71619s) started
T02 << 1463199692.56632400 Atomic density matrices (2099.63186s) stopped
T02 >> 1463199692.56638098 Multipole moments (10.59395s) started
T02 << 1463199692.58375907 Multipole moments (10.61133s) stopped
T02 >> 1463199692.58378410 Normalize (4.63420s) started
T02 << 1463199692.59259605 Normalize (4.64302s) stopped
T02 >> 1463199692.59264994 Mix (283.25340s) started
T02 << 1463199693.02637291 Mix (283.68712s) stopped
T02 << 1463199693.02642298 Density (13788.12527s) stopped
T02 >> 1463199693.02644992 Hamiltonian (39703.26577s) started
T02 >> 1463199693.02646494 vbar (17.65965s) started
T02 << 1463199693.05021191 vbar (17.68340s) stopped
T02 >> 1463199693.05039001 XC 3D grid (20132.55659s) started
T02 >> 1463199693.49992704 van der Waals (19480.66770s) started
T02 >> 1463199693.60461593 semilocal (3915.94961s) started
T02 << 1463199698.97929502 semilocal (3921.32429s) stopped
T02 >> 1463199699.04821491 redistribute (1988.64604s) started
T02 << 1463199700.04222393 redistribute (1989.64005s) stopped
T02 >> 1463199700.04241300 libvdwxc nonlocal (13447.96852s) started
T02 << 1463199719.33656693 libvdwxc nonlocal (13467.26268s) stopped
T02 >> 1463199719.33663392 redistribute (1989.64009s) started
T02 << 1463199721.05060196 redistribute (1991.35405s) stopped
T02 << 1463199721.05259705 van der Waals (19508.22037s) stopped
T02 << 1463199721.47026801 XC 3D grid (20160.97646s) stopped
T02 >> 1463199721.47032094 Poisson (3505.39077s) started
T02 << 1463199725.91224194 Poisson (3509.83269s) stopped
T02 >> 1463199725.91234994 Hartree integrate/restrict (277.19210s) started
T02 << 1463199725.95372891 Hartree integrate/restrict (277.23348s) stopped
T02 >> 1463199725.95378089 Hartree integrate/restrict (277.23352s) started
T02 << 1463199726.29948902 Hartree integrate/restrict (277.57922s) stopped
T02 >> 1463199726.29957604 Atomic (8224.20919s) started
T02 >> 1463199726.30309892 XC Correction (0.02736s) started
T02 << 1463199726.30312991 XC Correction (0.02739s) stopped
T02 << 1463199740.14679909 Atomic (8238.05642s) stopped
T02 >> 1463199740.14695191 Communicate (7546.03679s) started
T02 << 1463199755.53190708 Communicate (7561.42174s) stopped
T02 << 1463199755.53193903 Hamiltonian (39765.77126s) stopped
T02 >> 1463199755.53196502 LCAO eigensolver (62280.24866s) started
T02 >> 1463199755.53197789 Potential matrix (1289.95604s) started
T02 << 1463199756.95451808 Potential matrix (1291.37858s) stopped
T02 >> 1463199756.95461893 DistributedAtomicCorrection (722.75196s) started
T02 << 1463199757.79728794 DistributedAtomicCorrection (723.59462s) stopped
T02 >> 1463199757.79743505 Distribute overlap matrix (6701.31468s) started
T02 >> 1463199757.79746103 blocked summation (5643.37795s) started
T02 << 1463199765.63211107 blocked summation (5651.21260s) stopped
T02 >> 1463199765.64190102 Scalapack redistribute (1049.26059s) started
T02 << 1463199765.93972111 Scalapack redistribute (1049.55841s) stopped
T02 << 1463199765.93983197 Distribute overlap matrix (6709.45707s) stopped
T02 >> 1463199765.94433093 Blacs Orbital Layouts (51037.06969s) started
T02 >> 1463199765.95264506 General diagonalize (50766.17225s) started
T02 << 1463199824.34802890 General diagonalize (50824.56764s) stopped
T02 >> 1463199824.34808111 Redistribute coefs (4.49930s) started
T02 << 1463199824.35337305 Redistribute coefs (4.50459s) stopped
T02 >> 1463199824.35342193 Send coefs to domains (258.67206s) started
T02 << 1463199824.74360991 Send coefs to domains (259.06225s) stopped
T02 << 1463199824.74404001 Blacs Orbital Layouts (51095.86940s) stopped
T02 >> 1463199824.74409103 Calculate projections (2524.75659s) started
T02 << 1463199827.54149294 Calculate projections (2527.55399s) stopped
T02 << 1463199827.54170609 LCAO eigensolver (62352.25840s) stopped
T02 << 1463199828.69617510 SCF-cycle (116998.49592s) stopped
T02 >> 1463199833.14628196 Force calculation (15276.23118s) started
T02 >> 1463199833.14631891 LCAO forces (12298.10890s) started
T02 >> 1463199833.14667201 Initial (0.00398s) started
T02 << 1463199833.14668393 Initial (0.00399s) stopped
T02 >> 1463199833.15441298 Get density matrix (6546.72286s) started
T02 << 1463199842.38076305 Get density matrix (6555.94921s) stopped
T02 >> 1463199842.38082910 Potential (1695.26074s) started
T02 << 1463199851.96700096 Potential (1704.84691s) stopped
T02 >> 1463199851.96707511 Get density matrix (6555.94926s) started
T02 << 1463199880.17806196 Get density matrix (6584.16025s) stopped
T02 >> 1463199880.17813110 Prepare TCI loop (516.48709s) started
T02 >> 1463199880.17865705 Get neighbors (384.83772s) started
T02 << 1463199882.58389091 Get neighbors (387.24296s) stopped
T02 >> 1463199882.58424902 broadcast dH (131.44177s) started
T02 << 1463199883.79971695 broadcast dH (132.65723s) stopped
T02 << 1463199883.79976606 Prepare TCI loop (520.10872s) stopped
T02 >> 1463199883.79978704 Not so complicated loop (1134.68102s) started
T02 << 1463199890.67017102 Not so complicated loop (1141.55140s) stopped
T02 >> 1463199890.82080603 Complicated loop (2377.42613s) started
T02 << 1463199905.01697397 Complicated loop (2391.62230s) stopped
T02 >> 1463199905.02907801 Wait for sum (0.01927s) started
T02 << 1463199905.02916598 Wait for sum (0.01936s) stopped
T02 << 1463199905.02918196 LCAO forces (12369.99176s) stopped
T02 << 1463199922.41777301 Force calculation (15365.50267s) stopped
T02 >> 1463199922.43838596 Initialization (27025.91386s) started
T02 << 1463199922.43860102 Initialization (27025.91407s) stopped
T02 >> 1463199922.43888307 Initialization (27025.91409s) started
T02 << 1463199922.43902493 Initialization (27025.91423s) stopped
T02 >> 1463199922.43916106 Initialization (27025.91425s) started
T02 << 1463199922.43929791 Initialization (27025.91438s) stopped
T02 >> 1463199942.77520108 Initialization (27025.91440s) started
T02 >> 1463199942.82981205 Basic WFS set positions (27.64537s) started
T02 >> 1463199942.82984090 Redistribute (0.06681s) started
T02 << 1463199942.82998490 Redistribute (0.06695s) stopped
T02 << 1463199943.02323508 Basic WFS set positions (27.83880s) stopped
T02 >> 1463199943.02328897 Basis functions set positions (413.10938s) started
T02 << 1463199945.58995390 Basis functions set positions (415.67605s) stopped
T02 >> 1463199945.59567189 TCI: Calculate S, T, P (3902.39974s) started
T02 << 1463199970.05184388 TCI: Calculate S, T, P (3926.85592s) stopped
T02 >> 1463199970.05199409 blocked summation (8239.54384s) started
T02 << 1463200031.58384705 blocked summation (8301.07570s) stopped
T02 >> 1463200031.59303093 Scalapack redistribute (883.08979s) started
T02 << 1463200031.94003296 Scalapack redistribute (883.43679s) stopped
T02 >> 1463200031.94109511 blocked summation (8301.07574s) started
T02 << 1463200032.89120889 blocked summation (8302.02585s) stopped
T02 >> 1463200032.90096903 Scalapack redistribute (883.43689s) started
T02 << 1463200033.29150891 Scalapack redistribute (883.82743s) stopped
T02 >> 1463200033.29418397 Redistribute (0.27928s) started
T02 << 1463200033.29503107 Redistribute (0.28013s) stopped
T02 >> 1463200035.21690702 Redistribute (0.28014s) started
T02 << 1463200035.21766591 Redistribute (0.28090s) stopped
T02 >> 1463200035.23617196 LCAO WFS Initialize (13200.39249s) started
T02 >> 1463200035.23621988 Density initialize from wavefunctions (2543.29248s) started
T02 >> 1463200035.24109197 Calculate density matrix (1744.47130s) started
T02 << 1463200045.19512391 Calculate density matrix (1754.42533s) stopped
T02 >> 1463200045.19521689 Construct density (233.10751s) started
T02 << 1463200046.52304602 Construct density (234.43534s) stopped
T02 >> 1463200046.53729010 Symmetrize density (0.01422s) started
T02 << 1463200046.53735805 Symmetrize density (0.01429s) stopped
T02 << 1463200049.72272992 Density initialize from wavefunctions (2557.77899s) stopped
T02 >> 1463200049.72319388 Hamiltonian (10656.05697s) started
T02 >> 1463200049.72321296 vbar (4.26874s) started
T02 << 1463200049.74647903 vbar (4.29200s) stopped
T02 >> 1463200049.74665594 XC 3D grid (4888.49828s) started
T02 >> 1463200050.22985911 van der Waals (4729.84764s) started
T02 >> 1463200050.33615589 semilocal (960.42242s) started
T02 << 1463200055.79713202 semilocal (965.88339s) stopped
T02 >> 1463200055.86494708 redistribute (470.21451s) started
T02 << 1463200056.76851201 redistribute (471.11808s) stopped
T02 >> 1463200056.76856399 libvdwxc nonlocal (3268.12372s) started
T02 << 1463200075.89810395 libvdwxc nonlocal (3287.25326s) stopped
T02 >> 1463200075.89815497 redistribute (471.11812s) started
T02 << 1463200077.50510097 redistribute (472.72506s) stopped
T02 << 1463200077.50624800 van der Waals (4757.12403s) stopped
T02 << 1463200077.93295503 XC 3D grid (4916.68458s) stopped
T02 >> 1463200077.93300509 Poisson (1752.22648s) started
T02 << 1463200087.65875006 Poisson (1761.95223s) stopped
T02 >> 1463200087.65889192 Hartree integrate/restrict (67.72164s) started
T02 << 1463200087.70145988 Hartree integrate/restrict (67.76421s) stopped
T02 >> 1463200087.70153499 Hartree integrate/restrict (67.76425s) started
T02 << 1463200088.03295588 Hartree integrate/restrict (68.09568s) stopped
T02 >> 1463200088.03304410 Atomic (2075.21153s) started
T02 >> 1463200088.03848195 XC Correction (0.00697s) started
T02 << 1463200088.03851008 XC Correction (0.00700s) stopped
T02 << 1463200101.71510506 Atomic (2088.89359s) stopped
T02 >> 1463200101.71537399 Communicate (1868.03775s) started
T02 << 1463200116.85124707 Communicate (1883.17363s) stopped
T02 << 1463200116.85128403 Hamiltonian (10723.18506s) stopped
T02 << 1463200116.85129690 LCAO WFS Initialize (13282.00762s) stopped
T02 << 1463200116.86446810 Initialization (27200.00367s) stopped
T02 >> 1463200116.89457393 SCF-cycle (116998.49594s) started
T02 >> 1463200116.89464307 LCAO eigensolver (62352.25842s) started
T02 >> 1463200116.89465809 Potential matrix (1291.37864s) started
T02 << 1463200118.31769490 Potential matrix (1292.80167s) stopped
T02 >> 1463200118.31778312 DistributedAtomicCorrection (723.59467s) started
T02 << 1463200119.14959311 DistributedAtomicCorrection (724.42648s) stopped
T02 >> 1463200119.14974904 Distribute overlap matrix (6709.45709s) started
T02 >> 1463200119.14977694 blocked summation (5651.21264s) started
T02 << 1463200126.64919996 blocked summation (5658.71206s) stopped
T02 >> 1463200126.65915704 Scalapack redistribute (1049.55848s) started
T02 << 1463200126.95237088 Scalapack redistribute (1049.85169s) stopped
T02 << 1463200126.95245504 Distribute overlap matrix (6717.25979s) stopped
T02 >> 1463200126.95770693 Blacs Orbital Layouts (51095.86942s) started
T02 >> 1463200126.96575689 General diagonalize (50824.56768s) started
T02 << 1463200183.46272993 General diagonalize (50881.06465s) stopped
T02 >> 1463200183.46278405 Redistribute coefs (4.50463s) started
T02 << 1463200183.46792889 Redistribute coefs (4.50978s) stopped
T02 >> 1463200183.46798491 Send coefs to domains (259.06231s) started
T02 << 1463200183.88743711 Send coefs to domains (259.48176s) stopped
T02 << 1463200183.88781810 Blacs Orbital Layouts (51152.79953s) stopped
T02 >> 1463200183.88785696 Calculate projections (2527.55406s) started
T02 << 1463200186.67587805 Calculate projections (2530.34208s) stopped
T02 << 1463200186.67608690 LCAO eigensolver (62422.03986s) stopped
T02 >> 1463200187.81162310 Density (13788.12529s) started
T02 >> 1463200187.81164098 Pseudo density (11389.48846s) started
T02 >> 1463200187.81422710 Calculate density matrix (10406.92976s) started
T02 << 1463200202.18752193 Calculate density matrix (10421.30305s) stopped
T02 >> 1463200202.18762493 Construct density (967.86463s) started
T02 << 1463200203.51338005 Construct density (969.19038s) stopped
T02 >> 1463200203.52755904 Symmetrize density (0.05990s) started
T02 << 1463200203.52762699 Symmetrize density (0.05997s) stopped
T02 << 1463200203.52949095 Pseudo density (11405.20631s) stopped
T02 >> 1463200203.52955794 Atomic density matrices (2099.63189s) started
T02 << 1463200206.42631006 Atomic density matrices (2102.52864s) stopped
T02 >> 1463200206.42636895 Multipole moments (10.61135s) started
T02 << 1463200206.44385910 Multipole moments (10.62884s) stopped
T02 >> 1463200206.44388509 Normalize (4.64305s) started
T02 << 1463200206.44962192 Normalize (4.64879s) stopped
T02 >> 1463200206.44971609 Mix (283.68717s) started
T02 << 1463200206.80118299 Mix (284.03864s) stopped
T02 << 1463200206.80124998 Density (13807.11491s) stopped
T02 >> 1463200206.80128098 Hamiltonian (39765.77128s) started
T02 >> 1463200206.80129695 vbar (17.68350s) started
T02 << 1463200206.82693601 vbar (17.70914s) stopped
T02 >> 1463200206.82713008 XC 3D grid (20160.97650s) started
T02 >> 1463200207.28791690 van der Waals (19508.22045s) started
T02 >> 1463200207.39290810 semilocal (3921.32441s) started
T02 << 1463200212.81058908 semilocal (3926.74209s) stopped
T02 >> 1463200212.88124895 redistribute (1991.35411s) started
T02 << 1463200213.86692095 redistribute (1992.33979s) stopped
T02 >> 1463200213.86711597 libvdwxc nonlocal (13467.26272s) started
T02 << 1463200232.23436689 libvdwxc nonlocal (13485.62997s) stopped
T02 >> 1463200232.23444510 redistribute (1992.33983s) started
T02 << 1463200234.02360702 redistribute (1994.12899s) stopped
T02 << 1463200234.02500796 van der Waals (19534.95754s) stopped
T02 << 1463200234.44769192 XC 3D grid (20188.59706s) stopped
T02 >> 1463200234.44773889 Poisson (3509.83277s) started
T02 << 1463200238.83351707 Poisson (3514.21855s) stopped
T02 >> 1463200238.83362699 Hartree integrate/restrict (277.57926s) started
T02 << 1463200238.87388110 Hartree integrate/restrict (277.61951s) stopped
T02 >> 1463200238.87394309 Hartree integrate/restrict (277.61956s) started
T02 << 1463200239.23030710 Hartree integrate/restrict (277.97592s) stopped
T02 >> 1463200239.23039103 Atomic (8238.05644s) started
T02 >> 1463200239.23420000 XC Correction (0.02741s) started
T02 << 1463200239.23423195 XC Correction (0.02744s) stopped
T02 << 1463200252.88197303 Atomic (8251.70802s) stopped
T02 >> 1463200252.88214707 Communicate (7561.42176s) started
T02 << 1463200268.01288605 Communicate (7576.55250s) stopped
T02 << 1463200268.01292992 Hamiltonian (39826.98292s) stopped
T02 >> 1463200268.01295805 LCAO eigensolver (62422.03988s) started
T02 >> 1463200268.01297307 Potential matrix (1292.80172s) started
T02 << 1463200269.43584609 Potential matrix (1294.22460s) stopped
T02 >> 1463200269.43593311 DistributedAtomicCorrection (724.42653s) started
T02 << 1463200270.26473403 DistributedAtomicCorrection (725.25533s) stopped
T02 >> 1463200270.26488090 Distribute overlap matrix (6717.25980s) started
T02 >> 1463200270.26490688 blocked summation (5658.71210s) started
T02 << 1463200277.80249000 blocked summation (5666.24968s) stopped
T02 >> 1463200277.81217408 Scalapack redistribute (1049.85176s) started
T02 << 1463200278.10018802 Scalapack redistribute (1050.13977s) stopped
T02 << 1463200278.10033298 Distribute overlap matrix (6725.09526s) stopped
T02 >> 1463200278.10502410 Blacs Orbital Layouts (51152.79955s) started
T02 >> 1463200278.11317110 General diagonalize (50881.06470s) started
T02 << 1463200332.83850694 General diagonalize (50935.79004s) stopped
T02 >> 1463200332.83856106 Redistribute coefs (4.50982s) started
T02 << 1463200332.84370899 Redistribute coefs (4.51497s) stopped
T02 >> 1463200332.84377003 Send coefs to domains (259.48185s) started
T02 << 1463200334.19500399 Send coefs to domains (260.83308s) stopped
T02 << 1463200334.19524908 Blacs Orbital Layouts (51208.88978s) stopped
T02 >> 1463200334.19529390 Calculate projections (2530.34214s) started
T02 << 1463200336.98253989 Calculate projections (2533.12939s) stopped
T02 << 1463200336.98275995 LCAO eigensolver (62491.00968s) stopped
T02 >> 1463200338.13076901 Density (13807.11493s) started
T02 >> 1463200338.13078499 Pseudo density (11405.20636s) started
T02 >> 1463200338.13291693 Calculate density matrix (10421.30313s) started
T02 << 1463200352.48652792 Calculate density matrix (10435.65674s) stopped
T02 >> 1463200352.48659611 Construct density (969.19044s) started
T02 << 1463200353.81390405 Construct density (970.51775s) stopped
T02 >> 1463200353.82831311 Symmetrize density (0.05999s) started
T02 << 1463200353.82838202 Symmetrize density (0.06006s) stopped
T02 << 1463200353.83026290 Pseudo density (11420.90584s) stopped
T02 >> 1463200353.83032894 Atomic density matrices (2102.52867s) started
T02 << 1463200356.79673004 Atomic density matrices (2105.49507s) stopped
T02 >> 1463200356.79678798 Multipole moments (10.62886s) started
T02 << 1463200356.81409407 Multipole moments (10.64616s) stopped
T02 >> 1463200356.81412101 Normalize (4.64886s) started
T02 << 1463200356.81987810 Normalize (4.65462s) stopped
T02 >> 1463200356.81994891 Mix (284.03870s) started
T02 << 1463200357.23868203 Mix (284.45743s) stopped
T02 << 1463200357.23874092 Density (13826.22290s) stopped
T02 >> 1463200357.23876905 Hamiltonian (39826.98294s) started
T02 >> 1463200357.23878407 vbar (17.70924s) started
T02 << 1463200357.25895596 vbar (17.72941s) stopped
T02 >> 1463200357.25907612 XC 3D grid (20188.59710s) started
T02 >> 1463200357.82023001 van der Waals (19534.95757s) started
T02 >> 1463200357.93215990 semilocal (3926.74218s) started
T02 << 1463200363.31148100 semilocal (3932.12150s) stopped
T02 >> 1463200363.38310695 redistribute (1994.12903s) started
T02 << 1463200364.37368894 redistribute (1995.11961s) stopped
T02 >> 1463200364.37388611 libvdwxc nonlocal (13485.63003s) started
T02 << 1463200383.02787900 libvdwxc nonlocal (13504.28402s) stopped
T02 >> 1463200383.02794409 redistribute (1995.11965s) started
T02 << 1463200384.58258009 redistribute (1996.67428s) stopped
T02 << 1463200384.58395505 van der Waals (19561.72129s) stopped
T02 << 1463200385.01227498 XC 3D grid (20216.35030s) stopped
T02 >> 1463200385.01232791 Poisson (3514.21864s) started
T02 << 1463200389.40244508 Poisson (3518.60876s) stopped
T02 >> 1463200389.40255404 Hartree integrate/restrict (277.97596s) started
T02 << 1463200389.44438791 Hartree integrate/restrict (278.01779s) stopped
T02 >> 1463200389.44445992 Hartree integrate/restrict (278.01784s) started
T02 << 1463200389.76494598 Hartree integrate/restrict (278.33832s) stopped
T02 >> 1463200389.76505399 Atomic (8251.70805s) started
T02 >> 1463200389.76903296 XC Correction (0.02745s) started
T02 << 1463200389.76905394 XC Correction (0.02747s) stopped
T02 << 1463200403.47550106 Atomic (8265.41850s) stopped
T02 >> 1463200403.47563791 Communicate (7576.55253s) started
T02 << 1463200418.56720400 Communicate (7591.64410s) stopped
T02 << 1463200418.56723499 Hamiltonian (39888.31140s) stopped
T02 >> 1463200418.56725907 LCAO eigensolver (62491.00971s) started
T02 >> 1463200418.56727099 Potential matrix (1294.22464s) started
T02 << 1463200419.98701501 Potential matrix (1295.64439s) stopped
T02 >> 1463200419.98708606 DistributedAtomicCorrection (725.25537s) started
T02 << 1463200420.79032993 DistributedAtomicCorrection (726.05861s) stopped
T02 >> 1463200420.79044008 Distribute overlap matrix (6725.09527s) started
T02 >> 1463200420.79046297 blocked summation (5666.24972s) started
T02 << 1463200428.33018899 blocked summation (5673.78945s) stopped
T02 >> 1463200428.33982205 Scalapack redistribute (1050.13986s) started
T02 << 1463200428.62110710 Scalapack redistribute (1050.42115s) stopped
T02 << 1463200428.62121105 Distribute overlap matrix (6732.92604s) stopped
T02 >> 1463200428.62617707 Blacs Orbital Layouts (51208.88980s) started
T02 >> 1463200428.63394690 General diagonalize (50935.79008s) started
T02 << 1463200483.99316096 General diagonalize (50991.14929s) stopped
T02 >> 1463200483.99320292 Redistribute coefs (4.51502s) started
T02 << 1463200483.99794698 Redistribute coefs (4.51976s) stopped
T02 >> 1463200483.99798608 Send coefs to domains (260.83313s) started
T02 << 1463200484.11382794 Send coefs to domains (260.94897s) stopped
T02 << 1463200484.11406493 Blacs Orbital Layouts (51264.37769s) stopped
T02 >> 1463200484.11410499 Calculate projections (2533.12945s) started
T02 << 1463200486.91814709 Calculate projections (2535.93349s) stopped
T02 << 1463200486.91849494 LCAO eigensolver (62559.36094s) stopped
T02 >> 1463200488.06406808 Density (13826.22291s) started
T02 >> 1463200488.06408310 Pseudo density (11420.90589s) started
T02 >> 1463200488.06696796 Calculate density matrix (10435.65678s) started
T02 << 1463200502.37611008 Calculate density matrix (10449.96593s) stopped
T02 >> 1463200502.37620902 Construct density (970.51781s) started
T02 << 1463200503.69944191 Construct density (971.84104s) stopped
T02 >> 1463200503.71561098 Symmetrize density (0.06008s) started
T02 << 1463200503.71566796 Symmetrize density (0.06014s) stopped
T02 << 1463200503.71796894 Pseudo density (11436.55978s) stopped
T02 >> 1463200503.71802402 Atomic density matrices (2105.49510s) started
T02 << 1463200506.61707807 Atomic density matrices (2108.39416s) stopped
T02 >> 1463200506.61713099 Multipole moments (10.64618s) started
T02 << 1463200506.63501406 Multipole moments (10.66406s) stopped
T02 >> 1463200506.63503790 Normalize (4.65467s) started
T02 << 1463200506.64232206 Normalize (4.66195s) stopped
T02 >> 1463200506.64236593 Mix (284.45749s) started
T02 << 1463200507.02345395 Mix (284.83858s) stopped
T02 << 1463200507.02350712 Density (13845.18235s) stopped
T02 >> 1463200507.02353311 Hamiltonian (39888.31142s) started
T02 >> 1463200507.02354693 vbar (17.72948s) started
T02 << 1463200507.04660010 vbar (17.75253s) stopped
T02 >> 1463200507.04677200 XC 3D grid (20216.35034s) started
T02 >> 1463200507.51356292 van der Waals (19561.72133s) started
T02 >> 1463200507.62172103 semilocal (3932.12157s) started
T02 << 1463200513.03489494 semilocal (3937.53475s) stopped
T02 >> 1463200513.10668993 redistribute (1996.67436s) started
T02 << 1463200514.06738901 redistribute (1997.63506s) stopped
T02 >> 1463200514.06752491 libvdwxc nonlocal (13504.28407s) started
T02 << 1463200532.57662702 libvdwxc nonlocal (13522.79317s) stopped
T02 >> 1463200532.57667398 redistribute (1997.63509s) started
T02 << 1463200534.47005701 redistribute (1999.52847s) stopped
T02 << 1463200534.47165704 van der Waals (19588.67942s) stopped
T02 << 1463200534.88366294 XC 3D grid (20244.18724s) stopped
T02 >> 1463200534.88371897 Poisson (3518.60884s) started
T02 << 1463200539.27555704 Poisson (3523.00068s) stopped
T02 >> 1463200539.27567506 Hartree integrate/restrict (278.33837s) started
T02 << 1463200539.31118894 Hartree integrate/restrict (278.37389s) stopped
T02 >> 1463200539.31127691 Hartree integrate/restrict (278.37394s) started
T02 << 1463200539.66936111 Hartree integrate/restrict (278.73203s) stopped
T02 >> 1463200539.66944599 Atomic (8265.41852s) started
T02 >> 1463200539.67241096 XC Correction (0.02749s) started
T02 << 1463200539.67243290 XC Correction (0.02751s) stopped
T02 << 1463200553.31231689 Atomic (8279.06139s) stopped
T02 >> 1463200553.31244898 Communicate (7591.64412s) started
T02 << 1463200568.36777496 Communicate (7606.69944s) stopped
T02 << 1463200568.36780596 Hamiltonian (39949.65569s) stopped
T02 >> 1463200568.36784792 LCAO eigensolver (62559.36096s) started
T02 >> 1463200568.36786103 Potential matrix (1295.64443s) started
T02 << 1463200569.78698111 Potential matrix (1297.06355s) stopped
T02 >> 1463200569.78706598 DistributedAtomicCorrection (726.05865s) started
T02 << 1463200570.59419107 DistributedAtomicCorrection (726.86577s) stopped
T02 >> 1463200570.59430003 Distribute overlap matrix (6732.92605s) started
T02 >> 1463200570.59432411 blocked summation (5673.78948s) started
T02 << 1463200578.22256303 blocked summation (5681.41772s) stopped
T02 >> 1463200578.23178411 Scalapack redistribute (1050.42121s) started
T02 << 1463200578.52040100 Scalapack redistribute (1050.70983s) stopped
T02 << 1463200578.52046609 Distribute overlap matrix (6740.85222s) stopped
T02 >> 1463200578.52514005 Blacs Orbital Layouts (51264.37771s) started
T02 >> 1463200578.53286910 General diagonalize (50991.14933s) started
T02 << 1463200638.62400293 General diagonalize (51051.24046s) stopped
T02 >> 1463200638.62404799 Redistribute coefs (4.51979s) started
T02 << 1463200638.62872100 Redistribute coefs (4.52446s) stopped
T02 >> 1463200638.62876010 Send coefs to domains (260.94904s) started
T02 << 1463200639.27973199 Send coefs to domains (261.60001s) stopped
T02 << 1463200639.27993798 Blacs Orbital Layouts (51325.13251s) stopped
T02 >> 1463200639.27998090 Calculate projections (2535.93354s) started
T02 << 1463200642.08909106 Calculate projections (2538.74265s) stopped
T02 << 1463200642.08940601 LCAO eigensolver (62633.08252s) stopped
T02 >> 1463200643.23173308 Density (13845.18237s) started
T02 >> 1463200643.23174691 Pseudo density (11436.55982s) started
T02 >> 1463200643.23441410 Calculate density matrix (10449.96600s) started
T02 << 1463200657.57760000 Calculate density matrix (10464.30919s) stopped
T02 >> 1463200657.57765508 Construct density (971.84109s) started
T02 << 1463200658.90115499 Construct density (973.16459s) stopped
T02 >> 1463200658.91676593 Symmetrize density (0.06015s) started
T02 << 1463200658.91682100 Symmetrize density (0.06021s) stopped
T02 << 1463200658.91907096 Pseudo density (11452.24715s) stopped
T02 >> 1463200658.91912699 Atomic density matrices (2108.39418s) started
T02 << 1463200661.79268408 Atomic density matrices (2111.26774s) stopped
T02 >> 1463200661.79273605 Multipole moments (10.66408s) started
T02 << 1463200661.81007409 Multipole moments (10.68142s) stopped
T02 >> 1463200661.81009793 Normalize (4.66199s) started
T02 << 1463200661.81622791 Normalize (4.66812s) stopped
T02 >> 1463200661.81626892 Mix (284.83863s) started
T02 << 1463200662.22657609 Mix (285.24894s) stopped
T02 << 1463200662.22662497 Density (13864.17726s) stopped
T02 >> 1463200662.22665000 Hamiltonian (39949.65572s) started
T02 >> 1463200662.22666311 vbar (17.75263s) started
T02 << 1463200662.24943304 vbar (17.77540s) stopped
T02 >> 1463200662.24958801 XC 3D grid (20244.18728s) started
T02 >> 1463200662.71655297 van der Waals (19588.67947s) started
T02 >> 1463200662.82199192 semilocal (3937.53483s) started
T02 << 1463200668.26792407 semilocal (3942.98076s) stopped
T02 >> 1463200668.33600092 redistribute (1999.52852s) started
T02 << 1463200669.26645207 redistribute (2000.45897s) stopped
T02 >> 1463200669.26659012 libvdwxc nonlocal (13522.79320s) started
T02 << 1463200687.60237098 libvdwxc nonlocal (13541.12898s) stopped
T02 >> 1463200687.60244703 redistribute (2000.45900s) started
T02 << 1463200689.68393207 redistribute (2002.54049s) stopped
T02 << 1463200689.68581390 van der Waals (19615.64873s) stopped
T02 << 1463200690.09535003 XC 3D grid (20272.03304s) stopped
T02 >> 1463200690.09540391 Poisson (3523.00077s) started
T02 << 1463200694.80068302 Poisson (3527.70605s) stopped
T02 >> 1463200694.80078101 Hartree integrate/restrict (278.73206s) started
T02 << 1463200694.83599305 Hartree integrate/restrict (278.76727s) stopped
T02 >> 1463200694.83605194 Hartree integrate/restrict (278.76731s) started
T02 << 1463200695.24153709 Hartree integrate/restrict (279.17279s) stopped
T02 >> 1463200695.24161696 Atomic (8279.06142s) started
T02 >> 1463200695.24458003 XC Correction (0.02752s) started
T02 << 1463200695.24459791 XC Correction (0.02754s) stopped
T02 << 1463200708.55336690 Atomic (8292.37317s) stopped
T02 >> 1463200708.55349803 Communicate (7606.69947s) started
T02 << 1463200723.47644305 Communicate (7621.62241s) stopped
T02 << 1463200723.47647095 Hamiltonian (40010.90554s) stopped
T02 >> 1463200723.47649193 LCAO eigensolver (62633.08254s) started
T02 >> 1463200723.47650409 Potential matrix (1297.06360s) started
T02 << 1463200724.87699795 Potential matrix (1298.46409s) stopped
T02 >> 1463200724.87706900 DistributedAtomicCorrection (726.86581s) started
T02 << 1463200725.69425297 DistributedAtomicCorrection (727.68299s) stopped
T02 >> 1463200725.69436598 Distribute overlap matrix (6740.85223s) started
T02 >> 1463200725.69439006 blocked summation (5681.41775s) started
T02 << 1463200733.13104701 blocked summation (5688.85441s) stopped
T02 >> 1463200733.14135599 Scalapack redistribute (1050.70986s) started
T02 << 1463200733.41435289 Scalapack redistribute (1050.98286s) stopped
T02 << 1463200733.41442895 Distribute overlap matrix (6748.57229s) stopped
T02 >> 1463200733.41907001 Blacs Orbital Layouts (51325.13253s) started
T02 >> 1463200733.42687392 General diagonalize (51051.24050s) started
T02 << 1463200793.08578491 General diagonalize (51110.89941s) stopped
T02 >> 1463200793.08582997 Redistribute coefs (4.52450s) started
T02 << 1463200793.09058404 Redistribute coefs (4.52925s) stopped
T02 >> 1463200793.09062910 Send coefs to domains (261.60005s) started
T02 << 1463200794.21915793 Send coefs to domains (262.72858s) stopped
T02 << 1463200794.21936607 Blacs Orbital Layouts (51385.93282s) stopped
T02 >> 1463200794.21940899 Calculate projections (2538.74270s) started
T02 << 1463200797.03569603 Calculate projections (2541.55899s) stopped
T02 << 1463200797.03602195 LCAO eigensolver (62706.64207s) stopped
T02 << 1463200798.16525197 SCF-cycle (117679.76662s) stopped
T02 >> 1463200802.64375997 Force calculation (15365.50270s) started
T02 >> 1463200802.64379406 LCAO forces (12369.99177s) started
T02 >> 1463200802.64412689 Initial (0.00400s) started
T02 << 1463200802.64413810 Initial (0.00401s) stopped
T02 >> 1463200802.65162897 Get density matrix (6584.16029s) started
T02 << 1463200811.87600207 Get density matrix (6593.38466s) stopped
T02 >> 1463200811.87606812 Potential (1704.84696s) started
T02 << 1463200821.48484206 Potential (1714.45574s) stopped
T02 >> 1463200821.48490095 Get density matrix (6593.38472s) started
T02 << 1463200849.45217109 Get density matrix (6621.35199s) stopped
T02 >> 1463200849.45229602 Prepare TCI loop (520.10873s) started
T02 >> 1463200849.45272589 Get neighbors (387.24300s) started
T02 << 1463200851.61914992 Get neighbors (389.40943s) stopped
T02 >> 1463200851.62018204 broadcast dH (132.65726s) started
T02 << 1463200852.89441705 broadcast dH (133.93150s) stopped
T02 << 1463200852.89446211 Prepare TCI loop (523.55090s) stopped
T02 >> 1463200852.89448094 Not so complicated loop (1141.55144s) started
T02 << 1463200859.25048208 Not so complicated loop (1147.90744s) stopped
T02 >> 1463200859.37699795 Complicated loop (2391.62234s) started
T02 << 1463200872.90664005 Complicated loop (2405.15199s) stopped
T02 >> 1463200872.92275500 Wait for sum (0.01938s) started
T02 << 1463200872.92284799 Wait for sum (0.01947s) stopped
T02 << 1463200872.92286301 LCAO forces (12440.27084s) stopped
T02 << 1463200890.47180700 Force calculation (15453.33075s) stopped
T02 >> 1463200890.49101901 Initialization (27200.00369s) started
T02 << 1463200890.49120688 Initialization (27200.00388s) stopped
T02 >> 1463200890.49146008 Initialization (27200.00389s) started
T02 << 1463200890.49160004 Initialization (27200.00403s) stopped
T02 >> 1463200890.49174404 Initialization (27200.00406s) started
T02 << 1463200890.49188304 Initialization (27200.00419s) stopped
T02 >> 1463200910.92230606 Initialization (27200.00421s) started
T02 >> 1463200910.94022298 Basic WFS set positions (27.83883s) started
T02 >> 1463200910.94024897 Redistribute (0.06697s) started
T02 << 1463200910.94040990 Redistribute (0.06713s) stopped
T02 << 1463200911.13231111 Basic WFS set positions (28.03092s) stopped
T02 >> 1463200911.13236690 Basis functions set positions (415.67608s) started
T02 << 1463200913.62134695 Basis functions set positions (418.16506s) stopped
T02 >> 1463200913.62565708 TCI: Calculate S, T, P (3926.85596s) started
T02 << 1463200938.96232104 TCI: Calculate S, T, P (3952.19262s) stopped
T02 >> 1463200938.96243811 blocked summation (8302.02589s) started
T02 << 1463200998.06384706 blocked summation (8361.12730s) stopped
T02 >> 1463200998.07322502 Scalapack redistribute (883.82749s) started
T02 << 1463201004.93523097 Scalapack redistribute (890.68949s) stopped
T02 >> 1463201004.93629599 blocked summation (8361.12733s) started
T02 << 1463201005.87251592 blocked summation (8362.06355s) stopped
T02 >> 1463201005.88172603 Scalapack redistribute (890.68955s) started
T02 << 1463201006.17879391 Scalapack redistribute (890.98662s) stopped
T02 >> 1463201006.18132401 Redistribute (0.28092s) started
T02 << 1463201006.18212891 Redistribute (0.28173s) stopped
T02 >> 1463201008.12866402 Redistribute (0.28175s) started
T02 << 1463201008.12940502 Redistribute (0.28249s) stopped
T02 >> 1463201008.15281296 LCAO WFS Initialize (13282.00763s) started
T02 >> 1463201008.15285993 Density initialize from wavefunctions (2557.77904s) started
T02 >> 1463201008.15757799 Calculate density matrix (1754.42539s) started
T02 << 1463201017.99948597 Calculate density matrix (1764.26730s) stopped
T02 >> 1463201017.99955511 Construct density (234.43540s) started
T02 << 1463201019.31953192 Construct density (235.75537s) stopped
T02 >> 1463201019.33357096 Symmetrize density (0.01431s) started
T02 << 1463201019.33364105 Symmetrize density (0.01438s) stopped
T02 << 1463201022.58495688 Density initialize from wavefunctions (2572.21113s) stopped
T02 >> 1463201022.58544207 Hamiltonian (10723.18507s) started
T02 >> 1463201022.58546209 vbar (4.29210s) started
T02 << 1463201022.60860896 vbar (4.31525s) stopped
T02 >> 1463201022.60874295 XC 3D grid (4916.68462s) started
T02 >> 1463201023.07577705 van der Waals (4757.12406s) started
T02 >> 1463201023.18151212 semilocal (965.88346s) started
T02 << 1463201028.65893197 semilocal (971.36088s) stopped
T02 >> 1463201028.73005009 redistribute (472.72512s) started
T02 << 1463201029.61674190 redistribute (473.61181s) stopped
T02 >> 1463201029.61679292 libvdwxc nonlocal (3287.25330s) started
T02 << 1463201048.39783502 libvdwxc nonlocal (3306.03434s) stopped
T02 >> 1463201048.39790893 redistribute (473.61185s) started
T02 << 1463201050.01528311 redistribute (475.22923s) stopped
T02 << 1463201050.01634097 van der Waals (4784.06463s) stopped
T02 << 1463201050.43753409 XC 3D grid (4944.51341s) stopped
T02 >> 1463201050.43760395 Poisson (1761.95234s) started
T02 << 1463201059.82698107 Poisson (1771.34172s) stopped
T02 >> 1463201059.82712698 Hartree integrate/restrict (68.09571s) started
T02 << 1463201059.86643100 Hartree integrate/restrict (68.13502s) stopped
T02 >> 1463201059.86653304 Hartree integrate/restrict (68.13509s) started
T02 << 1463201060.21661997 Hartree integrate/restrict (68.48518s) stopped
T02 >> 1463201060.21671391 Atomic (2088.89362s) started
T02 >> 1463201060.22153401 XC Correction (0.00702s) started
T02 << 1463201060.22156000 XC Correction (0.00704s) stopped
T02 << 1463201074.38570404 Atomic (2103.06261s) stopped
T02 >> 1463201074.38597393 Communicate (1883.17365s) started
T02 << 1463201089.82085109 Communicate (1898.60853s) stopped
T02 << 1463201089.82088494 Hamiltonian (10790.42052s) stopped
T02 << 1463201089.82089996 LCAO WFS Initialize (13363.67572s) stopped
T02 << 1463201089.83386707 Initialization (27378.91577s) stopped
T02 >> 1463201089.86396790 SCF-cycle (117679.76664s) started
T02 >> 1463201089.86403489 LCAO eigensolver (62706.64208s) started
T02 >> 1463201089.86404991 Potential matrix (1298.46413s) started
T02 << 1463201091.27975202 Potential matrix (1299.87984s) stopped
T02 >> 1463201091.27984309 DistributedAtomicCorrection (727.68303s) started
T02 << 1463201092.12554789 DistributedAtomicCorrection (728.52873s) stopped
T02 >> 1463201092.12569809 Distribute overlap matrix (6748.57231s) started
T02 >> 1463201092.12572503 blocked summation (5688.85444s) started
T02 << 1463201100.56574988 blocked summation (5697.29446s) stopped
T02 >> 1463201100.57647109 Scalapack redistribute (1050.98290s) started
T02 << 1463201100.86629605 Scalapack redistribute (1051.27273s) stopped
T02 << 1463201100.86640906 Distribute overlap matrix (6757.31302s) stopped
T02 >> 1463201100.87082100 Blacs Orbital Layouts (51385.93284s) started
T02 >> 1463201100.87947392 General diagonalize (51110.89944s) started
T02 << 1463201159.15276504 General diagonalize (51169.17273s) stopped
T02 >> 1463201159.15281796 Redistribute coefs (4.52929s) started
T02 << 1463201159.15798092 Redistribute coefs (4.53445s) stopped
T02 >> 1463201159.15803194 Send coefs to domains (262.72861s) started
T02 << 1463201159.26269603 Send coefs to domains (262.83328s) stopped
T02 << 1463201159.26326990 Blacs Orbital Layouts (51444.32529s) stopped
T02 >> 1463201159.26330709 Calculate projections (2541.55904s) started
T02 << 1463201162.05710411 Calculate projections (2544.35284s) stopped
T02 << 1463201162.05749106 LCAO eigensolver (62778.83554s) stopped
T02 >> 1463201163.21079302 Density (13864.17727s) started
T02 >> 1463201163.21080899 Pseudo density (11452.24719s) started
T02 >> 1463201163.21451592 Calculate density matrix (10464.30922s) started
T02 << 1463201177.76714897 Calculate density matrix (10478.86186s) stopped
T02 >> 1463201177.76724601 Construct density (973.16463s) started
T02 << 1463201179.08699489 Construct density (974.48438s) stopped
T02 >> 1463201179.10083103 Symmetrize density (0.06022s) started
T02 << 1463201179.10089993 Symmetrize density (0.06029s) stopped
T02 << 1463201179.10281610 Pseudo density (11468.13920s) stopped
T02 >> 1463201179.10288596 Atomic density matrices (2111.26777s) started
T02 << 1463201181.99170303 Atomic density matrices (2114.15658s) stopped
T02 >> 1463201181.99176002 Multipole moments (10.68144s) started
T02 << 1463201182.01020694 Multipole moments (10.69988s) stopped
T02 >> 1463201182.01023102 Normalize (4.66815s) started
T02 << 1463201182.01610303 Normalize (4.67402s) stopped
T02 >> 1463201182.01616502 Mix (285.24899s) started
T02 << 1463201182.35706902 Mix (285.58989s) stopped
T02 << 1463201182.35710597 Density (13883.32358s) stopped
T02 >> 1463201182.35713410 Hamiltonian (40010.90555s) started
T02 >> 1463201182.35714889 vbar (17.77549s) started
T02 << 1463201182.38898396 vbar (17.80733s) stopped
T02 >> 1463201182.38910294 XC 3D grid (20272.03309s) started
T02 >> 1463201182.87576389 van der Waals (19615.64884s) started
T02 >> 1463201182.98020411 semilocal (3942.98080s) started
T02 << 1463201188.45986199 semilocal (3948.46046s) stopped
T02 >> 1463201188.53004289 redistribute (2002.54053s) started
T02 << 1463201189.42379594 redistribute (2003.43429s) stopped
T02 >> 1463201189.42398906 libvdwxc nonlocal (13541.12903s) started
T02 << 1463201207.79063702 libvdwxc nonlocal (13559.49568s) stopped
T02 >> 1463201207.79071999 redistribute (2003.43432s) started
T02 << 1463201209.52660108 redistribute (2005.17020s) stopped
T02 << 1463201209.52809906 van der Waals (19642.30117s) stopped
T02 << 1463201209.94802499 XC 3D grid (20299.59201s) stopped
T02 >> 1463201209.94807100 Poisson (3527.70613s) started
T02 << 1463201214.46007299 Poisson (3532.21813s) stopped
T02 >> 1463201214.46020007 Hartree integrate/restrict (279.17283s) started
T02 << 1463201214.50107098 Hartree integrate/restrict (279.21370s) stopped
T02 >> 1463201214.50118995 Hartree integrate/restrict (279.21378s) started
T02 << 1463201214.82945991 Hartree integrate/restrict (279.54205s) stopped
T02 >> 1463201214.82955790 Atomic (8292.37319s) started
T02 >> 1463201214.83335805 XC Correction (0.02755s) started
T02 << 1463201214.83337688 XC Correction (0.02757s) stopped
T02 << 1463201228.98987103 Atomic (8306.53351s) stopped
T02 >> 1463201228.99003410 Communicate (7621.62243s) started
T02 << 1463201244.53763103 Communicate (7637.17003s) stopped
T02 << 1463201244.53766108 Hamiltonian (40073.08608s) stopped
T02 >> 1463201244.53769994 LCAO eigensolver (62778.83556s) started
T02 >> 1463201244.53771305 Potential matrix (1299.87989s) started
T02 << 1463201245.96876001 Potential matrix (1301.31094s) stopped
T02 >> 1463201245.96884799 DistributedAtomicCorrection (728.52878s) started
T02 << 1463201246.80376911 DistributedAtomicCorrection (729.36370s) stopped
T02 >> 1463201246.80391192 Distribute overlap matrix (6757.31303s) started
T02 >> 1463201246.80393791 blocked summation (5697.29450s) started
T02 << 1463201255.23112512 blocked summation (5705.72169s) stopped
T02 >> 1463201255.24035597 Scalapack redistribute (1051.27279s) started
T02 << 1463201255.53227091 Scalapack redistribute (1051.56471s) stopped
T02 << 1463201255.53238392 Distribute overlap matrix (6766.04150s) stopped
T02 >> 1463201255.53690696 Blacs Orbital Layouts (51444.32531s) started
T02 >> 1463201255.54537296 General diagonalize (51169.17278s) started
T02 << 1463201311.54391503 General diagonalize (51225.17132s) stopped
T02 >> 1463201311.54396605 Redistribute coefs (4.53449s) started
T02 << 1463201311.54966593 Redistribute coefs (4.54019s) stopped
T02 >> 1463201311.54972005 Send coefs to domains (262.83335s) started
T02 << 1463201311.67972493 Send coefs to domains (262.96336s) stopped
T02 << 1463201311.68013310 Blacs Orbital Layouts (51500.46854s) stopped
T02 >> 1463201311.68017602 Calculate projections (2544.35290s) started
T02 << 1463201314.47491503 Calculate projections (2547.14764s) stopped
T02 << 1463201314.47512293 LCAO eigensolver (62848.77298s) stopped
T02 >> 1463201315.61715198 Density (13883.32360s) started
T02 >> 1463201315.61716890 Pseudo density (11468.13925s) started
T02 >> 1463201315.62026095 Calculate density matrix (10478.86192s) started
T02 << 1463201331.30286694 Calculate density matrix (10494.54453s) stopped
T02 >> 1463201331.30293393 Construct density (974.48444s) started
T02 << 1463201332.62910199 Construct density (975.81061s) stopped
T02 >> 1463201332.64313698 Symmetrize density (0.06031s) started
T02 << 1463201332.64320493 Symmetrize density (0.06038s) stopped
T02 << 1463201332.64508009 Pseudo density (11485.16717s) stopped
T02 >> 1463201332.64514804 Atomic density matrices (2114.15661s) started
T02 << 1463201335.55280995 Atomic density matrices (2117.06427s) stopped
T02 >> 1463201335.55286789 Multipole moments (10.69990s) started
T02 << 1463201335.57098103 Multipole moments (10.71801s) stopped
T02 >> 1463201335.57100606 Normalize (4.67406s) started
T02 << 1463201335.57682896 Normalize (4.67988s) stopped
T02 >> 1463201335.57690001 Mix (285.58993s) started
T02 << 1463201335.95125699 Mix (285.96428s) stopped
T02 << 1463201335.95133209 Density (13903.65778s) stopped
T02 >> 1463201335.95136595 Hamiltonian (40073.08611s) started
T02 >> 1463201335.95138192 vbar (17.80739s) started
T02 << 1463201335.97956395 vbar (17.83558s) stopped
T02 >> 1463201335.97963595 XC 3D grid (20299.59204s) started
T02 >> 1463201336.48701096 van der Waals (19642.30123s) started
T02 >> 1463201336.59190011 semilocal (3948.46054s) started
T02 << 1463201341.98258710 semilocal (3953.85122s) stopped
T02 >> 1463201342.05240512 redistribute (2005.17027s) started
T02 << 1463201343.07000995 redistribute (2006.18788s) stopped
T02 >> 1463201343.07020211 libvdwxc nonlocal (13559.49574s) started
T02 << 1463201362.34739399 libvdwxc nonlocal (13578.77293s) stopped
T02 >> 1463201362.34748411 redistribute (2006.18792s) started
T02 << 1463201363.96813893 redistribute (2007.80857s) stopped
T02 << 1463201363.96962404 van der Waals (19669.78385s) stopped
T02 << 1463201364.40556788 XC 3D grid (20328.01797s) stopped
T02 >> 1463201364.40561891 Poisson (3532.21822s) started
T02 << 1463201368.79317307 Poisson (3536.60578s) stopped
T02 >> 1463201368.79324603 Hartree integrate/restrict (279.54209s) started
T02 << 1463201368.83957100 Hartree integrate/restrict (279.58842s) stopped
T02 >> 1463201368.83963990 Hartree integrate/restrict (279.58846s) started
T02 << 1463201369.16006994 Hartree integrate/restrict (279.90889s) stopped
T02 >> 1463201369.16016293 Atomic (8306.53353s) started
T02 >> 1463201369.16358495 XC Correction (0.02758s) started
T02 << 1463201369.16360998 XC Correction (0.02761s) stopped
T02 << 1463201383.32451105 Atomic (8320.69788s) stopped
T02 >> 1463201383.32467103 Communicate (7637.17004s) started
T02 << 1463201399.05959296 Communicate (7652.90497s) stopped
T02 << 1463201399.05961800 Hamiltonian (40136.19436s) stopped
T02 >> 1463201399.05963993 LCAO eigensolver (62848.77300s) started
T02 >> 1463201399.05965495 Potential matrix (1301.31098s) started
T02 << 1463201400.49088097 Potential matrix (1302.74221s) stopped
T02 >> 1463201400.49096799 DistributedAtomicCorrection (729.36374s) started
T02 << 1463201401.33883405 DistributedAtomicCorrection (730.21161s) stopped
T02 >> 1463201401.33898091 Distribute overlap matrix (6766.04151s) started
T02 >> 1463201401.33900690 blocked summation (5705.72173s) started
T02 << 1463201409.73462796 blocked summation (5714.11735s) stopped
T02 >> 1463201409.74384403 Scalapack redistribute (1051.56477s) started
T02 << 1463201410.02742910 Scalapack redistribute (1051.84835s) stopped
T02 << 1463201410.02754498 Distribute overlap matrix (6774.73008s) stopped
T02 >> 1463201410.03186703 Blacs Orbital Layouts (51500.46856s) started
T02 >> 1463201410.04032397 General diagonalize (51225.17137s) started
T02 << 1463201468.75732207 General diagonalize (51283.88836s) stopped
T02 >> 1463201468.75737309 Redistribute coefs (4.54023s) started
T02 << 1463201468.76262999 Redistribute coefs (4.54549s) stopped
T02 >> 1463201468.76268291 Send coefs to domains (262.96340s) started
T02 << 1463201470.18683505 Send coefs to domains (264.38755s) stopped
T02 << 1463201470.18726206 Blacs Orbital Layouts (51560.62395s) stopped
T02 >> 1463201470.18731093 Calculate projections (2547.14770s) started
T02 << 1463201472.98575711 Calculate projections (2549.94615s) stopped
T02 << 1463201472.98596406 LCAO eigensolver (62922.69932s) stopped
T02 >> 1463201474.11694193 Density (13903.65779s) started
T02 >> 1463201474.11695790 Pseudo density (11485.16722s) started
T02 >> 1463201474.12025809 Calculate density matrix (10494.54457s) started
T02 << 1463201488.47566104 Calculate density matrix (10508.89997s) stopped
T02 >> 1463201488.47572994 Construct density (975.81067s) started
T02 << 1463201489.80190301 Construct density (977.13684s) stopped
T02 >> 1463201489.81599402 Symmetrize density (0.06040s) started
T02 << 1463201489.81606293 Symmetrize density (0.06047s) stopped
T02 << 1463201489.81792903 Pseudo density (11500.86819s) stopped
T02 >> 1463201489.81799603 Atomic density matrices (2117.06430s) started
T02 << 1463201492.64800096 Atomic density matrices (2119.89431s) stopped
T02 >> 1463201492.64805794 Multipole moments (10.71803s) started
T02 << 1463201492.66609192 Multipole moments (10.73606s) stopped
T02 >> 1463201492.66611910 Normalize (4.67993s) started
T02 << 1463201492.67187595 Normalize (4.68569s) stopped
T02 >> 1463201492.67196202 Mix (285.96435s) started
T02 << 1463201493.04987597 Mix (286.34227s) stopped
T02 << 1463201493.04995298 Density (13922.59080s) stopped
T02 >> 1463201493.04998899 Hamiltonian (40136.19437s) started
T02 >> 1463201493.05000710 vbar (17.83562s) started
T02 << 1463201493.07855105 vbar (17.86416s) stopped
T02 >> 1463201493.07868004 XC 3D grid (20328.01801s) started
T02 >> 1463201493.54700089 van der Waals (19669.78393s) started
T02 >> 1463201493.65009093 semilocal (3953.85134s) started
T02 << 1463201499.12434602 semilocal (3959.32559s) stopped
T02 >> 1463201499.19290400 redistribute (2007.80864s) started
T02 << 1463201500.09626293 redistribute (2008.71200s) stopped
T02 >> 1463201500.09645200 libvdwxc nonlocal (13578.77299s) started
T02 << 1463201518.60687590 libvdwxc nonlocal (13597.28341s) stopped
T02 >> 1463201518.60695195 redistribute (2008.71204s) started
T02 << 1463201520.18631792 redistribute (2010.29141s) stopped
T02 << 1463201520.18767405 van der Waals (19696.42460s) stopped
T02 << 1463201520.60405397 XC 3D grid (20355.54339s) stopped
T02 >> 1463201520.60411811 Poisson (3536.60583s) started
T02 << 1463201525.08175802 Poisson (3541.08347s) stopped
T02 >> 1463201525.08192897 Hartree integrate/restrict (279.90893s) started
T02 << 1463201525.12266588 Hartree integrate/restrict (279.94967s) stopped
T02 >> 1463201525.12274694 Hartree integrate/restrict (279.94972s) started
T02 << 1463201525.50673008 Hartree integrate/restrict (280.33371s) stopped
T02 >> 1463201525.50682712 Atomic (8320.69790s) started
T02 >> 1463201525.51053095 XC Correction (0.02762s) started
T02 << 1463201525.51055908 XC Correction (0.02765s) stopped
T02 << 1463201539.60197902 Atomic (8334.79305s) stopped
T02 >> 1463201539.60213995 Communicate (7652.90498s) started
T02 << 1463201555.13314009 Communicate (7668.43598s) stopped
T02 << 1463201555.13318396 Hamiltonian (40198.27757s) stopped
T02 >> 1463201555.13321090 LCAO eigensolver (62922.69934s) started
T02 >> 1463201555.13322496 Potential matrix (1302.74226s) started
T02 << 1463201556.56205201 Potential matrix (1304.17109s) stopped
T02 >> 1463201556.56213903 DistributedAtomicCorrection (730.21165s) started
T02 << 1463201557.40477109 DistributedAtomicCorrection (731.05428s) stopped
T02 >> 1463201557.40491891 Distribute overlap matrix (6774.73009s) started
T02 >> 1463201557.40494490 blocked summation (5714.11739s) started
T02 << 1463201565.91301203 blocked summation (5722.62546s) stopped
T02 >> 1463201565.92297792 Scalapack redistribute (1051.84842s) started
T02 << 1463201566.21375394 Scalapack redistribute (1052.13920s) stopped
T02 << 1463201566.21387100 Distribute overlap matrix (6783.53904s) stopped
T02 >> 1463201566.21857691 Blacs Orbital Layouts (51560.62397s) started
T02 >> 1463201566.22698498 General diagonalize (51283.88841s) started
T02 << 1463201624.08354402 General diagonalize (51341.74496s) stopped
T02 >> 1463201624.08359599 Redistribute coefs (4.54553s) started
T02 << 1463201624.08891797 Redistribute coefs (4.55085s) stopped
T02 >> 1463201624.08896804 Send coefs to domains (264.38760s) started
T02 << 1463201624.24125600 Send coefs to domains (264.53989s) stopped
T02 << 1463201624.24166989 Blacs Orbital Layouts (51618.64707s) stopped
T02 >> 1463201624.24171710 Calculate projections (2549.94621s) started
T02 << 1463201627.04509497 Calculate projections (2552.74959s) stopped
T02 << 1463201627.04545593 LCAO eigensolver (62994.61159s) stopped
T02 << 1463201628.19164610 SCF-cycle (118218.09432s) stopped
T02 >> 1463201632.66992307 Force calculation (15453.33077s) started
T02 >> 1463201632.66996002 LCAO forces (12440.27085s) started
T02 >> 1463201632.67030501 Initial (0.00402s) started
T02 << 1463201632.67031598 Initial (0.00403s) stopped
T02 >> 1463201632.67785001 Get density matrix (6621.35202s) started
T02 << 1463201641.87241006 Get density matrix (6630.54658s) stopped
T02 >> 1463201641.87246394 Potential (1714.45578s) started
T02 << 1463201651.52210689 Potential (1724.10542s) stopped
T02 >> 1463201651.52218699 Get density matrix (6630.54663s) started
T02 << 1463201679.70638800 Get density matrix (6658.73083s) stopped
T02 >> 1463201679.70646596 Prepare TCI loop (523.55091s) started
T02 >> 1463201679.70700788 Get neighbors (389.40947s) started
T02 << 1463201682.16683888 Get neighbors (391.86930s) stopped
T02 >> 1463201682.16732407 broadcast dH (133.93153s) started
T02 << 1463201683.35903907 broadcast dH (135.12324s) stopped
T02 << 1463201683.35908890 Prepare TCI loop (527.20353s) stopped
T02 >> 1463201683.35910892 Not so complicated loop (1147.90748s) started
T02 << 1463201690.10959506 Not so complicated loop (1154.65797s) stopped
T02 >> 1463201690.26551294 Complicated loop (2405.15202s) started
T02 << 1463201704.41138196 Complicated loop (2419.29789s) stopped
T02 >> 1463201704.42209196 Wait for sum (0.01949s) started
T02 << 1463201704.42218995 Wait for sum (0.01958s) stopped
T02 << 1463201704.42220497 LCAO forces (12512.02310s) stopped
T02 << 1463201720.80127096 Force calculation (15541.46212s) stopped
T02 >> 1463201720.82190704 Initialization (27378.91579s) started
T02 << 1463201720.82210803 Initialization (27378.91599s) stopped
T02 >> 1463201720.82252407 Initialization (27378.91601s) started
T02 << 1463201720.82266498 Initialization (27378.91615s) stopped
T02 >> 1463201720.82279801 Initialization (27378.91617s) started
T02 << 1463201720.82293105 Initialization (27378.91630s) stopped
T02 >> 1463201741.18972301 Initialization (27378.91632s) started
T02 >> 1463201741.27110505 Basic WFS set positions (28.03095s) started
T02 >> 1463201741.27113605 Redistribute (0.06714s) started
T02 << 1463201741.27127910 Redistribute (0.06728s) stopped
T02 << 1463201741.46388292 Basic WFS set positions (28.22373s) stopped
T02 >> 1463201741.46394110 Basis functions set positions (418.16509s) started
T02 << 1463201744.14356089 Basis functions set positions (420.84471s) stopped
T02 >> 1463201744.14912295 TCI: Calculate S, T, P (3952.19265s) started
T02 << 1463201768.91996408 TCI: Calculate S, T, P (3976.96349s) stopped
T02 >> 1463201768.92011499 blocked summation (8362.06359s) started
T02 << 1463201830.52510595 blocked summation (8423.66858s) stopped
T02 >> 1463201830.53492403 Scalapack redistribute (890.98667s) started
T02 << 1463201834.42321301 Scalapack redistribute (894.87496s) stopped
T02 >> 1463201834.42420697 blocked summation (8423.66862s) started
T02 << 1463201835.62871790 blocked summation (8424.87313s) stopped
T02 >> 1463201835.63665605 Scalapack redistribute (894.87500s) started
T02 << 1463201835.92182589 Scalapack redistribute (895.16017s) stopped
T02 >> 1463201835.92448092 Redistribute (0.28250s) started
T02 << 1463201835.92533112 Redistribute (0.28335s) stopped
T02 >> 1463201837.98162699 Redistribute (0.28337s) started
T02 << 1463201837.98228407 Redistribute (0.28403s) stopped
T02 >> 1463201837.99691606 LCAO WFS Initialize (13363.67573s) started
T02 >> 1463201837.99697590 Density initialize from wavefunctions (2572.21119s) started
T02 >> 1463201838.00365996 Calculate density matrix (1764.26734s) started
T02 << 1463201847.90669990 Calculate density matrix (1774.17038s) stopped
T02 >> 1463201847.90675592 Construct density (235.75544s) started
T02 << 1463201849.22947407 Construct density (237.07816s) stopped
T02 >> 1463201849.24346590 Symmetrize density (0.01440s) started
T02 << 1463201849.24352193 Symmetrize density (0.01445s) stopped
T02 << 1463201852.56153893 Density initialize from wavefunctions (2586.77576s) stopped
T02 >> 1463201852.56198406 Hamiltonian (10790.42053s) started
T02 >> 1463201852.56200290 vbar (4.31532s) started
T02 << 1463201852.58150101 vbar (4.33482s) stopped
T02 >> 1463201852.58161807 XC 3D grid (4944.51346s) started
T02 >> 1463201853.12274599 van der Waals (4784.06467s) started
T02 >> 1463201853.23354602 semilocal (971.36093s) started
T02 << 1463201858.66382194 semilocal (976.79121s) stopped
T02 >> 1463201858.73088598 redistribute (475.22930s) started
T02 << 1463201859.63278508 redistribute (476.13120s) stopped
T02 >> 1463201859.63298988 libvdwxc nonlocal (3306.03440s) started
T02 << 1463201878.74585295 libvdwxc nonlocal (3325.14726s) stopped
T02 >> 1463201878.74593496 redistribute (476.13124s) started
T02 << 1463201880.45984602 redistribute (477.84515s) stopped
T02 << 1463201880.46143794 van der Waals (4811.40336s) stopped
T02 << 1463201880.87726998 XC 3D grid (4972.80912s) stopped
T02 >> 1463201880.87732196 Poisson (1771.34183s) started
T02 << 1463201890.62170005 Poisson (1781.08621s) stopped
T02 >> 1463201890.62180090 Hartree integrate/restrict (68.48522s) started
T02 << 1463201890.66223407 Hartree integrate/restrict (68.52565s) stopped
T02 >> 1463201890.66235304 Hartree integrate/restrict (68.52573s) started
T02 << 1463201890.99846601 Hartree integrate/restrict (68.86184s) stopped
T02 >> 1463201890.99856496 Atomic (2103.06263s) started
T02 >> 1463201891.01298809 XC Correction (0.00706s) started
T02 << 1463201891.01301289 XC Correction (0.00708s) stopped
T02 << 1463201904.71191907 Atomic (2116.77599s) stopped
T02 >> 1463201904.71218491 Communicate (1898.60855s) started
T02 << 1463201919.94299102 Communicate (1913.83936s) stopped
T02 << 1463201919.94302511 Hamiltonian (10857.80157s) stopped
T02 << 1463201919.94303989 LCAO WFS Initialize (13445.62186s) stopped
T02 << 1463201919.95627093 Initialization (27557.68286s) stopped
T02 >> 1463201919.98641706 SCF-cycle (118218.09434s) started
T02 >> 1463201919.98649907 LCAO eigensolver (62994.61161s) started
T02 >> 1463201919.98651409 Potential matrix (1304.17114s) started
T02 << 1463201921.41763091 Potential matrix (1305.60226s) stopped
T02 >> 1463201921.41772294 DistributedAtomicCorrection (731.05432s) started
T02 << 1463201922.27195001 DistributedAtomicCorrection (731.90855s) stopped
T02 >> 1463201922.27209592 Distribute overlap matrix (6783.53906s) started
T02 >> 1463201922.27212095 blocked summation (5722.62550s) started
T02 << 1463201930.32127690 blocked summation (5730.67465s) stopped
T02 >> 1463201930.33092904 Scalapack redistribute (1052.13926s) started
T02 << 1463201930.62775993 Scalapack redistribute (1052.43609s) stopped
T02 << 1463201930.62785292 Distribute overlap matrix (6791.89481s) stopped
T02 >> 1463201930.63188696 Blacs Orbital Layouts (51618.64709s) started
T02 >> 1463201930.63956904 General diagonalize (51341.74500s) started
T02 << 1463201987.19536591 General diagonalize (51398.30080s) stopped
T02 >> 1463201987.19541001 Redistribute coefs (4.55089s) started
T02 << 1463201987.20035195 Redistribute coefs (4.55583s) stopped
T02 >> 1463201987.20039105 Send coefs to domains (264.53993s) started
T02 << 1463201987.33452511 Send coefs to domains (264.67407s) stopped
T02 << 1463201987.33478308 Blacs Orbital Layouts (51675.34998s) stopped
T02 >> 1463201987.33481193 Calculate projections (2552.74964s) started
T02 << 1463201990.14057398 Calculate projections (2555.55540s) stopped
T02 << 1463201990.14099789 LCAO eigensolver (63064.76611s) stopped
T02 >> 1463201991.27741504 Density (13922.59082s) started
T02 >> 1463201991.27742910 Pseudo density (11500.86824s) started
T02 >> 1463201991.28019094 Calculate density matrix (10508.90002s) started
T02 << 1463202006.67276502 Calculate density matrix (10524.29259s) stopped
T02 >> 1463202006.67282796 Construct density (977.13691s) started
T02 << 1463202007.99473190 Construct density (978.45881s) stopped
T02 >> 1463202008.00862098 Symmetrize density (0.06049s) started
T02 << 1463202008.00868011 Symmetrize density (0.06054s) stopped
T02 << 1463202008.01070499 Pseudo density (11517.60152s) stopped
T02 >> 1463202008.01076198 Atomic density matrices (2119.89434s) started
T02 << 1463202010.91498399 Atomic density matrices (2122.79856s) stopped
T02 >> 1463202010.91503692 Multipole moments (10.73608s) started
T02 << 1463202010.93314004 Multipole moments (10.75419s) stopped
T02 >> 1463202010.93316507 Normalize (4.68575s) started
T02 << 1463202010.93905401 Normalize (4.69164s) stopped
T02 >> 1463202010.93913603 Mix (286.34234s) started
T02 << 1463202011.30020595 Mix (286.70341s) stopped
T02 << 1463202011.30026197 Density (13942.61367s) stopped
T02 >> 1463202011.30029011 Hamiltonian (40198.27758s) started
T02 >> 1463202011.30030394 vbar (17.86423s) started
T02 << 1463202011.31829190 vbar (17.88222s) stopped
T02 >> 1463202011.31836200 XC 3D grid (20355.54344s) started
T02 >> 1463202011.80358911 van der Waals (19696.42465s) started
T02 >> 1463202011.90964890 semilocal (3959.32564s) started
T02 << 1463202017.36790800 semilocal (3964.78390s) stopped
T02 >> 1463202017.43762112 redistribute (2010.29146s) started
T02 << 1463202018.34325290 redistribute (2011.19709s) stopped
T02 >> 1463202018.34340501 libvdwxc nonlocal (13597.28347s) started
T02 << 1463202036.66585302 libvdwxc nonlocal (13615.60591s) stopped
T02 >> 1463202036.66592503 redistribute (2011.19712s) started
T02 << 1463202038.75798297 redistribute (2013.28918s) stopped
T02 << 1463202038.76032400 van der Waals (19723.38139s) stopped
T02 << 1463202039.17667699 XC 3D grid (20383.40175s) stopped
T02 >> 1463202039.17671895 Poisson (3541.08362s) started
T02 << 1463202043.58646011 Poisson (3545.49336s) stopped
T02 >> 1463202043.58654809 Hartree integrate/restrict (280.33375s) started
T02 << 1463202043.62179804 Hartree integrate/restrict (280.36900s) stopped
T02 >> 1463202043.62186098 Hartree integrate/restrict (280.36904s) started
T02 << 1463202044.08348894 Hartree integrate/restrict (280.83067s) stopped
T02 >> 1463202044.08359003 Atomic (8334.79309s) started
T02 >> 1463202044.08743906 XC Correction (0.02767s) started
T02 << 1463202044.08747101 XC Correction (0.02770s) stopped
T02 << 1463202057.82196593 Atomic (8348.53146s) stopped
T02 >> 1463202057.82213998 Communicate (7668.43601s) started
T02 << 1463202073.10810399 Communicate (7683.72198s) stopped
T02 << 1463202073.10814810 Hamiltonian (40260.08544s) stopped
T02 >> 1463202073.10817504 LCAO eigensolver (63064.76613s) started
T02 >> 1463202073.10818911 Potential matrix (1305.60231s) started
T02 << 1463202074.53194690 Potential matrix (1307.02607s) stopped
T02 >> 1463202074.53203607 DistributedAtomicCorrection (731.90859s) started
T02 << 1463202075.38847208 DistributedAtomicCorrection (732.76503s) stopped
T02 >> 1463202075.38862395 Distribute overlap matrix (6791.89483s) started
T02 >> 1463202075.38865399 blocked summation (5730.67469s) started
T02 << 1463202083.42493606 blocked summation (5738.71097s) stopped
T02 >> 1463202083.43502688 Scalapack redistribute (1052.43614s) started
T02 << 1463202083.72815394 Scalapack redistribute (1052.72927s) stopped
T02 << 1463202083.72825098 Distribute overlap matrix (6800.23445s) stopped
T02 >> 1463202083.73244691 Blacs Orbital Layouts (51675.35000s) started
T02 >> 1463202083.74031210 General diagonalize (51398.30084s) started
T02 << 1463202141.64208007 General diagonalize (51456.20261s) stopped
T02 >> 1463202141.64213204 Redistribute coefs (4.55586s) started
T02 << 1463202141.64722705 Redistribute coefs (4.56096s) stopped
T02 >> 1463202141.64727497 Send coefs to domains (264.67410s) started
T02 << 1463202142.24873400 Send coefs to domains (265.27556s) stopped
T02 << 1463202142.24899006 Blacs Orbital Layouts (51733.86655s) stopped
T02 >> 1463202142.24903297 Calculate projections (2555.55546s) started
T02 << 1463202145.05408502 Calculate projections (2558.36051s) stopped
T02 << 1463202145.05449700 LCAO eigensolver (63136.71245s) stopped
T02 >> 1463202146.19230199 Density (13942.61368s) started
T02 >> 1463202146.19231892 Pseudo density (11517.60157s) started
T02 >> 1463202146.19495702 Calculate density matrix (10524.29264s) started
T02 << 1463202160.53228807 Calculate density matrix (10538.62997s) stopped
T02 >> 1463202160.53234792 Construct density (978.45886s) started
T02 << 1463202161.85406899 Construct density (979.78058s) stopped
T02 >> 1463202161.86816406 Symmetrize density (0.06056s) started
T02 << 1463202161.86821795 Symmetrize density (0.06062s) stopped
T02 << 1463202161.87027097 Pseudo density (11533.27952s) stopped
T02 >> 1463202161.87033010 Atomic density matrices (2122.79859s) started
T02 << 1463202164.73725390 Atomic density matrices (2125.66551s) stopped
T02 >> 1463202164.73730612 Multipole moments (10.75420s) started
T02 << 1463202164.75532794 Multipole moments (10.77222s) stopped
T02 >> 1463202164.75535202 Normalize (4.69170s) started
T02 << 1463202164.76129389 Normalize (4.69765s) stopped
T02 >> 1463202164.76135111 Mix (286.70347s) started
T02 << 1463202165.15043807 Mix (287.09256s) stopped
T02 << 1463202165.15053892 Density (13961.57192s) stopped
T02 >> 1463202165.15058088 Hamiltonian (40260.08545s) started
T02 >> 1463202165.15059805 vbar (17.88225s) started
T02 << 1463202165.17434812 vbar (17.90600s) stopped
T02 >> 1463202165.17450404 XC 3D grid (20383.40179s) started
T02 >> 1463202165.62900591 van der Waals (19723.38146s) started
T02 >> 1463202165.73467898 semilocal (3964.78395s) started
T02 << 1463202171.23868394 semilocal (3970.28796s) stopped
T02 >> 1463202171.30812597 redistribute (2013.28927s) started
T02 << 1463202172.20368195 redistribute (2014.18483s) stopped
T02 >> 1463202172.20381808 libvdwxc nonlocal (13615.60596s) started
T02 << 1463202190.69693589 libvdwxc nonlocal (13634.09908s) stopped
T02 >> 1463202190.69699311 redistribute (2014.18486s) started
T02 << 1463202192.54473710 redistribute (2016.03260s) stopped
T02 << 1463202192.54668403 van der Waals (19750.29914s) stopped
T02 << 1463202192.96102309 XC 3D grid (20411.18831s) stopped
T02 >> 1463202192.96106601 Poisson (3545.49343s) started
T02 << 1463202197.38070798 Poisson (3549.91307s) stopped
T02 >> 1463202197.38083410 Hartree integrate/restrict (280.83071s) started
T02 << 1463202197.41662693 Hartree integrate/restrict (280.86651s) stopped
T02 >> 1463202197.41669703 Hartree integrate/restrict (280.86655s) started
T02 << 1463202197.75690699 Hartree integrate/restrict (281.20676s) stopped
T02 >> 1463202197.75704503 Atomic (8348.53149s) started
T02 >> 1463202197.76015496 XC Correction (0.02771s) started
T02 << 1463202197.76017308 XC Correction (0.02773s) stopped
T02 << 1463202211.45116305 Atomic (8362.22561s) stopped
T02 >> 1463202211.45129299 Communicate (7683.72201s) started
T02 << 1463202226.87555790 Communicate (7699.14627s) stopped
T02 << 1463202226.87559199 Hamiltonian (40321.81046s) stopped
T02 >> 1463202226.87561607 LCAO eigensolver (63136.71247s) started
T02 >> 1463202226.87563205 Potential matrix (1307.02612s) started
T02 << 1463202228.30575991 Potential matrix (1308.45625s) stopped
T02 >> 1463202228.30583000 DistributedAtomicCorrection (732.76507s) started
T02 << 1463202229.14010096 DistributedAtomicCorrection (733.59934s) stopped
T02 >> 1463202229.14021111 Distribute overlap matrix (6800.23447s) started
T02 >> 1463202229.14023399 blocked summation (5738.71101s) started
T02 << 1463202237.15261793 blocked summation (5746.72339s) stopped
T02 >> 1463202237.16284895 Scalapack redistribute (1052.72933s) started
T02 << 1463202237.44634008 Scalapack redistribute (1053.01282s) stopped
T02 << 1463202237.44643688 Distribute overlap matrix (6808.54069s) stopped
T02 >> 1463202237.45120502 Blacs Orbital Layouts (51733.86657s) started
T02 >> 1463202237.45912409 General diagonalize (51456.20265s) started
T02 << 1463202292.50524211 General diagonalize (51511.24877s) stopped
T02 >> 1463202292.50529408 Redistribute coefs (4.56100s) started
T02 << 1463202292.51073503 Redistribute coefs (4.56644s) stopped
T02 >> 1463202292.51078391 Send coefs to domains (265.27560s) started
T02 << 1463202293.23065495 Send coefs to domains (265.99547s) stopped
T02 << 1463202293.23092699 Blacs Orbital Layouts (51789.64629s) stopped
T02 >> 1463202293.23097301 Calculate projections (2558.36056s) started
T02 << 1463202296.02435088 Calculate projections (2561.15393s) stopped
T02 << 1463202296.02481103 LCAO eigensolver (63205.86166s) stopped
T02 >> 1463202297.17641711 Density (13961.57194s) started
T02 >> 1463202297.17643404 Pseudo density (11533.27957s) started
T02 >> 1463202297.17921591 Calculate density matrix (10538.63001s) started
T02 << 1463202311.52308202 Calculate density matrix (10552.97387s) stopped
T02 >> 1463202311.52315688 Construct density (979.78063s) started
T02 << 1463202312.84914207 Construct density (981.10662s) stopped
T02 >> 1463202312.86590409 Symmetrize density (0.06063s) started
T02 << 1463202312.86597204 Symmetrize density (0.06070s) stopped
T02 << 1463202312.86807299 Pseudo density (11548.97120s) stopped
T02 >> 1463202312.86813998 Atomic density matrices (2125.66553s) started
T02 << 1463202315.76623511 Atomic density matrices (2128.56363s) stopped
T02 >> 1463202315.76629305 Multipole moments (10.77224s) started
T02 << 1463202315.78421807 Multipole moments (10.79017s) stopped
T02 >> 1463202315.78424406 Normalize (4.69768s) started
T02 << 1463202315.79069090 Normalize (4.70413s) stopped
T02 >> 1463202315.79074311 Mix (287.09265s) started
T02 << 1463202316.17849207 Mix (287.48040s) stopped
T02 << 1463202316.17858005 Density (13980.57410s) stopped
T02 >> 1463202316.17861509 Hamiltonian (40321.81048s) started
T02 >> 1463202316.17863107 vbar (17.90609s) started
T02 << 1463202316.20470595 vbar (17.93216s) stopped
T02 >> 1463202316.20478511 XC 3D grid (20411.18834s) started
T02 >> 1463202316.68847394 van der Waals (19750.29920s) started
T02 >> 1463202316.79886889 semilocal (3970.28804s) started
T02 << 1463202322.16263795 semilocal (3975.65181s) stopped
T02 >> 1463202322.23037004 redistribute (2016.03268s) started
T02 << 1463202323.23759389 redistribute (2017.03990s) stopped
T02 >> 1463202323.23779511 libvdwxc nonlocal (13634.09912s) started
T02 << 1463202342.22956800 libvdwxc nonlocal (13653.09090s) stopped
T02 >> 1463202342.22965407 redistribute (2017.03994s) started
T02 << 1463202343.87992311 redistribute (2018.69021s) stopped
T02 << 1463202343.88211203 van der Waals (19777.49284s) stopped
T02 << 1463202344.29232001 XC 3D grid (20439.27587s) stopped
T02 >> 1463202344.29237509 Poisson (3549.91318s) started
T02 << 1463202348.74248910 Poisson (3554.36329s) stopped
T02 >> 1463202348.74261594 Hartree integrate/restrict (281.20683s) started
T02 << 1463202348.78844595 Hartree integrate/restrict (281.25266s) stopped
T02 >> 1463202348.78854489 Hartree integrate/restrict (281.25273s) started
T02 << 1463202349.11503911 Hartree integrate/restrict (281.57922s) stopped
T02 >> 1463202349.11512804 Atomic (8362.22563s) started
T02 >> 1463202349.11871004 XC Correction (0.02774s) started
T02 << 1463202349.11874008 XC Correction (0.02777s) stopped
T02 << 1463202362.75456905 Atomic (8375.86507s) stopped
T02 >> 1463202362.75472903 Communicate (7699.14629s) started
T02 << 1463202378.27629209 Communicate (7714.66786s) stopped
T02 << 1463202378.27633595 Hamiltonian (40383.90820s) stopped
T02 >> 1463202378.27636409 LCAO eigensolver (63205.86168s) started
T02 >> 1463202378.27637792 Potential matrix (1308.45629s) started
T02 << 1463202379.71136594 Potential matrix (1309.89128s) stopped
T02 >> 1463202379.71145511 DistributedAtomicCorrection (733.59938s) started
T02 << 1463202380.57726693 DistributedAtomicCorrection (734.46519s) stopped
T02 >> 1463202380.57741904 Distribute overlap matrix (6808.54070s) started
T02 >> 1463202380.57744503 blocked summation (5746.72343s) started
T02 << 1463202388.67453909 blocked summation (5754.82052s) stopped
T02 >> 1463202388.68419790 Scalapack redistribute (1053.01288s) started
T02 << 1463202388.96359396 Scalapack redistribute (1053.29227s) stopped
T02 << 1463202388.96371603 Distribute overlap matrix (6816.92700s) stopped
T02 >> 1463202388.96811199 Blacs Orbital Layouts (51789.64631s) started
T02 >> 1463202388.97606897 General diagonalize (51511.24881s) started
T02 << 1463202445.40070105 General diagonalize (51567.67344s) stopped
T02 >> 1463202445.40075493 Redistribute coefs (4.56648s) started
T02 << 1463202445.40586996 Redistribute coefs (4.57159s) stopped
T02 >> 1463202445.40592003 Send coefs to domains (265.99553s) started
T02 << 1463202445.52483201 Send coefs to domains (266.11444s) stopped
T02 << 1463202445.52512097 Blacs Orbital Layouts (51846.20332s) stopped
T02 >> 1463202445.52517390 Calculate projections (2561.15400s) started
T02 << 1463202448.31771111 Calculate projections (2563.94653s) stopped
T02 << 1463202448.31805301 LCAO eigensolver (63275.90337s) stopped
T02 >> 1463202449.46898794 Density (13980.57411s) started
T02 >> 1463202449.46900511 Pseudo density (11548.97126s) started
T02 >> 1463202449.47171211 Calculate density matrix (10552.97392s) started
T02 << 1463202464.00090909 Calculate density matrix (10567.50312s) stopped
T02 >> 1463202464.00098801 Construct density (981.10668s) started
T02 << 1463202465.32625699 Construct density (982.43195s) stopped
T02 >> 1463202465.34323692 Symmetrize density (0.06072s) started
T02 << 1463202465.34330606 Symmetrize density (0.06079s) stopped
T02 << 1463202465.34540510 Pseudo density (11564.84766s) stopped
T02 >> 1463202465.34547091 Atomic density matrices (2128.56366s) started
T02 << 1463202468.20513010 Atomic density matrices (2131.42332s) stopped
T02 >> 1463202468.20518804 Multipole moments (10.79018s) started
T02 << 1463202468.22324800 Multipole moments (10.80824s) stopped
T02 >> 1463202468.22327399 Normalize (4.70417s) started
T02 << 1463202468.22978306 Normalize (4.71068s) stopped
T02 >> 1463202468.22983694 Mix (287.48049s) started
T02 << 1463202468.65202689 Mix (287.90268s) stopped
T02 << 1463202468.65208101 Density (13999.75721s) stopped
T02 >> 1463202468.65211010 Hamiltonian (40383.90821s) started
T02 >> 1463202468.65212488 vbar (17.93221s) started
T02 << 1463202468.68017411 vbar (17.96026s) stopped
T02 >> 1463202468.68036294 XC 3D grid (20439.27592s) started
T02 >> 1463202469.13773108 van der Waals (19777.49293s) started
T02 >> 1463202469.24893188 semilocal (3975.65191s) started
T02 << 1463202474.65826988 semilocal (3981.06124s) stopped
T02 >> 1463202474.72739410 redistribute (2018.69031s) started
T02 << 1463202475.71068692 redistribute (2019.67360s) stopped
T02 >> 1463202475.71089101 libvdwxc nonlocal (13653.09096s) started
T02 << 1463202494.76346898 libvdwxc nonlocal (13672.14354s) stopped
T02 >> 1463202494.76352406 redistribute (2019.67364s) started
T02 << 1463202496.37781906 redistribute (2021.28794s) stopped
T02 << 1463202496.37959599 van der Waals (19804.73480s) stopped
T02 << 1463202496.79436994 XC 3D grid (20467.38992s) stopped
T02 >> 1463202496.79442406 Poisson (3554.36340s) started
T02 << 1463202501.20853710 Poisson (3558.77751s) stopped
T02 >> 1463202501.20860910 Hartree integrate/restrict (281.57926s) started
T02 << 1463202501.26094103 Hartree integrate/restrict (281.63159s) stopped
T02 >> 1463202501.26101899 Hartree integrate/restrict (281.63165s) started
T02 << 1463202501.59802794 Hartree integrate/restrict (281.96865s) stopped
T02 >> 1463202501.59811997 Atomic (8375.86510s) started
T02 >> 1463202501.60177493 XC Correction (0.02779s) started
T02 << 1463202501.60180593 XC Correction (0.02782s) stopped
T02 << 1463202514.89979911 Atomic (8389.16677s) stopped
T02 >> 1463202514.89995408 Communicate (7714.66789s) started
T02 << 1463202530.04082394 Communicate (7729.80876s) stopped
T02 << 1463202530.04086399 Hamiltonian (40445.29697s) stopped
T02 >> 1463202530.04089093 LCAO eigensolver (63275.90339s) started
T02 >> 1463202530.04090500 Potential matrix (1309.89133s) started
T02 << 1463202531.47565699 Potential matrix (1311.32608s) stopped
T02 >> 1463202531.47574401 DistributedAtomicCorrection (734.46524s) started
T02 << 1463202532.34006000 DistributedAtomicCorrection (735.32955s) stopped
T02 >> 1463202532.34021211 Distribute overlap matrix (6816.92702s) started
T02 >> 1463202532.34023809 blocked summation (5754.82056s) started
T02 << 1463202540.36883092 blocked summation (5762.84916s) stopped
T02 >> 1463202540.37818909 Scalapack redistribute (1053.29235s) started
T02 << 1463202540.65807390 Scalapack redistribute (1053.57223s) stopped
T02 << 1463202540.65817690 Distribute overlap matrix (6825.24498s) stopped
T02 >> 1463202540.66245890 Blacs Orbital Layouts (51846.20334s) started
T02 >> 1463202540.67020893 General diagonalize (51567.67348s) started
T02 << 1463202597.61886191 General diagonalize (51624.62214s) stopped
T02 >> 1463202597.61891603 Redistribute coefs (4.57163s) started
T02 << 1463202597.62382293 Redistribute coefs (4.57654s) stopped
T02 >> 1463202597.62386894 Send coefs to domains (266.11449s) started
T02 << 1463202598.02667904 Send coefs to domains (266.51730s) stopped
T02 << 1463202598.02698803 Blacs Orbital Layouts (51903.56787s) stopped
T02 >> 1463202598.02702689 Calculate projections (2563.94660s) started
T02 << 1463202600.83435297 Calculate projections (2566.75392s) stopped
T02 << 1463202600.83472300 LCAO eigensolver (63346.69722s) stopped
T02 << 1463202601.97092295 SCF-cycle (118900.07885s) stopped
T02 >> 1463202606.45523810 Force calculation (15541.46215s) started
T02 >> 1463202606.45527196 LCAO forces (12512.02311s) started
T02 >> 1463202606.45560694 Initial (0.00405s) started
T02 << 1463202606.45561790 Initial (0.00406s) stopped
T02 >> 1463202606.46307111 Get density matrix (6658.73087s) started
T02 << 1463202615.64847302 Get density matrix (6667.91628s) stopped
T02 >> 1463202615.64853597 Potential (1724.10547s) started
T02 << 1463202625.18440795 Potential (1733.64135s) stopped
T02 >> 1463202625.18446398 Get density matrix (6667.91633s) started
T02 << 1463202653.27322602 Get density matrix (6696.00509s) stopped
T02 >> 1463202653.27330804 Prepare TCI loop (527.20354s) started
T02 >> 1463202653.27382803 Get neighbors (391.86935s) started
T02 << 1463202655.41673994 Get neighbors (394.01226s) stopped
T02 >> 1463202655.41721201 broadcast dH (135.12327s) started
T02 << 1463202656.85541701 broadcast dH (136.56148s) stopped
T02 << 1463202656.85545993 Prepare TCI loop (530.78570s) stopped
T02 >> 1463202656.85547996 Not so complicated loop (1154.65801s) started
T02 << 1463202663.20370698 Not so complicated loop (1161.00624s) stopped
T02 >> 1463202663.32838988 Complicated loop (2419.29794s) started
T02 << 1463202676.88674092 Complicated loop (2432.85629s) stopped
T02 >> 1463202676.89808106 Wait for sum (0.01960s) started
T02 << 1463202676.89816999 Wait for sum (0.01969s) stopped
T02 << 1463202676.89818501 LCAO forces (12582.46602s) stopped
T02 << 1463202694.39970207 Force calculation (15629.40662s) stopped
T02 >> 1463202694.41881895 Initialization (27557.68289s) started
T02 << 1463202694.41900802 Initialization (27557.68307s) stopped
T02 >> 1463202694.41926289 Initialization (27557.68309s) started
T02 << 1463202694.41939998 Initialization (27557.68323s) stopped
T02 >> 1463202694.41953206 Initialization (27557.68324s) started
T02 << 1463202694.41967511 Initialization (27557.68339s) stopped
T02 >> 1463202714.75236797 Initialization (27557.68340s) started
T02 >> 1463202714.82634711 Basic WFS set positions (28.22376s) started
T02 >> 1463202714.82637310 Redistribute (0.06730s) started
T02 << 1463202714.82650805 Redistribute (0.06743s) stopped
T02 << 1463202715.01982999 Basic WFS set positions (28.41724s) stopped
T02 >> 1463202715.01988792 Basis functions set positions (420.84474s) started
T02 << 1463202717.53345394 Basis functions set positions (423.35831s) stopped
T02 >> 1463202717.53794098 TCI: Calculate S, T, P (3976.96353s) started
T02 << 1463202742.25866389 TCI: Calculate S, T, P (4001.68426s) stopped
T02 >> 1463202742.25878096 blocked summation (8424.87317s) started
T02 << 1463202803.32381010 blocked summation (8485.93820s) stopped
T02 >> 1463202803.33271503 Scalapack redistribute (895.16023s) started
T02 << 1463202805.61295390 Scalapack redistribute (897.44047s) stopped
T02 >> 1463202805.61403894 blocked summation (8485.93824s) started
T02 << 1463202806.55278802 blocked summation (8486.87698s) stopped
T02 >> 1463202806.56220007 Scalapack redistribute (897.44053s) started
T02 << 1463202806.91079712 Scalapack redistribute (897.78912s) stopped
T02 >> 1463202806.91302299 Redistribute (0.28404s) started
T02 << 1463202806.91382599 Redistribute (0.28485s) stopped
T02 >> 1463202808.87098789 Redistribute (0.28486s) started
T02 << 1463202808.87163305 Redistribute (0.28551s) stopped
T02 >> 1463202808.88551998 LCAO WFS Initialize (13445.62187s) started
T02 >> 1463202808.88558197 Density initialize from wavefunctions (2586.77580s) started
T02 >> 1463202808.89261293 Calculate density matrix (1774.17043s) started
T02 << 1463202818.78378510 Calculate density matrix (1784.06160s) stopped
T02 >> 1463202818.78383708 Construct density (237.07820s) started
T02 << 1463202820.10984111 Construct density (238.40421s) stopped
T02 >> 1463202820.12411594 Symmetrize density (0.01447s) started
T02 << 1463202820.12417102 Symmetrize density (0.01452s) stopped
T02 << 1463202823.52727890 Density initialize from wavefunctions (2601.41750s) stopped
T02 >> 1463202823.52768707 Hamiltonian (10857.80159s) started
T02 >> 1463202823.52770710 vbar (4.33488s) started
T02 << 1463202823.54948497 vbar (4.35666s) stopped
T02 >> 1463202823.54957795 XC 3D grid (4972.80916s) started
T02 >> 1463202824.02040601 van der Waals (4811.40347s) started
T02 >> 1463202824.12503195 semilocal (976.79133s) started
T02 << 1463202829.60850191 semilocal (982.27480s) stopped
T02 >> 1463202829.67797494 redistribute (477.84524s) started
T02 << 1463202830.57406306 redistribute (478.74133s) stopped
T02 >> 1463202830.57419610 libvdwxc nonlocal (3325.14732s) started
T02 << 1463202849.16461992 libvdwxc nonlocal (3343.73774s) stopped
T02 >> 1463202849.16467190 redistribute (478.74136s) started
T02 << 1463202851.02019310 redistribute (480.59688s) stopped
T02 << 1463202851.02135706 van der Waals (4838.40442s) stopped
T02 << 1463202851.45354795 XC 3D grid (5000.71313s) stopped
T02 >> 1463202851.45360994 Poisson (1781.08629s) started
T02 << 1463202861.13963795 Poisson (1790.77232s) stopped
T02 >> 1463202861.13971710 Hartree integrate/restrict (68.86189s) started
T02 << 1463202861.17942190 Hartree integrate/restrict (68.90160s) stopped
T02 >> 1463202861.17954803 Hartree integrate/restrict (68.90170s) started
T02 << 1463202861.52193093 Hartree integrate/restrict (69.24408s) stopped
T02 >> 1463202861.52201605 Atomic (2116.77601s) started
T02 >> 1463202861.52607393 XC Correction (0.00709s) started
T02 << 1463202861.52610207 XC Correction (0.00712s) stopped
T02 << 1463202875.26146507 Atomic (2130.51546s) stopped
T02 >> 1463202875.26166797 Communicate (1913.83938s) started
T02 << 1463202891.63846898 Communicate (1930.21618s) stopped
T02 << 1463202891.63850689 Hamiltonian (10925.91241s) stopped
T02 << 1463202891.63852096 LCAO WFS Initialize (13528.37487s) stopped
T02 << 1463202891.65117311 Initialization (27734.58221s) stopped
T02 >> 1463202891.67918897 SCF-cycle (118900.07887s) started
T02 >> 1463202891.67924809 LCAO eigensolver (63346.69724s) started
T02 >> 1463202891.67926192 Potential matrix (1311.32613s) started
T02 << 1463202893.10618806 Potential matrix (1312.75306s) stopped
T02 >> 1463202893.10627103 DistributedAtomicCorrection (735.32960s) started
T02 << 1463202893.93902993 DistributedAtomicCorrection (736.16235s) stopped
T02 >> 1463202893.93914390 Distribute overlap matrix (6825.24500s) started
T02 >> 1463202893.93916702 blocked summation (5762.84919s) started
T02 << 1463202902.17903304 blocked summation (5771.08906s) stopped
T02 >> 1463202902.18792105 Scalapack redistribute (1053.57229s) started
T02 << 1463202902.47880697 Scalapack redistribute (1053.86318s) stopped
T02 << 1463202902.47887707 Distribute overlap matrix (6833.78473s) stopped
T02 >> 1463202902.48316693 Blacs Orbital Layouts (51903.56788s) started
T02 >> 1463202902.49092698 General diagonalize (51624.62218s) started
T02 << 1463202956.28928089 General diagonalize (51678.42053s) stopped
T02 >> 1463202956.28932309 Redistribute coefs (4.57657s) started
T02 << 1463202956.29399705 Redistribute coefs (4.58125s) stopped
T02 >> 1463202956.29403591 Send coefs to domains (266.51736s) started
T02 << 1463202956.69412398 Send coefs to domains (266.91745s) stopped
T02 << 1463202956.69438791 Blacs Orbital Layouts (51957.77910s) stopped
T02 >> 1463202956.69442391 Calculate projections (2566.75397s) started
T02 << 1463202959.49177694 Calculate projections (2569.55133s) stopped
T02 << 1463202959.49196696 LCAO eigensolver (63414.50996s) stopped
T02 >> 1463202960.63754702 Density (13999.75722s) started
T02 >> 1463202960.63756204 Pseudo density (11564.84771s) started
T02 >> 1463202960.63977003 Calculate density matrix (10567.50317s) started
T02 << 1463202975.96076012 Calculate density matrix (10582.82416s) stopped
T02 >> 1463202975.96086597 Construct density (982.43201s) started
T02 << 1463202977.28007293 Construct density (983.75122s) stopped
T02 >> 1463202977.29407811 Symmetrize density (0.06081s) started
T02 << 1463202977.29413390 Symmetrize density (0.06086s) stopped
T02 << 1463202977.29598999 Pseudo density (11581.50614s) stopped
T02 >> 1463202977.29604506 Atomic density matrices (2131.42335s) started
T02 << 1463202980.23408890 Atomic density matrices (2134.36139s) stopped
T02 >> 1463202980.23414207 Multipole moments (10.80826s) started
T02 << 1463202980.25191402 Multipole moments (10.82603s) stopped
T02 >> 1463202980.25193810 Normalize (4.71072s) started
T02 << 1463202980.25778890 Normalize (4.71657s) stopped
T02 >> 1463202980.25783801 Mix (287.90273s) started
T02 << 1463202980.58286405 Mix (288.22776s) stopped
T02 << 1463202980.58290792 Density (14019.70258s) stopped
T02 >> 1463202980.58293295 Hamiltonian (40445.29698s) started
T02 >> 1463202980.58294797 vbar (17.96037s) started
T02 << 1463202980.60706806 vbar (17.98449s) stopped
T02 >> 1463202980.60719109 XC 3D grid (20467.38996s) started
T02 >> 1463202981.08520007 van der Waals (19804.73484s) started
T02 >> 1463202981.18836689 semilocal (3981.06137s) started
T02 << 1463202986.66581798 semilocal (3986.53882s) stopped
T02 >> 1463202986.73472500 redistribute (2021.28800s) started
T02 << 1463202987.65138698 redistribute (2022.20466s) stopped
T02 >> 1463202987.65151596 libvdwxc nonlocal (13672.14357s) started
T02 << 1463203006.13032007 libvdwxc nonlocal (13690.62238s) stopped
T02 >> 1463203006.13037801 redistribute (2022.20469s) started
T02 << 1463203008.10632300 redistribute (2024.18063s) stopped
T02 << 1463203008.10759592 van der Waals (19831.75724s) stopped
T02 << 1463203008.53864002 XC 3D grid (20495.32141s) stopped
T02 >> 1463203008.53868198 Poisson (3558.77756s) started
T02 << 1463203014.38907599 Poisson (3564.62796s) stopped
T02 >> 1463203014.38913393 Hartree integrate/restrict (281.96870s) started
T02 << 1463203014.42630196 Hartree integrate/restrict (282.00586s) stopped
T02 >> 1463203014.42635989 Hartree integrate/restrict (282.00590s) started
T02 << 1463203014.76352692 Hartree integrate/restrict (282.34307s) stopped
T02 >> 1463203014.76363492 Atomic (8389.16680s) started
T02 >> 1463203014.76676106 XC Correction (0.02783s) started
T02 << 1463203014.76677895 XC Correction (0.02785s) stopped
T02 << 1463203028.56241012 Atomic (8402.96557s) stopped
T02 >> 1463203028.56255102 Communicate (7729.80878s) started
T02 << 1463203044.97674990 Communicate (7746.22298s) stopped
T02 << 1463203044.97677493 Hamiltonian (40509.69082s) stopped
T02 >> 1463203044.97679591 LCAO eigensolver (63414.50998s) started
T02 >> 1463203044.97680807 Potential matrix (1312.75310s) started
T02 << 1463203046.39169788 Potential matrix (1314.16799s) stopped
T02 >> 1463203046.39178205 DistributedAtomicCorrection (736.16239s) started
T02 << 1463203047.21195197 DistributedAtomicCorrection (736.98256s) stopped
T02 >> 1463203047.21204495 Distribute overlap matrix (6833.78474s) started
T02 >> 1463203047.21206808 blocked summation (5771.08909s) started
T02 << 1463203055.51816010 blocked summation (5779.39518s) stopped
T02 >> 1463203055.52796197 Scalapack redistribute (1053.86321s) started
T02 << 1463203055.79946804 Scalapack redistribute (1054.13472s) stopped
T02 << 1463203055.79959702 Distribute overlap matrix (6842.37229s) stopped
T02 >> 1463203055.80437112 Blacs Orbital Layouts (51957.77912s) started
T02 >> 1463203055.81218100 General diagonalize (51678.42057s) started
T02 << 1463203110.24775696 General diagonalize (51732.85614s) stopped
T02 >> 1463203110.24780297 Redistribute coefs (4.58128s) started
T02 << 1463203110.25233603 Redistribute coefs (4.58581s) stopped
T02 >> 1463203110.25238299 Send coefs to domains (266.91751s) started
T02 << 1463203110.48337412 Send coefs to domains (267.14851s) stopped
T02 << 1463203110.48356390 Blacs Orbital Layouts (52012.45832s) stopped
T02 >> 1463203110.48360991 Calculate projections (2569.55138s) started
T02 << 1463203113.27721596 Calculate projections (2572.34499s) stopped
T02 << 1463203113.27740097 LCAO eigensolver (63482.81058s) stopped
T02 >> 1463203114.41355991 Density (14019.70259s) started
T02 >> 1463203114.41357493 Pseudo density (11581.50618s) started
T02 >> 1463203114.41595793 Calculate density matrix (10582.82423s) started
T02 << 1463203128.74406290 Calculate density matrix (10597.15234s) stopped
T02 >> 1463203128.74411297 Construct density (983.75127s) started
T02 << 1463203130.06998706 Construct density (985.07714s) stopped
T02 >> 1463203130.08440495 Symmetrize density (0.06088s) started
T02 << 1463203130.08445907 Symmetrize density (0.06094s) stopped
T02 << 1463203130.08631802 Pseudo density (11597.17893s) stopped
T02 >> 1463203130.08637404 Atomic density matrices (2134.36142s) started
T02 << 1463203132.98457408 Atomic density matrices (2137.25962s) stopped
T02 >> 1463203132.98463011 Multipole moments (10.82605s) started
T02 << 1463203133.00227499 Multipole moments (10.84369s) stopped
T02 >> 1463203133.00229907 Normalize (4.71660s) started
T02 << 1463203133.00809312 Normalize (4.72240s) stopped
T02 >> 1463203133.00814295 Mix (288.22780s) started
T02 << 1463203133.39281797 Mix (288.61247s) stopped
T02 << 1463203133.39286590 Density (14038.68190s) stopped
T02 >> 1463203133.39288998 Hamiltonian (40509.69083s) started
T02 >> 1463203133.39290404 vbar (17.98457s) started
T02 << 1463203133.40956306 vbar (18.00123s) stopped
T02 >> 1463203133.40966606 XC 3D grid (20495.32144s) started
T02 >> 1463203133.96159601 van der Waals (19831.75727s) started
T02 >> 1463203134.06492305 semilocal (3986.53886s) started
T02 << 1463203139.44709992 semilocal (3991.92104s) stopped
T02 >> 1463203139.51973391 redistribute (2024.18067s) started
T02 << 1463203140.51160789 redistribute (2025.17254s) stopped
T02 >> 1463203140.51174092 libvdwxc nonlocal (13690.62242s) started
T02 << 1463203158.90546608 libvdwxc nonlocal (13709.01614s) stopped
T02 >> 1463203158.90552902 redistribute (2025.17257s) started
T02 << 1463203160.87038803 redistribute (2027.13743s) stopped
T02 << 1463203160.87162495 van der Waals (19858.66730s) stopped
T02 << 1463203161.30294609 XC 3D grid (20523.21472s) stopped
T02 >> 1463203161.30298805 Poisson (3564.62800s) started
T02 << 1463203167.12125111 Poisson (3570.44626s) stopped
T02 >> 1463203167.12136006 Hartree integrate/restrict (282.34312s) started
T02 << 1463203167.15844893 Hartree integrate/restrict (282.38020s) stopped
T02 >> 1463203167.15850592 Hartree integrate/restrict (282.38024s) started
T02 << 1463203167.49267197 Hartree integrate/restrict (282.71441s) stopped
T02 >> 1463203167.49275589 Atomic (8402.96560s) started
T02 >> 1463203167.49566102 XC Correction (0.02786s) started
T02 << 1463203167.49568009 XC Correction (0.02788s) stopped
T02 << 1463203181.22623491 Atomic (8416.69908s) stopped
T02 >> 1463203181.22636795 Communicate (7746.22300s) started
T02 << 1463203197.67605901 Communicate (7762.67269s) stopped
T02 << 1463203197.67608905 Hamiltonian (40573.97403s) stopped
T02 >> 1463203197.67611003 LCAO eigensolver (63482.81060s) started
T02 >> 1463203197.67612195 Potential matrix (1314.16804s) started
T02 << 1463203199.09991193 Potential matrix (1315.59183s) stopped
T02 >> 1463203199.09999800 DistributedAtomicCorrection (736.98259s) started
T02 << 1463203199.92475796 DistributedAtomicCorrection (737.80735s) stopped
T02 >> 1463203199.92486596 Distribute overlap matrix (6842.37232s) started
T02 >> 1463203199.92489004 blocked summation (5779.39521s) started
T02 << 1463203208.15361190 blocked summation (5787.62394s) stopped
T02 >> 1463203208.16287398 Scalapack redistribute (1054.13479s) started
T02 << 1463203208.45206809 Scalapack redistribute (1054.42399s) stopped
T02 << 1463203208.45213604 Distribute overlap matrix (6850.89959s) stopped
T02 >> 1463203208.45750809 Blacs Orbital Layouts (52012.45833s) started
T02 >> 1463203208.46543407 General diagonalize (51732.85618s) started
T02 << 1463203265.29271197 General diagonalize (51789.68346s) stopped
T02 >> 1463203265.29276490 Redistribute coefs (4.58584s) started
T02 << 1463203265.29817295 Redistribute coefs (4.59125s) stopped
T02 >> 1463203265.29823804 Send coefs to domains (267.14854s) started
T02 << 1463203265.63552690 Send coefs to domains (267.48583s) stopped
T02 << 1463203265.63584590 Blacs Orbital Layouts (52069.63667s) stopped
T02 >> 1463203265.63589406 Calculate projections (2572.34504s) started
T02 << 1463203268.43829799 Calculate projections (2575.14744s) stopped
T02 << 1463203268.43872809 LCAO eigensolver (63553.57322s) stopped
T02 >> 1463203269.56704497 Density (14038.68191s) started
T02 >> 1463203269.56706190 Pseudo density (11597.17897s) started
T02 >> 1463203269.56963110 Calculate density matrix (10597.15237s) started
T02 << 1463203283.95670199 Calculate density matrix (10611.53944s) stopped
T02 >> 1463203283.95677710 Construct density (985.07719s) started
T02 << 1463203285.28635502 Construct density (986.40677s) stopped
T02 >> 1463203285.30255890 Symmetrize density (0.06095s) started
T02 << 1463203285.30262804 Symmetrize density (0.06102s) stopped
T02 << 1463203285.30495095 Pseudo density (11612.91686s) stopped
T02 >> 1463203285.30501890 Atomic density matrices (2137.25964s) started
T02 << 1463203288.20393205 Atomic density matrices (2140.15855s) stopped
T02 >> 1463203288.20398998 Multipole moments (10.84371s) started
T02 << 1463203288.22141504 Multipole moments (10.86114s) stopped
T02 >> 1463203288.22144008 Normalize (4.72243s) started
T02 << 1463203288.22781897 Normalize (4.72881s) stopped
T02 >> 1463203288.22787404 Mix (288.61252s) started
T02 << 1463203288.65988207 Mix (289.04453s) stopped
T02 << 1463203288.65993595 Density (14057.77480s) stopped
T02 >> 1463203288.65996408 Hamiltonian (40573.97404s) started
T02 >> 1463203288.65997910 vbar (18.00129s) started
T02 << 1463203288.67868090 vbar (18.01999s) stopped
T02 >> 1463203288.67878699 XC 3D grid (20523.21476s) started
T02 >> 1463203289.14708495 van der Waals (19858.66733s) started
T02 >> 1463203289.25129104 semilocal (3991.92112s) started
T02 << 1463203294.62543511 semilocal (3997.29526s) stopped
T02 >> 1463203294.69643593 redistribute (2027.13749s) started
T02 << 1463203295.69656897 redistribute (2028.13763s) stopped
T02 >> 1463203295.69671392 libvdwxc nonlocal (13709.01619s) started
T02 << 1463203314.27142906 libvdwxc nonlocal (13727.59090s) stopped
T02 >> 1463203314.27150702 redistribute (2028.13766s) started
T02 << 1463203316.10351896 redistribute (2029.96967s) stopped
T02 << 1463203316.10572195 van der Waals (19885.62597s) stopped
T02 << 1463203316.52455497 XC 3D grid (20551.06053s) stopped
T02 >> 1463203316.52459693 Poisson (3570.44635s) started
T02 << 1463203320.92278409 Poisson (3574.84453s) stopped
T02 >> 1463203320.92285705 Hartree integrate/restrict (282.71444s) started
T02 << 1463203320.95912910 Hartree integrate/restrict (282.75072s) stopped
T02 >> 1463203320.95927095 Hartree integrate/restrict (282.75082s) started
T02 << 1463203321.30857491 Hartree integrate/restrict (283.10012s) stopped
T02 >> 1463203321.30869699 Atomic (8416.69910s) started
T02 >> 1463203321.31181598 XC Correction (0.02789s) started
T02 << 1463203321.31183505 XC Correction (0.02791s) stopped
T02 << 1463203335.02263594 Atomic (8430.41304s) stopped
T02 >> 1463203335.02277589 Communicate (7762.67271s) started
T02 << 1463203351.50534892 Communicate (7779.15528s) stopped
T02 << 1463203351.50538611 Hamiltonian (40636.81946s) stopped
T02 >> 1463203351.50541091 LCAO eigensolver (63553.57324s) started
T02 >> 1463203351.50542307 Potential matrix (1315.59188s) started
T02 << 1463203352.91971707 Potential matrix (1317.00617s) stopped
T02 >> 1463203352.91978693 DistributedAtomicCorrection (737.80739s) started
T02 << 1463203353.76348305 DistributedAtomicCorrection (738.65108s) stopped
T02 >> 1463203353.76360393 Distribute overlap matrix (6850.89960s) started
T02 >> 1463203353.76362705 blocked summation (5787.62397s) started
T02 << 1463203362.04822111 blocked summation (5795.90856s) stopped
T02 >> 1463203362.05745792 Scalapack redistribute (1054.42402s) started
T02 << 1463203362.33642197 Scalapack redistribute (1054.70299s) stopped
T02 << 1463203362.33652496 Distribute overlap matrix (6859.47252s) stopped
T02 >> 1463203362.34088492 Blacs Orbital Layouts (52069.63669s) started
T02 >> 1463203362.34891295 General diagonalize (51789.68350s) started
T02 << 1463203420.80373597 General diagonalize (51848.13832s) stopped
T02 >> 1463203420.80379009 Redistribute coefs (4.59131s) started
T02 << 1463203420.80911803 Redistribute coefs (4.59663s) stopped
T02 >> 1463203420.80916595 Send coefs to domains (267.48588s) started
T02 << 1463203421.19789410 Send coefs to domains (267.87460s) stopped
T02 << 1463203421.19808507 Blacs Orbital Layouts (52128.49389s) stopped
T02 >> 1463203421.19812489 Calculate projections (2575.14750s) started
T02 << 1463203423.99589205 Calculate projections (2577.94527s) stopped
T02 << 1463203423.99622893 LCAO eigensolver (63626.06406s) stopped
T02 >> 1463203425.12862396 Density (14057.77482s) started
T02 >> 1463203425.12863898 Pseudo density (11612.91692s) started
T02 >> 1463203425.13107395 Calculate density matrix (10611.53949s) started
T02 << 1463203439.43559790 Calculate density matrix (10625.84401s) stopped
T02 >> 1463203439.43565512 Construct density (986.40683s) started
T02 << 1463203440.76120090 Construct density (987.73237s) stopped
T02 >> 1463203440.77559090 Symmetrize density (0.06104s) started
T02 << 1463203440.77565002 Symmetrize density (0.06110s) stopped
T02 << 1463203440.77762103 Pseudo density (11628.56590s) stopped
T02 >> 1463203440.77767706 Atomic density matrices (2140.15858s) started
T02 << 1463203443.74422908 Atomic density matrices (2143.12514s) stopped
T02 >> 1463203443.74428105 Multipole moments (10.86115s) started
T02 << 1463203443.76254702 Multipole moments (10.87942s) stopped
T02 >> 1463203443.76257110 Normalize (4.72885s) started
T02 << 1463203443.76830697 Normalize (4.73458s) stopped
T02 >> 1463203443.76838303 Mix (289.04458s) started
T02 << 1463203444.20908308 Mix (289.48528s) stopped
T02 << 1463203444.20914292 Density (14076.85533s) stopped
T02 >> 1463203444.20917296 Hamiltonian (40636.81948s) started
T02 >> 1463203444.20918894 vbar (18.02005s) started
T02 << 1463203444.23206091 vbar (18.04292s) stopped
T02 >> 1463203444.23221493 XC 3D grid (20551.06056s) started
T02 >> 1463203444.70065904 van der Waals (19885.62602s) started
T02 >> 1463203444.80993199 semilocal (3997.29536s) started
T02 << 1463203450.24856901 semilocal (4002.73399s) stopped
T02 >> 1463203450.31564999 redistribute (2029.96971s) started
T02 << 1463203451.22618103 redistribute (2030.88024s) stopped
T02 >> 1463203451.22637010 libvdwxc nonlocal (13727.59095s) started
T02 << 1463203469.87496805 libvdwxc nonlocal (13746.23955s) stopped
T02 >> 1463203469.87505388 redistribute (2030.88028s) started
T02 << 1463203471.49341512 redistribute (2032.49865s) stopped
T02 << 1463203471.49516606 van der Waals (19912.42052s) stopped
T02 << 1463203471.90661097 XC 3D grid (20578.73496s) stopped
T02 >> 1463203471.90668297 Poisson (3574.84459s) started
T02 << 1463203476.28829193 Poisson (3579.22620s) stopped
T02 >> 1463203476.28839493 Hartree integrate/restrict (283.10019s) started
T02 << 1463203476.32849598 Hartree integrate/restrict (283.14029s) stopped
T02 >> 1463203476.32855201 Hartree integrate/restrict (283.14032s) started
T02 << 1463203476.68116689 Hartree integrate/restrict (283.49294s) stopped
T02 >> 1463203476.68126893 Atomic (8430.41307s) started
T02 >> 1463203476.68530607 XC Correction (0.02793s) started
T02 << 1463203476.68532801 XC Correction (0.02795s) stopped
T02 << 1463203490.12774205 Atomic (8443.85954s) stopped
T02 >> 1463203490.12789893 Communicate (7779.15531s) started
T02 << 1463203506.93608904 Communicate (7795.96350s) stopped
T02 << 1463203506.93612504 Hamiltonian (40699.54643s) stopped
T02 >> 1463203506.93615103 LCAO eigensolver (63626.06407s) started
T02 >> 1463203506.93616509 Potential matrix (1317.00621s) started
T02 << 1463203508.36029911 Potential matrix (1318.43035s) stopped
T02 >> 1463203508.36038709 DistributedAtomicCorrection (738.65112s) started
T02 << 1463203509.20930004 DistributedAtomicCorrection (739.50003s) stopped
T02 >> 1463203509.20944905 Distribute overlap matrix (6859.47253s) started
T02 >> 1463203509.20947409 blocked summation (5795.90859s) started
T02 << 1463203517.47575307 blocked summation (5804.17487s) stopped
T02 >> 1463203517.48557496 Scalapack redistribute (1054.70305s) started
T02 << 1463203517.77439809 Scalapack redistribute (1054.99187s) stopped
T02 << 1463203517.77450800 Distribute overlap matrix (6868.03759s) stopped
T02 >> 1463203517.77942300 Blacs Orbital Layouts (52128.49391s) started
T02 >> 1463203517.78715491 General diagonalize (51848.13837s) started
T02 << 1463203574.63985205 General diagonalize (51904.99107s) stopped
T02 >> 1463203574.63990808 Redistribute coefs (4.59667s) started
T02 << 1463203574.64500308 Redistribute coefs (4.60177s) stopped
T02 >> 1463203574.64506888 Send coefs to domains (267.87465s) started
T02 << 1463203574.77908206 Send coefs to domains (268.00866s) stopped
T02 << 1463203574.77938604 Blacs Orbital Layouts (52185.49388s) stopped
T02 >> 1463203574.77944207 Calculate projections (2577.94531s) started
T02 << 1463203577.57848406 Calculate projections (2580.74435s) stopped
T02 << 1463203577.57885003 LCAO eigensolver (63696.70677s) stopped
T02 << 1463203578.70402288 SCF-cycle (119587.10371s) stopped
T02 >> 1463203583.18429089 Force calculation (15629.40664s) started
T02 >> 1463203583.18433094 LCAO forces (12582.46603s) started
T02 >> 1463203583.18468404 Initial (0.00407s) started
T02 << 1463203583.18469501 Initial (0.00408s) stopped
T02 >> 1463203583.19250298 Get density matrix (6696.00514s) started
T02 << 1463203592.41199398 Get density matrix (6705.22463s) stopped
T02 >> 1463203592.41206598 Potential (1733.64139s) started
T02 << 1463203602.07823801 Potential (1743.30756s) stopped
T02 >> 1463203602.07831693 Get density matrix (6705.22469s) started
T02 << 1463203629.95369196 Get density matrix (6733.10006s) stopped
T02 >> 1463203629.95387197 Prepare TCI loop (530.78571s) started
T02 >> 1463203629.95450091 Get neighbors (394.01230s) started
T02 << 1463203632.38371205 Get neighbors (396.44151s) stopped
T02 >> 1463203632.38405108 broadcast dH (136.56150s) started
T02 << 1463203633.62579203 broadcast dH (137.80324s) stopped
T02 << 1463203633.62584209 Prepare TCI loop (534.45768s) stopped
T02 >> 1463203633.62586308 Not so complicated loop (1161.00627s) started
T02 << 1463203640.39393306 Not so complicated loop (1167.77434s) stopped
T02 >> 1463203640.54971409 Complicated loop (2432.85633s) started
T02 << 1463203654.65508199 Complicated loop (2446.96170s) stopped
T02 >> 1463203654.66616106 Wait for sum (0.01971s) started
T02 << 1463203654.66625190 Wait for sum (0.01980s) stopped
T02 << 1463203654.66626596 LCAO forces (12653.94797s) stopped
T02 << 1463203670.99623489 Force calculation (15717.21859s) stopped
T02 >> 1463203671.01711297 Initialization (27734.58223s) started
T02 << 1463203671.01732111 Initialization (27734.58244s) stopped
T02 >> 1463203671.01760101 Initialization (27734.58245s) started
T02 << 1463203671.01774907 Initialization (27734.58260s) stopped
T02 >> 1463203671.01788592 Initialization (27734.58262s) started
T02 << 1463203671.01802397 Initialization (27734.58276s) stopped
T02 >> 1463203691.36337900 Initialization (27734.58278s) started
T02 >> 1463203691.45940709 Basic WFS set positions (28.41728s) started
T02 >> 1463203691.45943689 Redistribute (0.06745s) started
T02 << 1463203691.45958090 Redistribute (0.06759s) stopped
T02 << 1463203691.65406609 Basic WFS set positions (28.61193s) stopped
T02 >> 1463203691.65411997 Basis functions set positions (423.35833s) started
T02 << 1463203694.31805897 Basis functions set positions (426.02227s) stopped
T02 >> 1463203694.32283306 TCI: Calculate S, T, P (4001.68429s) started
T02 << 1463203719.29109001 TCI: Calculate S, T, P (4026.65255s) stopped
T02 >> 1463203719.29125690 blocked summation (8486.87702s) started
T02 << 1463203779.72966790 blocked summation (8547.31543s) stopped
T02 >> 1463203779.73889399 Scalapack redistribute (897.78916s) started
T02 << 1463203782.23823309 Scalapack redistribute (900.28850s) stopped
T02 >> 1463203782.23924589 blocked summation (8547.31547s) started
T02 << 1463203783.21503901 blocked summation (8548.29126s) stopped
T02 >> 1463203783.22488189 Scalapack redistribute (900.28858s) started
T02 << 1463203783.54504299 Scalapack redistribute (900.60874s) stopped
T02 >> 1463203783.54745603 Redistribute (0.28553s) started
T02 << 1463203783.54829907 Redistribute (0.28637s) stopped
T02 >> 1463203785.48788905 Redistribute (0.28639s) started
T02 << 1463203785.48869610 Redistribute (0.28719s) stopped
T02 >> 1463203785.51182604 LCAO WFS Initialize (13528.37489s) started
T02 >> 1463203785.51192904 Density initialize from wavefunctions (2601.41755s) started
T02 >> 1463203785.51723194 Calculate density matrix (1784.06164s) started
T02 << 1463203795.44095492 Calculate density matrix (1793.98536s) stopped
T02 >> 1463203795.44104600 Construct density (238.40426s) started
T02 << 1463203796.77124500 Construct density (239.73446s) stopped
T02 >> 1463203796.78556490 Symmetrize density (0.01454s) started
T02 << 1463203796.78563404 Symmetrize density (0.01461s) stopped
T02 << 1463203799.99906492 Density initialize from wavefunctions (2615.90468s) stopped
T02 >> 1463203799.99940896 Hamiltonian (10925.91242s) started
T02 >> 1463203799.99942589 vbar (4.35671s) started
T02 << 1463203800.01696897 vbar (4.37426s) stopped
T02 >> 1463203800.01707292 XC 3D grid (5000.71317s) started
T02 >> 1463203800.52836800 van der Waals (4838.40446s) started
T02 >> 1463203800.63332891 semilocal (982.27488s) started
T02 << 1463203806.09713411 semilocal (987.73868s) stopped
T02 >> 1463203806.16453695 redistribute (480.59694s) started
T02 << 1463203807.09233499 redistribute (481.52474s) stopped
T02 >> 1463203807.09248495 libvdwxc nonlocal (3343.73778s) started
T02 << 1463203825.78155208 libvdwxc nonlocal (3362.42685s) stopped
T02 >> 1463203825.78162789 redistribute (481.52479s) started
T02 << 1463203827.68024206 redistribute (483.42340s) stopped
T02 << 1463203827.68196511 van der Waals (4865.55806s) stopped
T02 << 1463203828.09665203 XC 3D grid (5028.79275s) stopped
T02 >> 1463203828.09669399 Poisson (1790.77238s) started
T02 << 1463203837.85573697 Poisson (1800.53142s) stopped
T02 >> 1463203837.85578895 Hartree integrate/restrict (69.24411s) started
T02 << 1463203837.89520001 Hartree integrate/restrict (69.28352s) stopped
T02 >> 1463203837.89527202 Hartree integrate/restrict (69.28357s) started
T02 << 1463203838.23969007 Hartree integrate/restrict (69.62799s) stopped
T02 >> 1463203838.23976398 Atomic (2130.51548s) started
T02 >> 1463203838.24353695 XC Correction (0.00713s) started
T02 << 1463203838.24355412 XC Correction (0.00715s) stopped
T02 << 1463203852.05769205 Atomic (2144.33341s) stopped
T02 >> 1463203852.05789304 Communicate (1930.21621s) started
T02 << 1463203867.97623396 Communicate (1946.13455s) stopped
T02 << 1463203867.97627091 Hamiltonian (10993.88928s) stopped
T02 << 1463203867.97628403 LCAO WFS Initialize (13610.83935s) stopped
T02 << 1463203867.98893595 Initialization (27911.20833s) stopped
T02 >> 1463203868.01710892 SCF-cycle (119587.10373s) started
T02 >> 1463203868.01717091 LCAO eigensolver (63696.70679s) started
T02 >> 1463203868.01718497 Potential matrix (1318.43040s) started
T02 << 1463203869.44543600 Potential matrix (1319.85865s) stopped
T02 >> 1463203869.44550800 DistributedAtomicCorrection (739.50008s) started
T02 << 1463203870.29370809 DistributedAtomicCorrection (740.34828s) stopped
T02 >> 1463203870.29382300 Distribute overlap matrix (6868.03761s) started
T02 >> 1463203870.29384708 blocked summation (5804.17491s) started
T02 << 1463203878.29776406 blocked summation (5812.17883s) stopped
T02 >> 1463203878.30745411 Scalapack redistribute (1054.99193s) started
T02 << 1463203878.59914088 Scalapack redistribute (1055.28362s) stopped
T02 << 1463203878.59918809 Distribute overlap matrix (6876.34297s) stopped
T02 >> 1463203878.60482192 Blacs Orbital Layouts (52185.49390s) started
T02 >> 1463203878.61317205 General diagonalize (51904.99111s) started
T02 << 1463203932.96863604 General diagonalize (51959.34658s) stopped
T02 >> 1463203932.96867990 Redistribute coefs (4.60182s) started
T02 << 1463203932.97352195 Redistribute coefs (4.60666s) stopped
T02 >> 1463203932.97356105 Send coefs to domains (268.00875s) started
T02 << 1463203933.27349710 Send coefs to domains (268.30868s) stopped
T02 << 1463203933.27377605 Blacs Orbital Layouts (52240.16285s) stopped
T02 >> 1463203933.27380490 Calculate projections (2580.74441s) started
T02 << 1463203936.08236599 Calculate projections (2583.55298s) stopped
T02 << 1463203936.08271909 LCAO eigensolver (63764.77234s) stopped
T02 >> 1463203937.19019198 Density (14076.85535s) started
T02 >> 1463203937.19020700 Pseudo density (11628.56594s) started
T02 >> 1463203937.19244003 Calculate density matrix (10625.84406s) started
T02 << 1463203951.59242702 Calculate density matrix (10640.24404s) stopped
T02 >> 1463203951.59248805 Construct density (987.73242s) started
T02 << 1463203952.92215300 Construct density (989.06208s) stopped
T02 >> 1463203952.93861294 Symmetrize density (0.06112s) started
T02 << 1463203952.93866992 Symmetrize density (0.06118s) stopped
T02 << 1463203952.94094706 Pseudo density (11644.31668s) stopped
T02 >> 1463203952.94100189 Atomic density matrices (2143.12516s) started
T02 << 1463203955.85035110 Atomic density matrices (2146.03451s) stopped
T02 >> 1463203955.85040307 Multipole moments (10.87943s) started
T02 << 1463203955.86982608 Multipole moments (10.89886s) stopped
T02 >> 1463203955.86985111 Normalize (4.73464s) started
T02 << 1463203955.87712598 Normalize (4.74191s) stopped
T02 >> 1463203955.87716889 Mix (289.48534s) started
T02 << 1463203956.24094701 Mix (289.84912s) stopped
T02 << 1463203956.24105811 Density (14095.90621s) stopped
T02 >> 1463203956.24110508 Hamiltonian (40699.54644s) started
T02 >> 1463203956.24112511 vbar (18.04301s) started
T02 << 1463203956.27487493 vbar (18.07676s) stopped
T02 >> 1463203956.27501202 XC 3D grid (20578.73502s) started
T02 >> 1463203956.75359511 van der Waals (19912.42065s) started
T02 >> 1463203956.85333896 semilocal (4002.73406s) started
T02 << 1463203962.25412703 semilocal (4008.13485s) stopped
T02 >> 1463203962.32268095 redistribute (2032.49877s) started
T02 << 1463203963.31391191 redistribute (2033.49000s) stopped
T02 >> 1463203963.31404901 libvdwxc nonlocal (13746.23961s) started
T02 << 1463203981.50217295 libvdwxc nonlocal (13764.42774s) stopped
T02 >> 1463203981.50223088 redistribute (2033.49003s) started
T02 << 1463203983.24372196 redistribute (2035.23152s) stopped
T02 << 1463203983.24512506 van der Waals (19938.91218s) stopped
T02 << 1463203983.66158390 XC 3D grid (20606.12159s) stopped
T02 >> 1463203983.66163111 Poisson (3579.22627s) started
T02 << 1463203988.00191092 Poisson (3583.56655s) stopped
T02 >> 1463203988.00198507 Hartree integrate/restrict (283.49298s) started
T02 << 1463203988.03873610 Hartree integrate/restrict (283.52974s) stopped
T02 >> 1463203988.03879094 Hartree integrate/restrict (283.52977s) started
T02 << 1463203988.37137890 Hartree integrate/restrict (283.86236s) stopped
T02 >> 1463203988.37145209 Atomic (8443.85957s) started
T02 >> 1463203988.37452197 XC Correction (0.02796s) started
T02 << 1463203988.37454796 XC Correction (0.02799s) stopped
T02 << 1463204002.15684009 Atomic (8457.64495s) stopped
T02 >> 1463204002.15698290 Communicate (7795.96352s) started
T02 << 1463204018.07193398 Communicate (7811.87848s) stopped
T02 << 1463204018.07197189 Hamiltonian (40761.37731s) stopped
T02 >> 1463204018.07199693 LCAO eigensolver (63764.77236s) started
T02 >> 1463204018.07201004 Potential matrix (1319.85869s) started
T02 << 1463204019.50207710 Potential matrix (1321.28876s) stopped
T02 >> 1463204019.50215101 DistributedAtomicCorrection (740.34831s) started
T02 << 1463204020.35135198 DistributedAtomicCorrection (741.19751s) stopped
T02 >> 1463204020.35146689 Distribute overlap matrix (6876.34298s) started
T02 >> 1463204020.35149002 blocked summation (5812.17886s) started
T02 << 1463204028.38515806 blocked summation (5820.21253s) stopped
T02 >> 1463204028.39516807 Scalapack redistribute (1055.28365s) started
T02 << 1463204028.69998407 Scalapack redistribute (1055.58847s) stopped
T02 << 1463204028.70006895 Distribute overlap matrix (6884.69158s) stopped
T02 >> 1463204028.70446897 Blacs Orbital Layouts (52240.16287s) started
T02 >> 1463204028.71213698 General diagonalize (51959.34661s) started
T02 << 1463204083.89921498 General diagonalize (52014.53369s) stopped
T02 >> 1463204083.89925790 Redistribute coefs (4.60669s) started
T02 << 1463204083.90398502 Redistribute coefs (4.61142s) stopped
T02 >> 1463204083.90402508 Send coefs to domains (268.30872s) started
T02 << 1463204084.23208189 Send coefs to domains (268.63678s) stopped
T02 << 1463204084.23228002 Blacs Orbital Layouts (52295.69068s) stopped
T02 >> 1463204084.23231602 Calculate projections (2583.55302s) started
T02 << 1463204087.04232502 Calculate projections (2586.36303s) stopped
T02 << 1463204087.04266596 LCAO eigensolver (63833.74303s) stopped
T02 >> 1463204088.14735103 Density (14095.90623s) started
T02 >> 1463204088.14736509 Pseudo density (11644.31673s) started
T02 >> 1463204088.15017509 Calculate density matrix (10640.24409s) started
T02 << 1463204102.47972298 Calculate density matrix (10654.57364s) stopped
T02 >> 1463204102.47977495 Construct density (989.06213s) started
T02 << 1463204103.80422592 Construct density (990.38658s) stopped
T02 >> 1463204103.82098103 Symmetrize density (0.06119s) started
T02 << 1463204103.82103705 Symmetrize density (0.06125s) stopped
T02 << 1463204103.82329798 Pseudo density (11659.99266s) stopped
T02 >> 1463204103.82334995 Atomic density matrices (2146.03453s) started
T02 << 1463204106.68714690 Atomic density matrices (2148.89833s) stopped
T02 >> 1463204106.68719912 Multipole moments (10.89887s) started
T02 << 1463204106.70619392 Multipole moments (10.91787s) stopped
T02 >> 1463204106.70621896 Normalize (4.74194s) started
T02 << 1463204106.71262693 Normalize (4.74835s) stopped
T02 >> 1463204106.71266508 Mix (289.84923s) started
T02 << 1463204107.07347202 Mix (290.21003s) stopped
T02 << 1463204107.07354093 Density (14114.83242s) stopped
T02 >> 1463204107.07356906 Hamiltonian (40761.37732s) started
T02 >> 1463204107.07358408 vbar (18.07683s) started
T02 << 1463204107.10481095 vbar (18.10806s) stopped
T02 >> 1463204107.10496998 XC 3D grid (20606.12162s) started
T02 >> 1463204107.61046696 van der Waals (19938.91225s) started
T02 >> 1463204107.71137595 semilocal (4008.13491s) started
T02 << 1463204113.10006404 semilocal (4013.52360s) stopped
T02 >> 1463204113.16913795 redistribute (2035.23156s) started
T02 << 1463204114.15298891 redistribute (2036.21541s) stopped
T02 >> 1463204114.15312099 libvdwxc nonlocal (13764.42778s) started
T02 << 1463204132.50751495 libvdwxc nonlocal (13782.78217s) stopped
T02 >> 1463204132.50758410 redistribute (2036.21544s) started
T02 << 1463204134.32355189 redistribute (2038.03141s) stopped
T02 << 1463204134.32588792 van der Waals (19965.62767s) stopped
T02 << 1463204134.73179293 XC 3D grid (20633.74845s) stopped
T02 >> 1463204134.73183608 Poisson (3583.56660s) started
T02 << 1463204139.13142705 Poisson (3587.96620s) stopped
T02 >> 1463204139.13151503 Hartree integrate/restrict (283.86239s) started
T02 << 1463204139.16943502 Hartree integrate/restrict (283.90031s) stopped
T02 >> 1463204139.16949201 Hartree integrate/restrict (283.90035s) started
T02 << 1463204139.49862909 Hartree integrate/restrict (284.22949s) stopped
T02 >> 1463204139.49870396 Atomic (8457.64498s) started
T02 >> 1463204139.50165796 XC Correction (0.02800s) started
T02 << 1463204139.50167489 XC Correction (0.02802s) stopped
T02 << 1463204153.29644895 Atomic (8471.44272s) stopped
T02 >> 1463204153.29658294 Communicate (7811.87850s) started
T02 << 1463204169.14882112 Communicate (7827.73074s) stopped
T02 << 1463204169.14885998 Hamiltonian (40823.45261s) stopped
T02 >> 1463204169.14888406 LCAO eigensolver (63833.74305s) started
T02 >> 1463204169.14889693 Potential matrix (1321.28880s) started
T02 << 1463204170.57439995 Potential matrix (1322.71430s) stopped
T02 >> 1463204170.57446909 DistributedAtomicCorrection (741.19755s) started
T02 << 1463204171.41657996 DistributedAtomicCorrection (742.03966s) stopped
T02 >> 1463204171.41669512 Distribute overlap matrix (6884.69160s) started
T02 >> 1463204171.41671896 blocked summation (5820.21256s) started
T02 << 1463204179.43564200 blocked summation (5828.23148s) stopped
T02 >> 1463204179.44512606 Scalapack redistribute (1055.58852s) started
T02 << 1463204179.74336004 Scalapack redistribute (1055.88675s) stopped
T02 << 1463204179.74343705 Distribute overlap matrix (6893.01834s) stopped
T02 >> 1463204179.74781990 Blacs Orbital Layouts (52295.69070s) started
T02 >> 1463204179.75566506 General diagonalize (52014.53372s) started
T02 << 1463204235.03900909 General diagonalize (52069.81707s) stopped
T02 >> 1463204235.03906107 Redistribute coefs (4.61145s) started
T02 << 1463204235.04456592 Redistribute coefs (4.61695s) stopped
T02 >> 1463204235.04461408 Send coefs to domains (268.63682s) started
T02 << 1463204235.38981891 Send coefs to domains (268.98202s) stopped
T02 << 1463204235.39018011 Blacs Orbital Layouts (52351.33306s) stopped
T02 >> 1463204235.39022803 Calculate projections (2586.36308s) started
T02 << 1463204238.18312001 Calculate projections (2589.15597s) stopped
T02 << 1463204238.18355107 LCAO eigensolver (63902.77771s) stopped
T02 >> 1463204239.31244898 Density (14114.83244s) started
T02 >> 1463204239.31246710 Pseudo density (11659.99270s) started
T02 >> 1463204239.31415510 Calculate density matrix (10654.57368s) started
T02 << 1463204253.71346903 Calculate density matrix (10668.97300s) stopped
T02 >> 1463204253.71354699 Construct density (990.38663s) started
T02 << 1463204255.04233193 Construct density (991.71542s) stopped
T02 >> 1463204255.05680108 Symmetrize density (0.06127s) started
T02 << 1463204255.05686998 Symmetrize density (0.06134s) stopped
T02 << 1463204255.05884504 Pseudo density (11675.73908s) stopped
T02 >> 1463204255.05891204 Atomic density matrices (2148.89836s) started
T02 << 1463204257.97101688 Atomic density matrices (2151.81046s) stopped
T02 >> 1463204257.97107601 Multipole moments (10.91789s) started
T02 << 1463204257.99036598 Multipole moments (10.93718s) stopped
T02 >> 1463204257.99039292 Normalize (4.74837s) started
T02 << 1463204257.99618602 Normalize (4.75417s) stopped
T02 >> 1463204257.99624991 Mix (290.21010s) started
T02 << 1463204258.37830210 Mix (290.59215s) stopped
T02 << 1463204258.37835503 Density (14133.89834s) stopped
T02 >> 1463204258.37838411 Hamiltonian (40823.45263s) started
T02 >> 1463204258.37840009 vbar (18.10815s) started
T02 << 1463204258.40465307 vbar (18.13440s) stopped
T02 >> 1463204258.40478706 XC 3D grid (20633.74848s) started
T02 >> 1463204258.87509990 van der Waals (19965.62776s) started
T02 >> 1463204258.97849202 semilocal (4013.52366s) started
T02 << 1463204264.33990312 semilocal (4018.88507s) stopped
T02 >> 1463204264.40645790 redistribute (2038.03154s) started
T02 << 1463204265.44443798 redistribute (2039.06952s) stopped
T02 >> 1463204265.44457197 libvdwxc nonlocal (13782.78222s) started
T02 << 1463204283.90348101 libvdwxc nonlocal (13801.24113s) stopped
T02 >> 1463204283.90355706 redistribute (2039.06955s) started
T02 << 1463204285.76978397 redistribute (2040.93578s) stopped
T02 << 1463204285.77170706 van der Waals (19992.52436s) stopped
T02 << 1463204286.18491697 XC 3D grid (20661.52861s) stopped
T02 >> 1463204286.18496704 Poisson (3587.96626s) started
T02 << 1463204290.61699200 Poisson (3592.39829s) stopped
T02 >> 1463204290.61707592 Hartree integrate/restrict (284.22952s) started
T02 << 1463204290.65269589 Hartree integrate/restrict (284.26514s) stopped
T02 >> 1463204290.65274310 Hartree integrate/restrict (284.26517s) started
T02 << 1463204290.99580598 Hartree integrate/restrict (284.60823s) stopped
T02 >> 1463204290.99588203 Atomic (8471.44275s) started
T02 >> 1463204290.99873996 XC Correction (0.02803s) started
T02 << 1463204290.99875593 XC Correction (0.02805s) stopped
T02 << 1463204304.79178905 Atomic (8485.23866s) stopped
T02 >> 1463204304.79192090 Communicate (7827.73077s) started
T02 << 1463204320.64400792 Communicate (7843.58285s) stopped
T02 << 1463204320.64404011 Hamiltonian (40885.71828s) stopped
T02 >> 1463204320.64406300 LCAO eigensolver (63902.77773s) started
T02 >> 1463204320.64407492 Potential matrix (1322.71434s) started
T02 << 1463204322.06821394 Potential matrix (1324.13848s) stopped
T02 >> 1463204322.06828308 DistributedAtomicCorrection (742.03970s) started
T02 << 1463204322.90761209 DistributedAtomicCorrection (742.87903s) stopped
T02 >> 1463204322.90772605 Distribute overlap matrix (6893.01835s) started
T02 >> 1463204322.90774989 blocked summation (5828.23152s) started
T02 << 1463204330.95136094 blocked summation (5836.27513s) stopped
T02 >> 1463204330.96086001 Scalapack redistribute (1055.88679s) started
T02 << 1463204331.25585604 Scalapack redistribute (1056.18179s) stopped
T02 << 1463204331.25597191 Distribute overlap matrix (6901.36660s) stopped
T02 >> 1463204331.26055598 Blacs Orbital Layouts (52351.33308s) started
T02 >> 1463204331.26842189 General diagonalize (52069.81711s) started
T02 << 1463204385.04606104 General diagonalize (52123.59475s) stopped
T02 >> 1463204385.04610491 Redistribute coefs (4.61699s) started
T02 << 1463204385.05092812 Redistribute coefs (4.62182s) stopped
T02 >> 1463204385.05096793 Send coefs to domains (268.98208s) started
T02 << 1463204385.29731107 Send coefs to domains (269.22843s) stopped
T02 << 1463204385.29749203 Blacs Orbital Layouts (52405.37001s) stopped
T02 >> 1463204385.29752994 Calculate projections (2589.15603s) started
T02 << 1463204388.10308504 Calculate projections (2591.96159s) stopped
T02 << 1463204388.10341692 LCAO eigensolver (63970.23709s) stopped
T02 << 1463204389.21588492 SCF-cycle (120108.30250s) stopped
T02 >> 1463204393.72672701 Force calculation (15717.21862s) started
T02 >> 1463204393.72678900 LCAO forces (12653.94798s) started
T02 >> 1463204393.72712207 Initial (0.00409s) started
T02 << 1463204393.72713208 Initial (0.00410s) stopped
T02 >> 1463204393.73459291 Get density matrix (6733.10012s) started
T02 << 1463204403.23425293 Get density matrix (6742.59978s) stopped
T02 >> 1463204403.23430610 Potential (1743.30761s) started
T02 << 1463204412.81459999 Potential (1752.88791s) stopped
T02 >> 1463204412.81466293 Get density matrix (6742.59982s) started
T02 << 1463204441.02228999 Get density matrix (6770.80745s) stopped
T02 >> 1463204441.02235794 Prepare TCI loop (534.45769s) started
T02 >> 1463204441.02283406 Get neighbors (396.44155s) started
T02 << 1463204443.13013911 Get neighbors (398.54886s) stopped
T02 >> 1463204443.13108611 broadcast dH (137.80327s) started
T02 << 1463204444.48184609 broadcast dH (139.15403s) stopped
T02 << 1463204444.48188901 Prepare TCI loop (537.91722s) stopped
T02 >> 1463204444.48190689 Not so complicated loop (1167.77438s) started
T02 << 1463204450.82199788 Not so complicated loop (1174.11448s) stopped
T02 >> 1463204450.95239210 Complicated loop (2446.96174s) started
T02 << 1463204464.46806192 Complicated loop (2460.47741s) stopped
T02 >> 1463204464.48423910 Wait for sum (0.01981s) started
T02 << 1463204464.48433805 Wait for sum (0.01991s) stopped
T02 << 1463204464.48435307 LCAO forces (12724.70554s) stopped
T02 << 1463204483.34060693 Force calculation (15806.83250s) stopped
T02 >> 1463204483.35955596 Initialization (27911.20835s) started
T02 << 1463204483.35974503 Initialization (27911.20854s) stopped
T02 >> 1463204483.35999799 Initialization (27911.20856s) started
T02 << 1463204483.36013603 Initialization (27911.20870s) stopped
T02 >> 1463204483.36026812 Initialization (27911.20871s) started
T02 << 1463204483.36040497 Initialization (27911.20885s) stopped
T02 >> 1463204503.62982106 Initialization (27911.20887s) started
T02 >> 1463204503.81458998 Basic WFS set positions (28.61196s) started
T02 >> 1463204503.81461811 Redistribute (0.06761s) started
T02 << 1463204503.81475592 Redistribute (0.06775s) stopped
T02 << 1463204504.00805712 Basic WFS set positions (28.80543s) stopped
T02 >> 1463204504.00811100 Basis functions set positions (426.02231s) started
T02 << 1463204506.53737807 Basis functions set positions (428.55157s) stopped
T02 >> 1463204506.54196906 TCI: Calculate S, T, P (4026.65258s) started
T02 << 1463204531.46173406 TCI: Calculate S, T, P (4051.57235s) stopped
T02 >> 1463204531.46183896 blocked summation (8548.29130s) started
T02 << 1463204591.34895205 blocked summation (8608.17841s) stopped
T02 >> 1463204591.35806704 Scalapack redistribute (900.60879s) started
T02 << 1463204594.83110189 Scalapack redistribute (904.08183s) stopped
T02 >> 1463204594.83195496 blocked summation (8608.17846s) started
T02 << 1463204595.79163194 blocked summation (8609.13814s) stopped
T02 >> 1463204595.80116391 Scalapack redistribute (904.08188s) started
T02 << 1463204596.09142494 Scalapack redistribute (904.37214s) stopped
T02 >> 1463204596.09359193 Redistribute (0.28721s) started
T02 << 1463204596.09438491 Redistribute (0.28801s) stopped
T02 >> 1463204598.06070900 Redistribute (0.28802s) started
T02 << 1463204598.06135988 Redistribute (0.28868s) stopped
T02 >> 1463204598.07576609 LCAO WFS Initialize (13610.83937s) started
T02 >> 1463204598.07582903 Density initialize from wavefunctions (2615.90473s) started
T02 >> 1463204598.08121991 Calculate density matrix (1793.98543s) started
T02 << 1463204608.01061606 Calculate density matrix (1803.91483s) stopped
T02 >> 1463204608.01067305 Construct density (239.73452s) started
T02 << 1463204609.34058189 Construct density (241.06442s) stopped
T02 >> 1463204609.35492396 Symmetrize density (0.01463s) started
T02 << 1463204609.35498095 Symmetrize density (0.01469s) stopped
T02 << 1463204612.60212493 Density initialize from wavefunctions (2630.43103s) stopped
T02 >> 1463204612.60261011 Hamiltonian (10993.88929s) started
T02 >> 1463204612.60263109 vbar (4.37432s) started
T02 << 1463204612.62397790 vbar (4.39566s) stopped
T02 >> 1463204612.62408495 XC 3D grid (5028.79279s) started
T02 >> 1463204613.08115602 van der Waals (4865.55811s) started
T02 >> 1463204613.19108105 semilocal (987.73875s) started
T02 << 1463204618.64378595 semilocal (993.19146s) stopped
T02 >> 1463204618.70939589 redistribute (483.42346s) started
T02 << 1463204619.65508795 redistribute (484.36915s) stopped
T02 >> 1463204619.65514112 libvdwxc nonlocal (3362.42690s) started
T02 << 1463204638.16659093 libvdwxc nonlocal (3380.93835s) stopped
T02 >> 1463204638.16670108 redistribute (484.36920s) started
T02 << 1463204639.84524393 redistribute (486.04774s) stopped
T02 << 1463204639.84710598 van der Waals (4892.32406s) stopped
T02 << 1463204640.25640011 XC 3D grid (5056.42510s) stopped
T02 >> 1463204640.25644898 Poisson (1800.53146s) started
T02 << 1463204649.76765990 Poisson (1810.04267s) stopped
T02 >> 1463204649.76778698 Hartree integrate/restrict (69.62802s) started
T02 << 1463204649.81015611 Hartree integrate/restrict (69.67039s) stopped
T02 >> 1463204649.81025505 Hartree integrate/restrict (69.67046s) started
T02 << 1463204650.14286399 Hartree integrate/restrict (70.00307s) stopped
T02 >> 1463204650.14300299 Atomic (2144.33344s) started
T02 >> 1463204650.14937997 XC Correction (0.00716s) started
T02 << 1463204650.14940190 XC Correction (0.00719s) stopped
T02 << 1463204663.98732400 Atomic (2158.17776s) stopped
T02 >> 1463204663.98759699 Communicate (1946.13457s) started
T02 << 1463204679.03775191 Communicate (1961.18473s) stopped
T02 << 1463204679.03779507 Hamiltonian (11060.32448s) stopped
T02 << 1463204679.03781009 LCAO WFS Initialize (13691.80141s) stopped
T02 << 1463204679.05130601 Initialization (28086.63035s) stopped
T02 >> 1463204679.08157301 SCF-cycle (120108.30252s) started
T02 >> 1463204679.08164310 LCAO eigensolver (63970.23711s) started
T02 >> 1463204679.08166194 Potential matrix (1324.13852s) started
T02 << 1463204680.50140095 Potential matrix (1325.55826s) stopped
T02 >> 1463204680.50149012 DistributedAtomicCorrection (742.87907s) started
T02 << 1463204681.35471106 DistributedAtomicCorrection (743.73229s) stopped
T02 >> 1463204681.35485291 Distribute overlap matrix (6901.36661s) started
T02 >> 1463204681.35487795 blocked summation (5836.27516s) started
T02 << 1463204689.19841909 blocked summation (5844.11870s) stopped
T02 >> 1463204689.20761609 Scalapack redistribute (1056.18186s) started
T02 << 1463204689.49799109 Scalapack redistribute (1056.47223s) stopped
T02 << 1463204689.49809790 Distribute overlap matrix (6909.50986s) stopped
T02 >> 1463204689.50318909 Blacs Orbital Layouts (52405.37003s) started
T02 >> 1463204689.51094007 General diagonalize (52123.59478s) started
T02 << 1463204748.69121003 General diagonalize (52182.77505s) stopped
T02 >> 1463204748.69126296 Redistribute coefs (4.62185s) started
T02 << 1463204748.69656992 Redistribute coefs (4.62715s) stopped
T02 >> 1463204748.69661689 Send coefs to domains (269.22846s) started
T02 << 1463204748.81992006 Send coefs to domains (269.35177s) stopped
T02 << 1463204748.82017589 Blacs Orbital Layouts (52464.68702s) stopped
T02 >> 1463204748.82021689 Calculate projections (2591.96164s) started
T02 << 1463204751.61825109 Calculate projections (2594.75967s) stopped
T02 << 1463204751.61862111 LCAO eigensolver (64042.77408s) stopped
T02 >> 1463204752.78025699 Density (14133.89835s) started
T02 >> 1463204752.78027296 Pseudo density (11675.73913s) started
T02 >> 1463204752.78358793 Calculate density matrix (10668.97305s) started
T02 << 1463204767.14556909 Calculate density matrix (10683.33503s) stopped
T02 >> 1463204767.14563704 Construct density (991.71548s) started
T02 << 1463204768.47868490 Construct density (993.04852s) stopped
T02 >> 1463204768.49492598 Symmetrize density (0.06136s) started
T02 << 1463204768.49499798 Symmetrize density (0.06143s) stopped
T02 << 1463204768.49730897 Pseudo density (11691.45617s) stopped
T02 >> 1463204768.49737906 Atomic density matrices (2151.81049s) started
T02 << 1463204771.44578195 Atomic density matrices (2154.75890s) stopped
T02 >> 1463204771.44589806 Multipole moments (10.93720s) started
T02 << 1463204771.46390200 Multipole moments (10.95520s) stopped
T02 >> 1463204771.46392703 Normalize (4.75421s) started
T02 << 1463204771.47124505 Normalize (4.76153s) stopped
T02 >> 1463204771.47129893 Mix (290.59220s) started
T02 << 1463204771.85878205 Mix (290.97969s) stopped
T02 << 1463204771.85882306 Density (14152.97692s) stopped
T02 >> 1463204771.85885501 Hamiltonian (40885.71829s) started
T02 >> 1463204771.85887098 vbar (18.13448s) started
T02 << 1463204771.88260293 vbar (18.15821s) stopped
T02 >> 1463204771.88274193 XC 3D grid (20661.52865s) started
T02 >> 1463204772.33468008 van der Waals (19992.52445s) started
T02 >> 1463204772.44353104 semilocal (4018.88515s) started
T02 << 1463204777.82499695 semilocal (4024.26661s) stopped
T02 >> 1463204777.89323401 redistribute (2040.93589s) started
T02 << 1463204778.88524604 redistribute (2041.92790s) stopped
T02 >> 1463204778.88544512 libvdwxc nonlocal (13801.24118s) started
T02 << 1463204797.62629199 libvdwxc nonlocal (13819.98203s) stopped
T02 >> 1463204797.62637806 redistribute (2041.92794s) started
T02 << 1463204799.31861806 redistribute (2043.62018s) stopped
T02 << 1463204799.32053995 van der Waals (20019.51031s) stopped
T02 << 1463204799.73335195 XC 3D grid (20689.37926s) stopped
T02 >> 1463204799.73340392 Poisson (3592.39835s) started
T02 << 1463204804.09554505 Poisson (3596.76049s) stopped
T02 >> 1463204804.09564900 Hartree integrate/restrict (284.60827s) started
T02 << 1463204804.13730693 Hartree integrate/restrict (284.64992s) stopped
T02 >> 1463204804.13735390 Hartree integrate/restrict (284.64995s) started
T02 << 1463204804.47406793 Hartree integrate/restrict (284.98667s) stopped
T02 >> 1463204804.47415590 Atomic (8485.23868s) started
T02 >> 1463204804.47793102 XC Correction (0.02806s) started
T02 << 1463204804.47796297 XC Correction (0.02809s) stopped
T02 << 1463204818.26902294 Atomic (8499.03355s) stopped
T02 >> 1463204818.26920104 Communicate (7843.58288s) started
T02 << 1463204833.34884501 Communicate (7858.66252s) stopped
T02 << 1463204833.34888911 Hamiltonian (40947.20833s) stopped
T02 >> 1463204833.34891796 LCAO eigensolver (64042.77410s) started
T02 >> 1463204833.34893203 Potential matrix (1325.55831s) started
T02 << 1463204834.77801108 Potential matrix (1326.98739s) stopped
T02 >> 1463204834.77811193 DistributedAtomicCorrection (743.73233s) started
T02 << 1463204835.62638402 DistributedAtomicCorrection (744.58060s) stopped
T02 >> 1463204835.62653208 Distribute overlap matrix (6909.50987s) started
T02 >> 1463204835.62655807 blocked summation (5844.11874s) started
T02 << 1463204843.45021009 blocked summation (5851.94239s) stopped
T02 >> 1463204843.46022892 Scalapack redistribute (1056.47228s) started
T02 << 1463204843.73927999 Scalapack redistribute (1056.75133s) stopped
T02 << 1463204843.73936510 Distribute overlap matrix (6917.62270s) stopped
T02 >> 1463204843.74396396 Blacs Orbital Layouts (52464.68704s) started
T02 >> 1463204843.75179410 General diagonalize (52182.77509s) started
T02 << 1463204901.88240600 General diagonalize (52240.90571s) stopped
T02 >> 1463204901.88245797 Redistribute coefs (4.62719s) started
T02 << 1463204901.88763309 Redistribute coefs (4.63236s) stopped
T02 >> 1463204901.88768411 Send coefs to domains (269.35181s) started
T02 << 1463204902.00417495 Send coefs to domains (269.46830s) stopped
T02 << 1463204902.00440192 Blacs Orbital Layouts (52522.94748s) stopped
T02 >> 1463204902.00445104 Calculate projections (2594.75973s) started
T02 << 1463204904.80310297 Calculate projections (2597.55839s) stopped
T02 << 1463204904.80348802 LCAO eigensolver (64114.22867s) stopped
T02 >> 1463204905.95958304 Density (14152.97693s) started
T02 >> 1463204905.95959902 Pseudo density (11691.45622s) started
T02 >> 1463204905.96238708 Calculate density matrix (10683.33507s) started
T02 << 1463204920.30242205 Calculate density matrix (10697.67511s) stopped
T02 >> 1463204920.30250311 Construct density (993.04859s) started
T02 << 1463204921.63556600 Construct density (994.38165s) stopped
T02 >> 1463204921.65239191 Symmetrize density (0.06145s) started
T02 << 1463204921.65246201 Symmetrize density (0.06152s) stopped
T02 << 1463204921.65476990 Pseudo density (11707.15139s) stopped
T02 >> 1463204921.65483999 Atomic density matrices (2154.75895s) started
T02 << 1463204924.61264491 Atomic density matrices (2157.71676s) stopped
T02 >> 1463204924.61270499 Multipole moments (10.95522s) started
T02 << 1463204924.63044500 Multipole moments (10.97296s) stopped
T02 >> 1463204924.63047099 Normalize (4.76157s) started
T02 << 1463204924.63688207 Normalize (4.76798s) stopped
T02 >> 1463204924.63692904 Mix (290.97973s) started
T02 << 1463204924.96124697 Mix (291.30404s) stopped
T02 << 1463204924.96134305 Density (14171.97869s) stopped
T02 >> 1463204924.96138597 Hamiltonian (40947.20834s) started
T02 >> 1463204924.96140504 vbar (18.15828s) started
T02 << 1463204924.98987007 vbar (18.18675s) stopped
T02 >> 1463204924.99000692 XC 3D grid (20689.37930s) started
T02 >> 1463204925.51481295 van der Waals (20019.51041s) started
T02 >> 1463204925.62267804 semilocal (4024.26672s) started
T02 << 1463204930.94193792 semilocal (4029.58598s) stopped
T02 >> 1463204931.01746702 redistribute (2043.62029s) started
T02 << 1463204932.08676100 redistribute (2044.68958s) stopped
T02 >> 1463204932.08695507 libvdwxc nonlocal (13819.98209s) started
T02 << 1463204951.04621601 libvdwxc nonlocal (13838.94135s) stopped
T02 >> 1463204951.04629397 redistribute (2044.68962s) started
T02 << 1463204952.88819599 redistribute (2046.53152s) stopped
T02 << 1463204952.89007902 van der Waals (20046.88567s) stopped
T02 << 1463204953.30310798 XC 3D grid (20717.69240s) stopped
T02 >> 1463204953.30316091 Poisson (3596.76057s) started
T02 << 1463204957.77466202 Poisson (3601.23207s) stopped
T02 >> 1463204957.77475810 Hartree integrate/restrict (284.98671s) started
T02 << 1463204957.82250690 Hartree integrate/restrict (285.03445s) stopped
T02 >> 1463204957.82256794 Hartree integrate/restrict (285.03449s) started
T02 << 1463204958.15324807 Hartree integrate/restrict (285.36517s) stopped
T02 >> 1463204958.15336394 Atomic (8499.03358s) started
T02 >> 1463204958.15712094 XC Correction (0.02810s) started
T02 << 1463204958.15714693 XC Correction (0.02813s) stopped
T02 << 1463204971.94433403 Atomic (8512.82455s) stopped
T02 >> 1463204971.94449401 Communicate (7858.66255s) started
T02 << 1463204987.04755712 Communicate (7873.76561s) stopped
T02 << 1463204987.04760098 Hamiltonian (41009.29456s) stopped
T02 >> 1463204987.04762793 LCAO eigensolver (64114.22869s) started
T02 >> 1463204987.04764295 Potential matrix (1326.98745s) started
T02 << 1463204988.47681189 Potential matrix (1328.41662s) stopped
T02 >> 1463204988.47691607 DistributedAtomicCorrection (744.58065s) started
T02 << 1463204989.34047508 DistributedAtomicCorrection (745.44421s) stopped
T02 >> 1463204989.34062099 Distribute overlap matrix (6917.62272s) started
T02 >> 1463204989.34064698 blocked summation (5851.94243s) started
T02 << 1463204997.18118405 blocked summation (5859.78296s) stopped
T02 >> 1463204997.19090509 Scalapack redistribute (1056.75137s) started
T02 << 1463204997.46635103 Scalapack redistribute (1057.02682s) stopped
T02 << 1463204997.46643901 Distribute overlap matrix (6925.74853s) stopped
T02 >> 1463204997.47104907 Blacs Orbital Layouts (52522.94750s) started
T02 >> 1463204997.47911692 General diagonalize (52240.90575s) started
T02 << 1463205055.16601396 General diagonalize (52298.59265s) stopped
T02 >> 1463205055.16605806 Redistribute coefs (4.63240s) started
T02 << 1463205055.17125106 Redistribute coefs (4.63760s) stopped
T02 >> 1463205055.17129111 Send coefs to domains (269.46835s) started
T02 << 1463205055.27879596 Send coefs to domains (269.57586s) stopped
T02 << 1463205055.27913094 Blacs Orbital Layouts (52580.75558s) stopped
T02 >> 1463205055.27916908 Calculate projections (2597.55845s) started
T02 << 1463205058.08586788 Calculate projections (2600.36515s) stopped
T02 << 1463205058.08628988 LCAO eigensolver (64185.26735s) stopped
T02 >> 1463205059.23217702 Density (14171.97871s) started
T02 >> 1463205059.23221898 Pseudo density (11707.15145s) started
T02 >> 1463205059.23471403 Calculate density matrix (10697.67516s) started
T02 << 1463205073.63191700 Calculate density matrix (10712.07236s) stopped
T02 >> 1463205073.63197088 Construct density (994.38171s) started
T02 << 1463205074.95847297 Construct density (995.70821s) stopped
T02 >> 1463205074.97291493 Symmetrize density (0.06154s) started
T02 << 1463205074.97296906 Symmetrize density (0.06159s) stopped
T02 << 1463205074.97491789 Pseudo density (11722.89415s) stopped
T02 >> 1463205074.97497392 Atomic density matrices (2157.71679s) started
T02 << 1463205077.91339111 Atomic density matrices (2160.65521s) stopped
T02 >> 1463205077.91344404 Multipole moments (10.97297s) started
T02 << 1463205077.93117309 Multipole moments (10.99070s) stopped
T02 >> 1463205077.93119788 Normalize (4.76802s) started
T02 << 1463205077.93723202 Normalize (4.77405s) stopped
T02 >> 1463205077.93728209 Mix (291.30414s) started
T02 << 1463205078.32240105 Mix (291.68926s) stopped
T02 << 1463205078.32244897 Density (14191.06898s) stopped
T02 >> 1463205078.32247400 Hamiltonian (41009.29457s) started
T02 >> 1463205078.32248807 vbar (18.18682s) started
T02 << 1463205078.34540701 vbar (18.20974s) stopped
T02 >> 1463205078.34552908 XC 3D grid (20717.69244s) started
T02 >> 1463205078.80705595 van der Waals (20046.88575s) started
T02 >> 1463205078.91473389 semilocal (4029.58612s) started
T02 << 1463205084.38187695 semilocal (4035.05326s) stopped
T02 >> 1463205084.44687200 redistribute (2046.53161s) started
T02 << 1463205085.38132405 redistribute (2047.46606s) stopped
T02 >> 1463205085.38146496 libvdwxc nonlocal (13838.94140s) started
T02 << 1463205104.16263294 libvdwxc nonlocal (13857.72257s) stopped
T02 >> 1463205104.16270208 redistribute (2047.46610s) started
T02 << 1463205106.05474591 redistribute (2049.35814s) stopped
T02 << 1463205106.05682111 van der Waals (20074.13552s) stopped
T02 << 1463205106.47342801 XC 3D grid (20745.82034s) stopped
T02 >> 1463205106.47349095 Poisson (3601.23214s) started
T02 << 1463205110.90076494 Poisson (3605.65941s) stopped
T02 >> 1463205110.90086389 Hartree integrate/restrict (285.36522s) started
T02 << 1463205110.93725300 Hartree integrate/restrict (285.40161s) stopped
T02 >> 1463205110.93730402 Hartree integrate/restrict (285.40164s) started
T02 << 1463205111.28903794 Hartree integrate/restrict (285.75338s) stopped
T02 >> 1463205111.28913808 Atomic (8512.82458s) started
T02 >> 1463205111.29233098 XC Correction (0.02814s) started
T02 << 1463205111.29234910 XC Correction (0.02816s) stopped
T02 << 1463205125.08776402 Atomic (8526.62321s) stopped
T02 >> 1463205125.08789492 Communicate (7873.76564s) started
T02 << 1463205139.95920300 Communicate (7888.63695s) stopped
T02 << 1463205139.95923805 Hamiltonian (41070.93133s) stopped
T02 >> 1463205139.95926189 LCAO eigensolver (64185.26737s) started
T02 >> 1463205139.95927501 Potential matrix (1328.41668s) started
T02 << 1463205141.39356995 Potential matrix (1329.85097s) stopped
T02 >> 1463205141.39364409 DistributedAtomicCorrection (745.44425s) started
T02 << 1463205142.23014688 DistributedAtomicCorrection (746.28075s) stopped
T02 >> 1463205142.23024607 Distribute overlap matrix (6925.74855s) started
T02 >> 1463205142.23026800 blocked summation (5859.78300s) started
T02 << 1463205150.14491010 blocked summation (5867.69765s) stopped
T02 >> 1463205150.15524292 Scalapack redistribute (1057.02686s) started
T02 << 1463205150.44406700 Scalapack redistribute (1057.31569s) stopped
T02 << 1463205150.44415998 Distribute overlap matrix (6933.96246s) stopped
T02 >> 1463205150.44818497 Blacs Orbital Layouts (52580.75560s) started
T02 >> 1463205150.45594001 General diagonalize (52298.59268s) started
T02 << 1463205208.02361488 General diagonalize (52356.16035s) stopped
T02 >> 1463205208.02365708 Redistribute coefs (4.63763s) started
T02 << 1463205208.02831697 Redistribute coefs (4.64229s) stopped
T02 >> 1463205208.02835608 Send coefs to domains (269.57589s) started
T02 << 1463205208.25862503 Send coefs to domains (269.80616s) stopped
T02 << 1463205208.25885701 Blacs Orbital Layouts (52638.56627s) stopped
T02 >> 1463205208.25890088 Calculate projections (2600.36520s) started
T02 << 1463205211.06405497 Calculate projections (2603.17035s) stopped
T02 << 1463205211.06440496 LCAO eigensolver (64256.37252s) stopped
T02 >> 1463205212.21381807 Density (14191.06900s) started
T02 >> 1463205212.21383405 Pseudo density (11722.89420s) started
T02 >> 1463205212.21603703 Calculate density matrix (10712.07240s) started
T02 << 1463205226.62711000 Calculate density matrix (10726.48347s) stopped
T02 >> 1463205226.62718391 Construct density (995.70826s) started
T02 << 1463205227.95006204 Construct density (997.03114s) stopped
T02 >> 1463205227.96452498 Symmetrize density (0.06161s) started
T02 << 1463205227.96458101 Symmetrize density (0.06166s) stopped
T02 << 1463205227.96652293 Pseudo density (11738.64689s) stopped
T02 >> 1463205227.96657610 Atomic density matrices (2160.65523s) started
T02 << 1463205230.85894608 Atomic density matrices (2163.54760s) stopped
T02 >> 1463205230.85899806 Multipole moments (10.99072s) started
T02 << 1463205230.87712193 Multipole moments (11.00884s) stopped
T02 >> 1463205230.87714696 Normalize (4.77409s) started
T02 << 1463205230.88363910 Normalize (4.78058s) stopped
T02 >> 1463205230.88373899 Mix (291.68930s) started
T02 << 1463205231.31546211 Mix (292.12103s) stopped
T02 << 1463205231.31550598 Density (14210.17068s) stopped
T02 >> 1463205231.31552792 Hamiltonian (41070.93135s) started
T02 >> 1463205231.31554294 vbar (18.20981s) started
T02 << 1463205231.34280396 vbar (18.23707s) stopped
T02 >> 1463205231.34294105 XC 3D grid (20745.82040s) started
T02 >> 1463205231.78552294 van der Waals (20074.13563s) started
T02 >> 1463205231.89179492 semilocal (4035.05333s) started
T02 << 1463205237.35598612 semilocal (4040.51752s) stopped
T02 >> 1463205237.42108107 redistribute (2049.35823s) started
T02 << 1463205238.38493705 redistribute (2050.32208s) stopped
T02 >> 1463205238.38508201 libvdwxc nonlocal (13857.72262s) started
T02 << 1463205256.81640601 libvdwxc nonlocal (13876.15394s) stopped
T02 >> 1463205256.81646299 redistribute (2050.32212s) started
T02 << 1463205258.61851907 redistribute (2052.12417s) stopped
T02 << 1463205258.61991310 van der Waals (20100.97002s) stopped
T02 << 1463205259.03335094 XC 3D grid (20773.51081s) stopped
T02 >> 1463205259.03339410 Poisson (3605.65949s) started
T02 << 1463205263.44791889 Poisson (3610.07401s) stopped
T02 >> 1463205263.44800305 Hartree integrate/restrict (285.75342s) started
T02 << 1463205263.48508310 Hartree integrate/restrict (285.79050s) stopped
T02 >> 1463205263.48513794 Hartree integrate/restrict (285.79054s) started
T02 << 1463205263.84973001 Hartree integrate/restrict (286.15513s) stopped
T02 >> 1463205263.84982610 Atomic (8526.62323s) started
T02 >> 1463205263.85279799 XC Correction (0.02817s) started
T02 << 1463205263.85281610 XC Correction (0.02819s) stopped
T02 << 1463205277.52305889 Atomic (8540.29646s) stopped
T02 >> 1463205277.52318692 Communicate (7888.63697s) started
T02 << 1463205292.11454892 Communicate (7903.22834s) stopped
T02 << 1463205292.11457610 Hamiltonian (41131.73039s) stopped
T02 >> 1463205292.11459589 LCAO eigensolver (64256.37253s) started
T02 >> 1463205292.11461210 Potential matrix (1329.85102s) started
T02 << 1463205293.53544688 Potential matrix (1331.27185s) stopped
T02 >> 1463205293.53551507 DistributedAtomicCorrection (746.28079s) started
T02 << 1463205294.36052203 DistributedAtomicCorrection (747.10580s) stopped
T02 >> 1463205294.36059999 Distribute overlap matrix (6933.96247s) started
T02 >> 1463205294.36062598 blocked summation (5867.69768s) started
T02 << 1463205302.30454993 blocked summation (5875.64160s) stopped
T02 >> 1463205302.31512809 Scalapack redistribute (1057.31574s) started
T02 << 1463205302.60765791 Scalapack redistribute (1057.60827s) stopped
T02 << 1463205302.60775208 Distribute overlap matrix (6942.20963s) stopped
T02 >> 1463205302.61186910 Blacs Orbital Layouts (52638.56629s) started
T02 >> 1463205302.61970210 General diagonalize (52356.16039s) started
T02 << 1463205356.81126809 General diagonalize (52410.35196s) stopped
T02 >> 1463205356.81131196 Redistribute coefs (4.64232s) started
T02 << 1463205356.81579089 Redistribute coefs (4.64680s) stopped
T02 >> 1463205356.81583190 Send coefs to domains (269.80620s) started
T02 << 1463205357.11258698 Send coefs to domains (270.10296s) stopped
T02 << 1463205357.11284995 Blacs Orbital Layouts (52693.06727s) stopped
T02 >> 1463205357.11289692 Calculate projections (2603.17040s) started
T02 << 1463205359.91279197 Calculate projections (2605.97030s) stopped
T02 << 1463205359.91311002 LCAO eigensolver (64324.17105s) stopped
T02 << 1463205361.06480789 SCF-cycle (120790.28576s) stopped
T02 >> 1463205365.50180006 Force calculation (15806.83253s) started
T02 >> 1463205365.50183296 LCAO forces (12724.70555s) started
T02 >> 1463205365.50216508 Initial (0.00411s) started
T02 << 1463205365.50217605 Initial (0.00412s) stopped
T02 >> 1463205365.51014590 Get density matrix (6770.80749s) started
T02 << 1463205374.75919390 Get density matrix (6780.05654s) stopped
T02 >> 1463205374.75925589 Potential (1752.88795s) started
T02 << 1463205384.39133406 Potential (1762.52003s) stopped
T02 >> 1463205384.39139199 Get density matrix (6780.05659s) started
T02 << 1463205412.54813504 Get density matrix (6808.21333s) stopped
T02 >> 1463205412.54821491 Prepare TCI loop (537.91723s) started
T02 >> 1463205412.54871893 Get neighbors (398.54890s) started
T02 << 1463205414.66289806 Get neighbors (400.66308s) stopped
T02 >> 1463205414.66329098 broadcast dH (139.15406s) started
T02 << 1463205416.20970607 broadcast dH (140.70047s) stopped
T02 << 1463205416.20975089 Prepare TCI loop (541.57877s) stopped
T02 >> 1463205416.20976901 Not so complicated loop (1174.11451s) started
T02 << 1463205422.63066006 Not so complicated loop (1180.53540s) stopped
T02 >> 1463205422.75573611 Complicated loop (2460.47744s) started
T02 << 1463205436.25440907 Complicated loop (2473.97612s) stopped
T02 >> 1463205436.27065706 Wait for sum (0.01992s) started
T02 << 1463205436.27075505 Wait for sum (0.02002s) stopped
T02 << 1463205436.27077103 LCAO forces (12795.47449s) stopped
T02 << 1463205453.61941695 Force calculation (15894.95014s) stopped
T02 >> 1463205453.63857698 Initialization (28086.63037s) started
T02 << 1463205453.63876891 Initialization (28086.63056s) stopped
T02 >> 1463205453.63901496 Initialization (28086.63058s) started
T02 << 1463205453.63915110 Initialization (28086.63072s) stopped
T02 >> 1463205453.63928199 Initialization (28086.63073s) started
T02 << 1463205453.63941503 Initialization (28086.63086s) stopped
T02 >> 1463205474.01434898 Initialization (28086.63088s) started
T02 >> 1463205474.11861110 Basic WFS set positions (28.80546s) started
T02 >> 1463205474.11863589 Redistribute (0.06776s) started
T02 << 1463205474.11877298 Redistribute (0.06790s) stopped
T02 << 1463205474.31116700 Basic WFS set positions (28.99802s) stopped
T02 >> 1463205474.31122494 Basis functions set positions (428.55160s) started
T02 << 1463205476.88694501 Basis functions set positions (431.12732s) stopped
T02 >> 1463205476.89080095 TCI: Calculate S, T, P (4051.57238s) started
T02 << 1463205501.40613389 TCI: Calculate S, T, P (4076.08772s) stopped
T02 >> 1463205501.40625000 blocked summation (8609.13817s) started
T02 << 1463205563.51310205 blocked summation (8671.24502s) stopped
T02 >> 1463205563.52278495 Scalapack redistribute (904.37217s) started
T02 << 1463205570.54623389 Scalapack redistribute (911.39562s) stopped
T02 >> 1463205570.54712105 blocked summation (8671.24506s) started
T02 << 1463205571.65588188 blocked summation (8672.35382s) stopped
T02 >> 1463205571.66587710 Scalapack redistribute (911.39568s) started
T02 << 1463205571.95529103 Scalapack redistribute (911.68509s) stopped
T02 >> 1463205571.95720506 Redistribute (0.28869s) started
T02 << 1463205571.95799589 Redistribute (0.28948s) stopped
T02 >> 1463205573.92704701 Redistribute (0.28950s) started
T02 << 1463205573.92770290 Redistribute (0.29016s) stopped
T02 >> 1463205573.94079494 LCAO WFS Initialize (13691.80143s) started
T02 >> 1463205573.94086289 Density initialize from wavefunctions (2630.43109s) started
T02 >> 1463205573.94763303 Calculate density matrix (1803.91486s) started
T02 << 1463205583.85858989 Calculate density matrix (1813.82582s) stopped
T02 >> 1463205583.85867500 Construct density (241.06448s) started
T02 << 1463205585.19060206 Construct density (242.39641s) stopped
T02 >> 1463205585.20498800 Symmetrize density (0.01471s) started
T02 << 1463205585.20504308 Symmetrize density (0.01477s) stopped
T02 << 1463205588.35065103 Density initialize from wavefunctions (2644.84088s) stopped
T02 >> 1463205588.35107708 Hamiltonian (11060.32449s) started
T02 >> 1463205588.35109806 vbar (4.39572s) started
T02 << 1463205588.37205696 vbar (4.41668s) stopped
T02 >> 1463205588.37216306 XC 3D grid (5056.42514s) started
T02 >> 1463205588.86372590 van der Waals (4892.32414s) started
T02 >> 1463205588.96738005 semilocal (993.19152s) started
T02 << 1463205594.41538811 semilocal (998.63953s) stopped
T02 >> 1463205594.48400211 redistribute (486.04784s) started
T02 << 1463205595.40465903 redistribute (486.96850s) stopped
T02 >> 1463205595.40470409 libvdwxc nonlocal (3380.93844s) started
T02 << 1463205613.79648709 libvdwxc nonlocal (3399.33022s) stopped
T02 >> 1463205613.79654288 redistribute (486.96853s) started
T02 << 1463205615.76590991 redistribute (488.93790s) stopped
T02 << 1463205615.76702595 van der Waals (4919.22744s) stopped
T02 << 1463205616.18968010 XC 3D grid (5084.24266s) stopped
T02 >> 1463205616.18972206 Poisson (1810.04277s) started
T02 << 1463205625.63776898 Poisson (1819.49081s) stopped
T02 >> 1463205625.63784909 Hartree integrate/restrict (70.00313s) started
T02 << 1463205625.67845988 Hartree integrate/restrict (70.04374s) stopped
T02 >> 1463205625.67850709 Hartree integrate/restrict (70.04377s) started
T02 << 1463205626.00564790 Hartree integrate/restrict (70.37091s) stopped
T02 >> 1463205626.00573492 Atomic (2158.17779s) started
T02 >> 1463205626.01068306 XC Correction (0.00720s) started
T02 << 1463205626.01071191 XC Correction (0.00723s) stopped
T02 << 1463205639.61945009 Atomic (2171.79151s) stopped
T02 >> 1463205639.61972189 Communicate (1961.18476s) started
T02 << 1463205655.79841089 Communicate (1977.36345s) stopped
T02 << 1463205655.79844093 Hamiltonian (11127.77185s) stopped
T02 << 1463205655.79845405 LCAO WFS Initialize (13773.65909s) stopped
T02 << 1463205655.81141591 Initialization (28268.42795s) stopped
T02 >> 1463205655.84178805 SCF-cycle (120790.28578s) started
T02 >> 1463205655.84186006 LCAO eigensolver (64324.17107s) started
T02 >> 1463205655.84187508 Potential matrix (1331.27189s) started
T02 << 1463205657.25942707 Potential matrix (1332.68944s) stopped
T02 >> 1463205657.25951409 DistributedAtomicCorrection (747.10583s) started
T02 << 1463205658.09647703 DistributedAtomicCorrection (747.94279s) stopped
T02 >> 1463205658.09662795 Distribute overlap matrix (6942.20964s) started
T02 >> 1463205658.09665608 blocked summation (5875.64163s) started
T02 << 1463205666.34073710 blocked summation (5883.88571s) stopped
T02 >> 1463205666.35023594 Scalapack redistribute (1057.60833s) started
T02 << 1463205666.63931608 Scalapack redistribute (1057.89741s) stopped
T02 << 1463205666.63937306 Distribute overlap matrix (6950.75238s) stopped
T02 >> 1463205666.64387393 Blacs Orbital Layouts (52693.06729s) started
T02 >> 1463205666.65228701 General diagonalize (52410.35199s) started
T02 << 1463205725.17247009 General diagonalize (52468.87217s) stopped
T02 >> 1463205725.17252302 Redistribute coefs (4.64683s) started
T02 << 1463205725.17782307 Redistribute coefs (4.65213s) stopped
T02 >> 1463205725.17787099 Send coefs to domains (270.10303s) started
T02 << 1463205725.26917291 Send coefs to domains (270.19433s) stopped
T02 << 1463205725.26957798 Blacs Orbital Layouts (52751.69300s) stopped
T02 >> 1463205725.26961398 Calculate projections (2605.97035s) started
T02 << 1463205728.06712508 Calculate projections (2608.76786s) stopped
T02 << 1463205728.06749892 LCAO eigensolver (64396.39670s) stopped
T02 >> 1463205729.14663911 Density (14210.17069s) started
T02 >> 1463205729.14668989 Pseudo density (11738.64693s) started
T02 >> 1463205729.14907193 Calculate density matrix (10726.48352s) started
T02 << 1463205743.49268007 Calculate density matrix (10740.82712s) stopped
T02 >> 1463205743.49274802 Construct density (997.03118s) started
T02 << 1463205744.83257794 Construct density (998.37101s) stopped
T02 >> 1463205744.84926391 Symmetrize density (0.06168s) started
T02 << 1463205744.84933209 Symmetrize density (0.06175s) stopped
T02 << 1463205744.85163999 Pseudo density (11754.35188s) stopped
T02 >> 1463205744.85171199 Atomic density matrices (2163.54763s) started
T02 << 1463205747.71742201 Atomic density matrices (2166.41334s) stopped
T02 >> 1463205747.71748090 Multipole moments (11.00886s) started
T02 << 1463205747.73549604 Multipole moments (11.02688s) stopped
T02 >> 1463205747.73552108 Normalize (4.78065s) started
T02 << 1463205747.74163890 Normalize (4.78677s) stopped
T02 >> 1463205747.74168897 Mix (292.12107s) started
T02 << 1463205748.11978292 Mix (292.49916s) stopped
T02 << 1463205748.11986899 Density (14229.14392s) stopped
T02 >> 1463205748.11990499 Hamiltonian (41131.73041s) started
T02 >> 1463205748.11992097 vbar (18.23715s) started
T02 << 1463205748.15779901 vbar (18.27502s) stopped
T02 >> 1463205748.15787792 XC 3D grid (20773.51084s) started
T02 >> 1463205748.60512996 van der Waals (20100.97006s) started
T02 >> 1463205748.71281910 semilocal (4040.51759s) started
T02 << 1463205754.08429003 semilocal (4045.88906s) stopped
T02 >> 1463205754.15211701 redistribute (2052.12422s) started
T02 << 1463205755.18608189 redistribute (2053.15818s) stopped
T02 >> 1463205755.18627810 libvdwxc nonlocal (13876.15398s) started
T02 << 1463205774.13633490 libvdwxc nonlocal (13895.10404s) stopped
T02 >> 1463205774.13641000 redistribute (2053.15822s) started
T02 << 1463205776.73034310 redistribute (2055.75215s) stopped
T02 << 1463205776.73197007 van der Waals (20129.09690s) stopped
T02 << 1463205777.14444304 XC 3D grid (20802.49740s) stopped
T02 >> 1463205777.14449501 Poisson (3610.07408s) started
T02 << 1463205781.72726488 Poisson (3614.65685s) stopped
T02 >> 1463205781.72737694 Hartree integrate/restrict (286.15517s) started
T02 << 1463205781.76982689 Hartree integrate/restrict (286.19762s) stopped
T02 >> 1463205781.76990795 Hartree integrate/restrict (286.19767s) started
T02 << 1463205782.19272494 Hartree integrate/restrict (286.62049s) stopped
T02 >> 1463205782.19285202 Atomic (8540.29648s) started
T02 >> 1463205782.19759297 XC Correction (0.02821s) started
T02 << 1463205782.19762301 XC Correction (0.02824s) stopped
T02 << 1463205795.83232498 Atomic (8553.93596s) stopped
T02 >> 1463205795.83249903 Communicate (7903.22835s) started
T02 << 1463205812.04198194 Communicate (7919.43784s) stopped
T02 << 1463205812.04201794 Hamiltonian (41195.65252s) stopped
T02 >> 1463205812.04204392 LCAO eigensolver (64396.39672s) started
T02 >> 1463205812.04205799 Potential matrix (1332.68949s) started
T02 << 1463205813.46795511 Potential matrix (1334.11539s) stopped
T02 >> 1463205813.46804595 DistributedAtomicCorrection (747.94283s) started
T02 << 1463205814.32101488 DistributedAtomicCorrection (748.79580s) stopped
T02 >> 1463205814.32116795 Distribute overlap matrix (6950.75239s) started
T02 >> 1463205814.32119393 blocked summation (5883.88575s) started
T02 << 1463205822.49066091 blocked summation (5892.05522s) stopped
T02 >> 1463205822.50159097 Scalapack redistribute (1057.89745s) started
T02 << 1463205822.79338098 Scalapack redistribute (1058.18924s) stopped
T02 << 1463205822.79350495 Distribute overlap matrix (6959.22473s) stopped
T02 >> 1463205822.79807210 Blacs Orbital Layouts (52751.69302s) started
T02 >> 1463205822.80653691 General diagonalize (52468.87222s) started
T02 << 1463205879.08364606 General diagonalize (52525.14933s) stopped
T02 >> 1463205879.08370304 Redistribute coefs (4.65217s) started
T02 << 1463205879.08943009 Redistribute coefs (4.65789s) stopped
T02 >> 1463205879.08948398 Send coefs to domains (270.19437s) started
T02 << 1463205879.19666290 Send coefs to domains (270.30155s) stopped
T02 << 1463205879.19713306 Blacs Orbital Layouts (52808.09208s) stopped
T02 >> 1463205879.19718504 Calculate projections (2608.76792s) started
T02 << 1463205881.99465394 Calculate projections (2611.56539s) stopped
T02 << 1463205881.99502397 LCAO eigensolver (64466.34970s) stopped
T02 >> 1463205883.06888199 Density (14229.14394s) started
T02 >> 1463205883.06889796 Pseudo density (11754.35194s) started
T02 >> 1463205883.07176495 Calculate density matrix (10740.82717s) started
T02 << 1463205897.91446400 Calculate density matrix (10755.66987s) stopped
T02 >> 1463205897.91455889 Construct density (998.37108s) started
T02 << 1463205899.24658895 Construct density (999.70311s) stopped
T02 >> 1463205899.26321602 Symmetrize density (0.06177s) started
T02 << 1463205899.26328492 Symmetrize density (0.06184s) stopped
T02 << 1463205899.26558995 Pseudo density (11770.54863s) stopped
T02 >> 1463205899.26566195 Atomic density matrices (2166.41336s) started
T02 << 1463205902.16583800 Atomic density matrices (2169.31354s) stopped
T02 >> 1463205902.16589689 Multipole moments (11.02689s) started
T02 << 1463205902.18443298 Multipole moments (11.04543s) stopped
T02 >> 1463205902.18445802 Normalize (4.78680s) started
T02 << 1463205902.19179893 Normalize (4.79415s) stopped
T02 >> 1463205902.19184995 Mix (292.49925s) started
T02 << 1463205902.73880291 Mix (293.04620s) stopped
T02 << 1463205902.73884797 Density (14248.81391s) stopped
T02 >> 1463205902.73887396 Hamiltonian (41195.65253s) started
T02 >> 1463205902.73888898 vbar (18.27507s) started
T02 << 1463205902.77678394 vbar (18.31296s) stopped
T02 >> 1463205902.77690196 XC 3D grid (20802.49744s) started
T02 >> 1463205903.27200294 van der Waals (20129.09694s) started
T02 >> 1463205903.37151289 semilocal (4045.88918s) started
T02 << 1463205908.73373294 semilocal (4051.25140s) stopped
T02 >> 1463205908.80482197 redistribute (2055.75221s) started
T02 << 1463205909.80980396 redistribute (2056.75719s) stopped
T02 >> 1463205909.80994511 libvdwxc nonlocal (13895.10409s) started
T02 << 1463205928.12081409 libvdwxc nonlocal (13913.41495s) stopped
T02 >> 1463205928.12088203 redistribute (2056.75723s) started
T02 << 1463205929.96183205 redistribute (2058.59818s) stopped
T02 << 1463205929.96304798 van der Waals (20155.78799s) stopped
T02 << 1463205930.39042807 XC 3D grid (20830.11097s) stopped
T02 >> 1463205930.39046907 Poisson (3614.65693s) started
T02 << 1463205934.97412491 Poisson (3619.24059s) stopped
T02 >> 1463205934.97419190 Hartree integrate/restrict (286.62055s) started
T02 << 1463205935.01211309 Hartree integrate/restrict (286.65847s) stopped
T02 >> 1463205935.01216793 Hartree integrate/restrict (286.65850s) started
T02 << 1463205935.40691710 Hartree integrate/restrict (287.05325s) stopped
T02 >> 1463205935.40700293 Atomic (8553.93598s) started
T02 >> 1463205935.41009593 XC Correction (0.02825s) started
T02 << 1463205935.41011500 XC Correction (0.02827s) stopped
T02 << 1463205949.05410099 Atomic (8567.58308s) stopped
T02 >> 1463205949.05423307 Communicate (7919.43786s) started
T02 << 1463205965.25472403 Communicate (7935.63835s) stopped
T02 << 1463205965.25476193 Hamiltonian (41258.16842s) stopped
T02 >> 1463205965.25478601 LCAO eigensolver (64466.34972s) started
T02 >> 1463205965.25479889 Potential matrix (1334.11544s) started
T02 << 1463205966.69507599 Potential matrix (1335.55572s) stopped
T02 >> 1463205966.69514489 DistributedAtomicCorrection (748.79585s) started
T02 << 1463205967.52370811 DistributedAtomicCorrection (749.62441s) stopped
T02 >> 1463205967.52382898 Distribute overlap matrix (6959.22474s) started
T02 >> 1463205967.52385211 blocked summation (5892.05526s) started
T02 << 1463205975.71316504 blocked summation (5900.24457s) stopped
T02 >> 1463205975.72233605 Scalapack redistribute (1058.18931s) started
T02 << 1463205976.01335001 Scalapack redistribute (1058.48032s) stopped
T02 << 1463205976.01344895 Distribute overlap matrix (6967.71436s) stopped
T02 >> 1463205976.01770401 Blacs Orbital Layouts (52808.09210s) started
T02 >> 1463205976.02588606 General diagonalize (52525.14937s) started
T02 << 1463206032.99472904 General diagonalize (52582.11821s) stopped
T02 >> 1463206032.99478006 Redistribute coefs (4.65793s) started
T02 << 1463206033.00053096 Redistribute coefs (4.66368s) stopped
T02 >> 1463206033.00058293 Send coefs to domains (270.30162s) started
T02 << 1463206033.17230010 Send coefs to domains (270.47334s) stopped
T02 << 1463206033.17288494 Blacs Orbital Layouts (52865.24728s) stopped
T02 >> 1463206033.17293501 Calculate projections (2611.56545s) started
T02 << 1463206035.96970892 Calculate projections (2614.36222s) stopped
T02 << 1463206035.96994710 LCAO eigensolver (64537.06488s) stopped
T02 >> 1463206037.04237008 Density (14248.81392s) started
T02 >> 1463206037.04238701 Pseudo density (11770.54868s) started
T02 >> 1463206037.04526806 Calculate density matrix (10755.66993s) started
T02 << 1463206051.48147798 Calculate density matrix (10770.10614s) stopped
T02 >> 1463206051.48158407 Construct density (999.70317s) started
T02 << 1463206052.81296492 Construct density (1001.03455s) stopped
T02 >> 1463206052.82914495 Symmetrize density (0.06186s) started
T02 << 1463206052.82921290 Symmetrize density (0.06193s) stopped
T02 << 1463206052.83151889 Pseudo density (11786.33781s) stopped
T02 >> 1463206052.83158803 Atomic density matrices (2169.31357s) started
T02 << 1463206055.75737810 Atomic density matrices (2172.23936s) stopped
T02 >> 1463206055.75743699 Multipole moments (11.04545s) started
T02 << 1463206055.77557993 Multipole moments (11.06359s) stopped
T02 >> 1463206055.77560496 Normalize (4.79418s) started
T02 << 1463206055.78287697 Normalize (4.80145s) stopped
T02 >> 1463206055.78293610 Mix (293.04625s) started
T02 << 1463206056.17341495 Mix (293.43672s) stopped
T02 << 1463206056.17347789 Density (14267.94503s) stopped
T02 >> 1463206056.17350793 Hamiltonian (41258.16843s) started
T02 >> 1463206056.17352295 vbar (18.31303s) started
T02 << 1463206056.20550799 vbar (18.34501s) stopped
T02 >> 1463206056.20566893 XC 3D grid (20830.11100s) started
T02 >> 1463206056.65043497 van der Waals (20155.78803s) started
T02 >> 1463206056.75870490 semilocal (4051.25148s) started
T02 << 1463206062.20046401 semilocal (4056.69324s) stopped
T02 >> 1463206062.27003908 redistribute (2058.59824s) started
T02 << 1463206063.19676089 redistribute (2059.52496s) stopped
T02 >> 1463206063.19695711 libvdwxc nonlocal (13913.41500s) started
T02 << 1463206081.51864290 libvdwxc nonlocal (13931.73669s) stopped
T02 >> 1463206081.51872897 redistribute (2059.52500s) started
T02 << 1463206083.09443998 redistribute (2061.10071s) stopped
T02 << 1463206083.09580302 van der Waals (20182.23340s) stopped
T02 << 1463206083.51337004 XC 3D grid (20857.41870s) stopped
T02 >> 1463206083.51342201 Poisson (3619.24064s) started
T02 << 1463206087.88784909 Poisson (3623.61506s) stopped
T02 >> 1463206087.88799000 Hartree integrate/restrict (287.05329s) started
T02 << 1463206087.93045497 Hartree integrate/restrict (287.09576s) stopped
T02 >> 1463206087.93054199 Hartree integrate/restrict (287.09581s) started
T02 << 1463206088.27218699 Hartree integrate/restrict (287.43746s) stopped
T02 >> 1463206088.27227807 Atomic (8567.58311s) started
T02 >> 1463206088.27595496 XC Correction (0.02828s) started
T02 << 1463206088.27597690 XC Correction (0.02830s) stopped
T02 << 1463206101.89108109 Atomic (8581.20191s) stopped
T02 >> 1463206101.89124298 Communicate (7935.63838s) started
T02 << 1463206118.12991691 Communicate (7951.87705s) stopped
T02 << 1463206118.12995410 Hamiltonian (41320.12488s) stopped
T02 >> 1463206118.12998009 LCAO eigensolver (64537.06490s) started
T02 >> 1463206118.12999296 Potential matrix (1335.55575s) started
T02 << 1463206119.56354403 Potential matrix (1336.98930s) stopped
T02 >> 1463206119.56364489 DistributedAtomicCorrection (749.62445s) started
T02 << 1463206120.40088201 DistributedAtomicCorrection (750.46168s) stopped
T02 >> 1463206120.40103698 Distribute overlap matrix (6967.71438s) started
T02 >> 1463206120.40106392 blocked summation (5900.24461s) started
T02 << 1463206128.65579391 blocked summation (5908.49934s) stopped
T02 >> 1463206128.66471291 Scalapack redistribute (1058.48038s) started
T02 << 1463206128.96102810 Scalapack redistribute (1058.77670s) stopped
T02 << 1463206128.96110702 Distribute overlap matrix (6976.27445s) stopped
T02 >> 1463206128.96585608 Blacs Orbital Layouts (52865.24730s) started
T02 >> 1463206128.97436190 General diagonalize (52582.11826s) started
T02 << 1463206183.98687291 General diagonalize (52637.13077s) stopped
T02 >> 1463206183.98691893 Redistribute coefs (4.66372s) started
T02 << 1463206183.99195004 Redistribute coefs (4.66876s) stopped
T02 >> 1463206183.99201107 Send coefs to domains (270.47342s) started
T02 << 1463206184.22853804 Send coefs to domains (270.70994s) stopped
T02 << 1463206184.22896791 Blacs Orbital Layouts (52920.51041s) stopped
T02 >> 1463206184.22900391 Calculate projections (2614.36228s) started
T02 << 1463206187.03246188 Calculate projections (2617.16574s) stopped
T02 << 1463206187.03266811 LCAO eigensolver (64605.96759s) stopped
T02 >> 1463206188.09610701 Density (14267.94504s) started
T02 >> 1463206188.09612107 Pseudo density (11786.33787s) started
T02 >> 1463206188.09881401 Calculate density matrix (10770.10622s) started
T02 << 1463206202.42216706 Calculate density matrix (10784.42957s) stopped
T02 >> 1463206202.42221999 Construct density (1001.03461s) started
T02 << 1463206203.75259209 Construct density (1002.36498s) stopped
T02 >> 1463206203.76685500 Symmetrize density (0.06194s) started
T02 << 1463206203.76691103 Symmetrize density (0.06200s) stopped
T02 << 1463206203.76886702 Pseudo density (11802.01061s) stopped
T02 >> 1463206203.76891994 Atomic density matrices (2172.23939s) started
T02 << 1463206206.70934510 Atomic density matrices (2175.17982s) stopped
T02 >> 1463206206.70939803 Multipole moments (11.06361s) started
T02 << 1463206206.72741890 Multipole moments (11.08163s) stopped
T02 >> 1463206206.72744298 Normalize (4.80150s) started
T02 << 1463206206.73340106 Normalize (4.80745s) stopped
T02 >> 1463206206.73349190 Mix (293.43679s) started
T02 << 1463206207.14247108 Mix (293.84577s) stopped
T02 << 1463206207.14250588 Density (14286.99144s) stopped
T02 >> 1463206207.14253211 Hamiltonian (41320.12489s) started
T02 >> 1463206207.14254808 vbar (18.34511s) started
T02 << 1463206207.16225004 vbar (18.36481s) stopped
T02 >> 1463206207.16232896 XC 3D grid (20857.41874s) started
T02 >> 1463206207.64121699 van der Waals (20182.23348s) started
T02 >> 1463206207.74062490 semilocal (4056.69333s) started
T02 << 1463206213.09435296 semilocal (4062.04706s) stopped
T02 >> 1463206213.16706800 redistribute (2061.10075s) started
T02 << 1463206214.17442989 redistribute (2062.10812s) stopped
T02 >> 1463206214.17457104 libvdwxc nonlocal (13931.73675s) started
T02 << 1463206232.50996709 libvdwxc nonlocal (13950.07214s) stopped
T02 >> 1463206232.51004004 redistribute (2062.10815s) started
T02 << 1463206235.39289498 redistribute (2064.99100s) stopped
T02 << 1463206235.39427590 van der Waals (20209.98653s) stopped
T02 << 1463206235.81713200 XC 3D grid (20886.07354s) stopped
T02 >> 1463206235.81717491 Poisson (3623.61517s) started
T02 << 1463206240.27121711 Poisson (3628.06922s) stopped
T02 >> 1463206240.27131701 Hartree integrate/restrict (287.43749s) started
T02 << 1463206240.31439400 Hartree integrate/restrict (287.48057s) stopped
T02 >> 1463206240.31444407 Hartree integrate/restrict (287.48060s) started
T02 << 1463206240.68031693 Hartree integrate/restrict (287.84648s) stopped
T02 >> 1463206240.68040395 Atomic (8581.20194s) started
T02 >> 1463206240.68403006 XC Correction (0.02832s) started
T02 << 1463206240.68405008 XC Correction (0.02834s) stopped
T02 << 1463206254.10456395 Atomic (8594.62610s) stopped
T02 >> 1463206254.10472488 Communicate (7951.87708s) started
T02 << 1463206270.30604100 Communicate (7968.07839s) stopped
T02 << 1463206270.30608201 Hamiltonian (41383.28844s) stopped
T02 >> 1463206270.30610991 LCAO eigensolver (64605.96761s) started
T02 >> 1463206270.30612397 Potential matrix (1336.98936s) started
T02 << 1463206271.72564411 Potential matrix (1338.40888s) stopped
T02 >> 1463206271.72574997 DistributedAtomicCorrection (750.46173s) started
T02 << 1463206272.55111599 DistributedAtomicCorrection (751.28709s) stopped
T02 >> 1463206272.55126691 Distribute overlap matrix (6976.27446s) started
T02 >> 1463206272.55129194 blocked summation (5908.49937s) started
T02 << 1463206280.76312304 blocked summation (5916.71121s) stopped
T02 >> 1463206280.77294707 Scalapack redistribute (1058.77674s) started
T02 << 1463206281.06215596 Scalapack redistribute (1059.06595s) stopped
T02 << 1463206281.06226993 Distribute overlap matrix (6984.78546s) stopped
T02 >> 1463206281.06704998 Blacs Orbital Layouts (52920.51043s) started
T02 >> 1463206281.07517695 General diagonalize (52637.13080s) started
T02 << 1463206337.21618700 General diagonalize (52693.27181s) stopped
T02 >> 1463206337.21623898 Redistribute coefs (4.66880s) started
T02 << 1463206337.22151399 Redistribute coefs (4.67408s) stopped
T02 >> 1463206337.22156096 Send coefs to domains (270.70998s) started
T02 << 1463206337.50785995 Send coefs to domains (270.99628s) stopped
T02 << 1463206337.50830102 Blacs Orbital Layouts (52976.95169s) stopped
T02 >> 1463206337.50834608 Calculate projections (2617.16578s) started
T02 << 1463206340.30590510 Calculate projections (2619.96334s) stopped
T02 << 1463206340.30625296 LCAO eigensolver (64675.96775s) stopped
T02 << 1463206341.37259007 SCF-cycle (121475.81658s) stopped
T02 >> 1463206345.88245106 Force calculation (15894.95017s) started
T02 >> 1463206345.88248992 LCAO forces (12795.47450s) started
T02 >> 1463206345.88284302 Initial (0.00413s) started
T02 << 1463206345.88285398 Initial (0.00414s) stopped
T02 >> 1463206345.89062810 Get density matrix (6808.21338s) started
T02 << 1463206355.07936192 Get density matrix (6817.40211s) stopped
T02 >> 1463206355.07943392 Potential (1762.52007s) started
T02 << 1463206364.68206692 Potential (1772.12270s) stopped
T02 >> 1463206364.68213201 Get density matrix (6817.40217s) started
T02 << 1463206392.82526898 Get density matrix (6845.54531s) stopped
T02 >> 1463206392.82534695 Prepare TCI loop (541.57878s) started
T02 >> 1463206392.82588410 Get neighbors (400.66313s) started
T02 << 1463206395.28290796 Get neighbors (403.12015s) stopped
T02 >> 1463206395.28337693 broadcast dH (140.70050s) started
T02 << 1463206396.47395492 broadcast dH (141.89108s) stopped
T02 << 1463206396.47400308 Prepare TCI loop (545.22743s) stopped
T02 >> 1463206396.47402406 Not so complicated loop (1180.53543s) started
T02 << 1463206403.24361992 Not so complicated loop (1187.30503s) stopped
T02 >> 1463206403.39773893 Complicated loop (2473.97615s) started
T02 << 1463206417.52723408 Complicated loop (2488.10564s) stopped
T02 >> 1463206417.54077411 Wait for sum (0.02004s) started
T02 << 1463206417.54086590 Wait for sum (0.02013s) stopped
T02 << 1463206417.54088092 LCAO forces (12867.13289s) stopped
T02 << 1463206435.18171597 Force calculation (15984.24943s) stopped
T02 >> 1463206435.20368505 Initialization (28268.42797s) started
T02 << 1463206435.20388699 Initialization (28268.42817s) stopped
T02 >> 1463206435.20427608 Initialization (28268.42819s) started
T02 << 1463206435.20441604 Initialization (28268.42833s) stopped
T02 >> 1463206435.20455003 Initialization (28268.42834s) started
T02 << 1463206435.20469189 Initialization (28268.42848s) stopped
T02 >> 1463206455.58969212 Initialization (28268.42850s) started
T02 >> 1463206455.63415003 Basic WFS set positions (28.99805s) started
T02 >> 1463206455.63417912 Redistribute (0.06791s) started
T02 << 1463206455.63841391 Redistribute (0.07215s) stopped
T02 << 1463206455.83285499 Basic WFS set positions (29.19675s) stopped
T02 >> 1463206455.83292794 Basis functions set positions (431.12735s) started
T02 << 1463206458.37779307 Basis functions set positions (433.67221s) stopped
T02 >> 1463206458.38251495 TCI: Calculate S, T, P (4076.08775s) started
T02 << 1463206484.01862693 TCI: Calculate S, T, P (4101.72386s) stopped
T02 >> 1463206484.01877904 blocked summation (8672.35385s) started
T02 << 1463206543.00414109 blocked summation (8731.33921s) stopped
T02 >> 1463206543.01297307 Scalapack redistribute (911.68513s) started
T02 << 1463206545.03647304 Scalapack redistribute (913.70863s) stopped
T02 >> 1463206545.03752995 blocked summation (8731.33927s) started
T02 << 1463206546.05076408 blocked summation (8732.35250s) stopped
T02 >> 1463206546.06048107 Scalapack redistribute (913.70867s) started
T02 << 1463206546.35119200 Scalapack redistribute (913.99938s) stopped
T02 >> 1463206546.35335803 Redistribute (0.29017s) started
T02 << 1463206546.35427189 Redistribute (0.29109s) stopped
T02 >> 1463206548.42058492 Redistribute (0.29110s) started
T02 << 1463206548.42149591 Redistribute (0.29201s) stopped
T02 >> 1463206548.43693709 LCAO WFS Initialize (13773.65911s) started
T02 >> 1463206548.43701911 Density initialize from wavefunctions (2644.84091s) started
T02 >> 1463206548.44192910 Calculate density matrix (1813.82588s) started
T02 << 1463206558.38423109 Calculate density matrix (1823.76819s) stopped
T02 >> 1463206558.38430190 Construct density (242.39647s) started
T02 << 1463206559.71183896 Construct density (243.72401s) stopped
T02 >> 1463206559.72573090 Symmetrize density (0.01478s) started
T02 << 1463206559.72580194 Symmetrize density (0.01485s) stopped
T02 << 1463206562.90382910 Density initialize from wavefunctions (2659.30772s) stopped
T02 >> 1463206562.90430403 Hamiltonian (11127.77187s) started
T02 >> 1463206562.90432811 vbar (4.41674s) started
T02 << 1463206562.93641210 vbar (4.44882s) stopped
T02 >> 1463206562.93650198 XC 3D grid (5084.24269s) started
T02 >> 1463206563.39851594 van der Waals (4919.22749s) started
T02 >> 1463206563.50252795 semilocal (998.63963s) started
T02 << 1463206568.96784711 semilocal (1004.10494s) stopped
T02 >> 1463206569.03761792 redistribute (488.93793s) started
T02 << 1463206569.95941901 redistribute (489.85974s) stopped
T02 >> 1463206569.95947003 libvdwxc nonlocal (3399.33026s) started
T02 << 1463206588.71071601 libvdwxc nonlocal (3418.08151s) stopped
T02 >> 1463206588.71076989 redistribute (489.85977s) started
T02 << 1463206590.36550593 redistribute (491.51451s) stopped
T02 << 1463206590.36653805 van der Waals (4946.19551s) stopped
T02 << 1463206590.79404306 XC 3D grid (5112.10023s) stopped
T02 >> 1463206590.79409289 Poisson (1819.49087s) started
T02 << 1463206600.51986599 Poisson (1829.21664s) stopped
T02 >> 1463206600.51992607 Hartree integrate/restrict (70.37095s) started
T02 << 1463206600.56232905 Hartree integrate/restrict (70.41336s) stopped
T02 >> 1463206600.56238699 Hartree integrate/restrict (70.41339s) started
T02 << 1463206600.91410303 Hartree integrate/restrict (70.76511s) stopped
T02 >> 1463206600.91418099 Atomic (2171.79153s) started
T02 >> 1463206600.91850305 XC Correction (0.00724s) started
T02 << 1463206600.91852903 XC Correction (0.00727s) stopped
T02 << 1463206614.68422699 Atomic (2185.56158s) stopped
T02 >> 1463206614.68443298 Communicate (1977.36347s) started
T02 << 1463206630.80113506 Communicate (1993.48017s) stopped
T02 << 1463206630.80117202 Hamiltonian (11195.66874s) stopped
T02 << 1463206630.80118704 LCAO WFS Initialize (13856.02336s) stopped
T02 << 1463206630.81381512 Initialization (28443.65263s) stopped
T02 >> 1463206630.84181690 SCF-cycle (121475.81660s) started
T02 >> 1463206630.84187794 LCAO eigensolver (64675.96777s) started
T02 >> 1463206630.84189200 Potential matrix (1338.40894s) started
T02 << 1463206632.26452088 Potential matrix (1339.83157s) stopped
T02 >> 1463206632.26459193 DistributedAtomicCorrection (751.28714s) started
T02 << 1463206633.14487910 DistributedAtomicCorrection (752.16742s) stopped
T02 >> 1463206633.14499307 Distribute overlap matrix (6984.78548s) started
T02 >> 1463206633.14501595 blocked summation (5916.71124s) started
T02 << 1463206641.44915009 blocked summation (5925.01538s) stopped
T02 >> 1463206641.45823908 Scalapack redistribute (1059.06601s) started
T02 << 1463206641.75580001 Scalapack redistribute (1059.36357s) stopped
T02 << 1463206641.75585103 Distribute overlap matrix (6993.39634s) stopped
T02 >> 1463206641.76092601 Blacs Orbital Layouts (52976.95170s) started
T02 >> 1463206641.76882100 General diagonalize (52693.27186s) started
T02 << 1463206698.76675391 General diagonalize (52750.26979s) stopped
T02 >> 1463206698.76679802 Redistribute coefs (4.67412s) started
T02 << 1463206698.77168894 Redistribute coefs (4.67901s) stopped
T02 >> 1463206698.77172899 Send coefs to domains (270.99636s) started
T02 << 1463206698.88055396 Send coefs to domains (271.10519s) stopped
T02 << 1463206698.88081694 Blacs Orbital Layouts (53034.07159s) stopped
T02 >> 1463206698.88085008 Calculate projections (2619.96340s) started
T02 << 1463206701.73157907 Calculate projections (2622.81413s) stopped
T02 << 1463206701.73176289 LCAO eigensolver (64746.85765s) stopped
T02 >> 1463206702.80201101 Density (14286.99146s) started
T02 >> 1463206702.80202603 Pseudo density (11802.01066s) started
T02 >> 1463206702.80489612 Calculate density matrix (10784.42961s) started
T02 << 1463206717.41754389 Calculate density matrix (10799.04226s) stopped
T02 >> 1463206717.41764092 Construct density (1002.36504s) started
T02 << 1463206718.74817610 Construct density (1003.69557s) stopped
T02 >> 1463206718.76443696 Symmetrize density (0.06202s) started
T02 << 1463206718.76449299 Symmetrize density (0.06207s) stopped
T02 << 1463206718.76679707 Pseudo density (11817.97543s) stopped
T02 >> 1463206718.76685309 Atomic density matrices (2175.17984s) started
T02 << 1463206721.69524002 Atomic density matrices (2178.10823s) stopped
T02 >> 1463206721.69529295 Multipole moments (11.08164s) started
T02 << 1463206721.71356797 Multipole moments (11.09992s) stopped
T02 >> 1463206721.71359301 Normalize (4.80752s) started
T02 << 1463206721.72005892 Normalize (4.81399s) stopped
T02 >> 1463206721.72009802 Mix (293.84580s) started
T02 << 1463206722.07186103 Mix (294.19756s) stopped
T02 << 1463206722.07191610 Density (14306.26136s) stopped
T02 >> 1463206722.07194304 Hamiltonian (41383.28845s) started
T02 >> 1463206722.07195711 vbar (18.36485s) started
T02 << 1463206722.08918905 vbar (18.38208s) stopped
T02 >> 1463206722.08926892 XC 3D grid (20886.07357s) started
T02 >> 1463206722.56874490 van der Waals (20209.98659s) started
T02 >> 1463206722.67630005 semilocal (4062.04714s) started
T02 << 1463206728.14201498 semilocal (4067.51285s) stopped
T02 >> 1463206728.21398306 redistribute (2064.99107s) started
T02 << 1463206729.12500811 redistribute (2065.90210s) stopped
T02 >> 1463206729.12515092 libvdwxc nonlocal (13950.07219s) started
T02 << 1463206747.64439297 libvdwxc nonlocal (13968.59144s) stopped
T02 >> 1463206747.64445996 redistribute (2065.90213s) started
T02 << 1463206749.65621495 redistribute (2067.91389s) stopped
T02 << 1463206749.65755105 van der Waals (20237.07540s) stopped
T02 << 1463206750.07810903 XC 3D grid (20914.06241s) stopped
T02 >> 1463206750.07815695 Poisson (3628.06929s) started
T02 << 1463206754.52713704 Poisson (3632.51827s) stopped
T02 >> 1463206754.52721310 Hartree integrate/restrict (287.84651s) started
T02 << 1463206754.57042789 Hartree integrate/restrict (287.88973s) stopped
T02 >> 1463206754.57048011 Hartree integrate/restrict (287.88976s) started
T02 << 1463206754.95829201 Hartree integrate/restrict (288.27758s) stopped
T02 >> 1463206754.95839095 Atomic (8594.62613s) started
T02 >> 1463206754.96315503 XC Correction (0.02835s) started
T02 << 1463206754.96317601 XC Correction (0.02837s) stopped
T02 << 1463206768.75315690 Atomic (8608.42089s) stopped
T02 >> 1463206768.75332403 Communicate (7968.07842s) started
T02 << 1463206784.89092803 Communicate (7984.21602s) stopped
T02 << 1463206784.89095592 Hamiltonian (41446.10746s) stopped
T02 >> 1463206784.89097905 LCAO eigensolver (64746.85767s) started
T02 >> 1463206784.89099193 Potential matrix (1339.83161s) started
T02 << 1463206786.32972503 Potential matrix (1341.27035s) stopped
T02 >> 1463206786.32982707 DistributedAtomicCorrection (752.16746s) started
T02 << 1463206787.21055603 DistributedAtomicCorrection (753.04819s) stopped
T02 >> 1463206787.21070600 Distribute overlap matrix (6993.39635s) started
T02 >> 1463206787.21073198 blocked summation (5925.01541s) started
T02 << 1463206795.48452997 blocked summation (5933.28921s) stopped
T02 >> 1463206795.49380708 Scalapack redistribute (1059.36361s) started
T02 << 1463206795.79194808 Scalapack redistribute (1059.66175s) stopped
T02 << 1463206795.79204988 Distribute overlap matrix (7001.97769s) stopped
T02 >> 1463206795.79637098 Blacs Orbital Layouts (53034.07162s) started
T02 >> 1463206795.80418611 General diagonalize (52750.26982s) started
T02 << 1463206854.63975406 General diagonalize (52809.10539s) stopped
T02 >> 1463206854.63980794 Redistribute coefs (4.67904s) started
T02 << 1463206854.64499307 Redistribute coefs (4.68422s) stopped
T02 >> 1463206854.64506102 Send coefs to domains (271.10527s) started
T02 << 1463206855.16774607 Send coefs to domains (271.62795s) stopped
T02 << 1463206855.16795707 Blacs Orbital Layouts (53093.44320s) stopped
T02 >> 1463206855.16800594 Calculate projections (2622.81418s) started
T02 << 1463206857.99771690 Calculate projections (2625.64389s) stopped
T02 << 1463206857.99792290 LCAO eigensolver (64819.96462s) stopped
T02 >> 1463206859.08086395 Density (14306.26137s) started
T02 >> 1463206859.08088112 Pseudo density (11817.97547s) started
T02 >> 1463206859.08406401 Calculate density matrix (10799.04234s) started
T02 << 1463206873.43044400 Calculate density matrix (10813.38872s) stopped
T02 >> 1463206873.43050694 Construct density (1003.69562s) started
T02 << 1463206874.75835395 Construct density (1005.02347s) stopped
T02 >> 1463206874.77257991 Symmetrize density (0.06209s) started
T02 << 1463206874.77265000 Symmetrize density (0.06216s) stopped
T02 << 1463206874.77463102 Pseudo density (11833.66922s) stopped
T02 >> 1463206874.77470303 Atomic density matrices (2178.10825s) started
T02 << 1463206877.68930292 Atomic density matrices (2181.02285s) stopped
T02 >> 1463206877.68936205 Multipole moments (11.09994s) started
T02 << 1463206877.70798492 Multipole moments (11.11856s) stopped
T02 >> 1463206877.70800996 Normalize (4.81402s) started
T02 << 1463206877.71445799 Normalize (4.82046s) stopped
T02 >> 1463206877.71461892 Mix (294.19762s) started
T02 << 1463206878.06826997 Mix (294.55127s) stopped
T02 << 1463206878.06840611 Density (14325.24892s) stopped
T02 >> 1463206878.06846595 Hamiltonian (41446.10748s) started
T02 >> 1463206878.06849098 vbar (18.38213s) started
T02 << 1463206878.10119200 vbar (18.41483s) stopped
T02 >> 1463206878.10129595 XC 3D grid (20914.06245s) started
T02 >> 1463206878.59211612 van der Waals (20237.07543s) started
T02 >> 1463206878.69482398 semilocal (4067.51295s) started
T02 << 1463206884.04472494 semilocal (4072.86285s) stopped
T02 >> 1463206884.12231588 redistribute (2067.91395s) started
T02 << 1463206885.16582894 redistribute (2068.95746s) stopped
T02 >> 1463206885.16603088 libvdwxc nonlocal (13968.59148s) started
T02 << 1463206903.72633696 libvdwxc nonlocal (13987.15179s) stopped
T02 >> 1463206903.72641492 redistribute (2068.95750s) started
T02 << 1463206905.32034397 redistribute (2070.55143s) stopped
T02 << 1463206905.32159305 van der Waals (20263.80491s) stopped
T02 << 1463206905.74443698 XC 3D grid (20941.70559s) stopped
T02 >> 1463206905.74448609 Poisson (3632.51833s) started
T02 << 1463206910.08718109 Poisson (3636.86102s) stopped
T02 >> 1463206910.08727288 Hartree integrate/restrict (288.27762s) started
T02 << 1463206910.12713003 Hartree integrate/restrict (288.31747s) stopped
T02 >> 1463206910.12717795 Hartree integrate/restrict (288.31750s) started
T02 << 1463206910.45753598 Hartree integrate/restrict (288.64786s) stopped
T02 >> 1463206910.45762706 Atomic (8608.42092s) started
T02 >> 1463206910.46145010 XC Correction (0.02839s) started
T02 << 1463206910.46148396 XC Correction (0.02842s) stopped
T02 << 1463206924.27763295 Atomic (8622.24092s) stopped
T02 >> 1463206924.27779102 Communicate (7984.21604s) started
T02 << 1463206940.59525108 Communicate (8000.53350s) stopped
T02 << 1463206940.59528089 Hamiltonian (41508.63429s) stopped
T02 >> 1463206940.59530497 LCAO eigensolver (64819.96464s) started
T02 >> 1463206940.59531808 Potential matrix (1341.27041s) started
T02 << 1463206942.01183105 Potential matrix (1342.68692s) stopped
T02 >> 1463206942.01197505 DistributedAtomicCorrection (753.04823s) started
T02 << 1463206942.88989305 DistributedAtomicCorrection (753.92615s) stopped
T02 >> 1463206942.89004207 Distribute overlap matrix (7001.97771s) started
T02 >> 1463206942.89006805 blocked summation (5933.28925s) started
T02 << 1463206951.09480596 blocked summation (5941.49398s) stopped
T02 >> 1463206951.10467792 Scalapack redistribute (1059.66180s) started
T02 << 1463206951.38571095 Scalapack redistribute (1059.94284s) stopped
T02 << 1463206951.38583112 Distribute overlap matrix (7010.47350s) stopped
T02 >> 1463206951.39000010 Blacs Orbital Layouts (53093.44322s) started
T02 >> 1463206951.39800096 General diagonalize (52809.10544s) started
T02 << 1463207011.40044904 General diagonalize (52869.10788s) stopped
T02 >> 1463207011.40049410 Redistribute coefs (4.68428s) started
T02 << 1463207011.40563798 Redistribute coefs (4.68942s) stopped
T02 >> 1463207011.40567589 Send coefs to domains (271.62800s) started
T02 << 1463207011.78256702 Send coefs to domains (272.00489s) stopped
T02 << 1463207011.78287697 Blacs Orbital Layouts (53153.83610s) stopped
T02 >> 1463207011.78291893 Calculate projections (2625.64395s) started
T02 << 1463207014.63363791 Calculate projections (2628.49467s) stopped
T02 << 1463207014.63405991 LCAO eigensolver (64894.00339s) stopped
T02 >> 1463207015.69972491 Density (14325.24894s) started
T02 >> 1463207015.69974089 Pseudo density (11833.66928s) started
T02 >> 1463207015.70249510 Calculate density matrix (10813.38876s) started
T02 << 1463207030.12087989 Calculate density matrix (10827.80715s) stopped
T02 >> 1463207030.12093306 Construct density (1005.02353s) started
T02 << 1463207031.44567490 Construct density (1006.34828s) stopped
T02 >> 1463207031.46162510 Symmetrize density (0.06218s) started
T02 << 1463207031.46168089 Symmetrize density (0.06223s) stopped
T02 << 1463207031.46394396 Pseudo density (11849.43348s) stopped
T02 >> 1463207031.46399903 Atomic density matrices (2181.02289s) started
T02 << 1463207034.31548309 Atomic density matrices (2183.87437s) stopped
T02 >> 1463207034.31553507 Multipole moments (11.11858s) started
T02 << 1463207034.33361602 Multipole moments (11.13666s) stopped
T02 >> 1463207034.33364010 Normalize (4.82059s) started
T02 << 1463207034.34109402 Normalize (4.82804s) stopped
T02 >> 1463207034.34113312 Mix (294.55140s) started
T02 << 1463207034.75083089 Mix (294.96110s) stopped
T02 << 1463207034.75088096 Density (14344.30009s) stopped
T02 >> 1463207034.75090599 Hamiltonian (41508.63431s) started
T02 >> 1463207034.75092006 vbar (18.41489s) started
T02 << 1463207034.77102900 vbar (18.43499s) stopped
T02 >> 1463207034.77113509 XC 3D grid (20941.70563s) started
T02 >> 1463207035.28951001 van der Waals (20263.80493s) started
T02 >> 1463207035.39566994 semilocal (4072.86294s) started
T02 << 1463207040.83314800 semilocal (4078.30042s) stopped
T02 >> 1463207040.89991403 redistribute (2070.55148s) started
T02 << 1463207041.84940290 redistribute (2071.50097s) stopped
T02 >> 1463207041.84954596 libvdwxc nonlocal (13987.15184s) started
T02 << 1463207060.08492398 libvdwxc nonlocal (14005.38722s) stopped
T02 >> 1463207060.08499694 redistribute (2071.50100s) started
T02 << 1463207062.04724503 redistribute (2073.46325s) stopped
T02 << 1463207062.04966688 van der Waals (20290.56509s) stopped
T02 << 1463207062.45967197 XC 3D grid (20969.39417s) stopped
T02 >> 1463207062.45971799 Poisson (3636.86109s) started
T02 << 1463207066.80078912 Poisson (3641.20216s) stopped
T02 >> 1463207066.80088806 Hartree integrate/restrict (288.64790s) started
T02 << 1463207066.83632588 Hartree integrate/restrict (288.68334s) stopped
T02 >> 1463207066.83648300 Hartree integrate/restrict (288.68345s) started
T02 << 1463207067.18457508 Hartree integrate/restrict (289.03154s) stopped
T02 >> 1463207067.18465900 Atomic (8622.24095s) started
T02 >> 1463207067.18769407 XC Correction (0.02844s) started
T02 << 1463207067.18771195 XC Correction (0.02846s) stopped
T02 << 1463207080.97689700 Atomic (8636.03319s) stopped
T02 >> 1463207080.97703004 Communicate (8000.53352s) started
T02 << 1463207097.20627308 Communicate (8016.76276s) stopped
T02 << 1463207097.20630789 Hamiltonian (41571.08971s) stopped
T02 >> 1463207097.20633197 LCAO eigensolver (64894.00341s) started
T02 >> 1463207097.20634389 Potential matrix (1342.68702s) started
T02 << 1463207098.63585711 Potential matrix (1344.11653s) stopped
T02 >> 1463207098.63592696 DistributedAtomicCorrection (753.92619s) started
T02 << 1463207099.50200391 DistributedAtomicCorrection (754.79227s) stopped
T02 >> 1463207099.50211191 Distribute overlap matrix (7010.47351s) started
T02 >> 1463207099.50213599 blocked summation (5941.49402s) started
T02 << 1463207107.86214089 blocked summation (5949.85403s) stopped
T02 >> 1463207107.87140298 Scalapack redistribute (1059.94290s) started
T02 << 1463207108.16046309 Scalapack redistribute (1060.23196s) stopped
T02 << 1463207108.16053391 Distribute overlap matrix (7019.13193s) stopped
T02 >> 1463207108.16541910 Blacs Orbital Layouts (53153.83612s) started
T02 >> 1463207108.17329788 General diagonalize (52869.10792s) started
T02 << 1463207164.73893189 General diagonalize (52925.67356s) stopped
T02 >> 1463207164.73897505 Redistribute coefs (4.68945s) started
T02 << 1463207164.74352407 Redistribute coefs (4.69400s) stopped
T02 >> 1463207164.74356294 Send coefs to domains (272.00492s) started
T02 << 1463207165.23365808 Send coefs to domains (272.49502s) stopped
T02 << 1463207165.23388100 Blacs Orbital Layouts (53210.90458s) stopped
T02 >> 1463207165.23392010 Calculate projections (2628.49472s) started
T02 << 1463207168.07715893 Calculate projections (2631.33796s) stopped
T02 << 1463207168.07749009 LCAO eigensolver (64964.87457s) stopped
T02 >> 1463207169.15015006 Density (14344.30011s) started
T02 >> 1463207169.15016508 Pseudo density (11849.43353s) started
T02 >> 1463207169.15307212 Calculate density matrix (10827.80719s) started
T02 << 1463207183.57409692 Calculate density matrix (10842.22821s) stopped
T02 >> 1463207183.57415891 Construct density (1006.34833s) started
T02 << 1463207184.89977598 Construct density (1007.67395s) stopped
T02 >> 1463207184.91582394 Symmetrize density (0.06225s) started
T02 << 1463207184.91587901 Symmetrize density (0.06231s) stopped
T02 << 1463207184.91812205 Pseudo density (11865.20148s) stopped
T02 >> 1463207184.91817808 Atomic density matrices (2183.87439s) started
T02 << 1463207187.77781796 Atomic density matrices (2186.73403s) stopped
T02 >> 1463207187.77786994 Multipole moments (11.13667s) started
T02 << 1463207187.79625106 Multipole moments (11.15505s) stopped
T02 >> 1463207187.79627609 Normalize (4.82807s) started
T02 << 1463207187.80502701 Normalize (4.83682s) stopped
T02 >> 1463207187.80507493 Mix (294.96114s) started
T02 << 1463207188.21337008 Mix (295.36944s) stopped
T02 << 1463207188.21343493 Density (14363.36339s) stopped
T02 >> 1463207188.21346307 Hamiltonian (41571.08972s) started
T02 >> 1463207188.21347690 vbar (18.43506s) started
T02 << 1463207188.23301411 vbar (18.45459s) stopped
T02 >> 1463207188.23315096 XC 3D grid (20969.39420s) started
T02 >> 1463207188.69026589 van der Waals (20290.56521s) started
T02 >> 1463207188.80034590 semilocal (4078.30049s) started
T02 << 1463207194.25543189 semilocal (4083.75558s) stopped
T02 >> 1463207194.32148290 redistribute (2073.46329s) started
T02 << 1463207195.22275209 redistribute (2074.36456s) stopped
T02 >> 1463207195.22289205 libvdwxc nonlocal (14005.38727s) started
T02 << 1463207213.91199803 libvdwxc nonlocal (14024.07638s) stopped
T02 >> 1463207213.91204691 redistribute (2074.36459s) started
T02 << 1463207215.85841990 redistribute (2076.31096s) stopped
T02 << 1463207215.86014295 van der Waals (20317.73509s) stopped
T02 << 1463207216.27034402 XC 3D grid (20997.43140s) stopped
T02 >> 1463207216.27038598 Poisson (3641.20224s) started
T02 << 1463207220.70588112 Poisson (3645.63773s) stopped
T02 >> 1463207220.70598698 Hartree integrate/restrict (289.03157s) started
T02 << 1463207220.74195504 Hartree integrate/restrict (289.06754s) stopped
T02 >> 1463207220.74207592 Hartree integrate/restrict (289.06763s) started
T02 << 1463207221.08725405 Hartree integrate/restrict (289.41280s) stopped
T02 >> 1463207221.08733797 Atomic (8636.03321s) started
T02 >> 1463207221.09048009 XC Correction (0.02847s) started
T02 << 1463207221.09050012 XC Correction (0.02849s) stopped
T02 << 1463207234.51121807 Atomic (8649.45709s) stopped
T02 >> 1463207234.51134801 Communicate (8016.76279s) started
T02 << 1463207250.94539809 Communicate (8033.19684s) stopped
T02 << 1463207250.94543195 Hamiltonian (41633.82169s) stopped
T02 >> 1463207250.94545603 LCAO eigensolver (64964.87459s) started
T02 >> 1463207250.94546890 Potential matrix (1344.11657s) started
T02 << 1463207252.36695099 Potential matrix (1345.53805s) stopped
T02 >> 1463207252.36701894 DistributedAtomicCorrection (754.79231s) started
T02 << 1463207253.23874903 DistributedAtomicCorrection (755.66404s) stopped
T02 >> 1463207253.23885489 Distribute overlap matrix (7019.13194s) started
T02 >> 1463207253.23887801 blocked summation (5949.85406s) started
T02 << 1463207261.62502503 blocked summation (5958.24020s) stopped
T02 >> 1463207261.63472891 Scalapack redistribute (1060.23200s) started
T02 << 1463207261.92516208 Scalapack redistribute (1060.52243s) stopped
T02 << 1463207261.92522597 Distribute overlap matrix (7027.81831s) stopped
T02 >> 1463207261.93002105 Blacs Orbital Layouts (53210.90460s) started
T02 >> 1463207261.93796110 General diagonalize (52925.67359s) started
T02 << 1463207320.74199605 General diagonalize (52984.47762s) stopped
T02 >> 1463207320.74203992 Redistribute coefs (4.69403s) started
T02 << 1463207320.74672294 Redistribute coefs (4.69871s) stopped
T02 >> 1463207320.74676204 Send coefs to domains (272.49506s) started
T02 << 1463207321.23182106 Send coefs to domains (272.98012s) stopped
T02 << 1463207321.23202395 Blacs Orbital Layouts (53270.20660s) stopped
T02 >> 1463207321.23206306 Calculate projections (2631.33801s) started
T02 << 1463207324.07644391 Calculate projections (2634.18239s) stopped
T02 << 1463207324.07678509 LCAO eigensolver (65038.00592s) stopped
T02 << 1463207325.12025595 SCF-cycle (122170.09504s) stopped
T02 >> 1463207329.61643791 Force calculation (15984.24947s) started
T02 >> 1463207329.61647296 LCAO forces (12867.13290s) started
T02 >> 1463207329.61681199 Initial (0.00415s) started
T02 << 1463207329.61682296 Initial (0.00417s) stopped
T02 >> 1463207329.62472105 Get density matrix (6845.54536s) started
T02 << 1463207338.85395598 Get density matrix (6854.77459s) stopped
T02 >> 1463207338.85399795 Potential (1772.12275s) started
T02 << 1463207348.51049709 Potential (1781.77925s) stopped
T02 >> 1463207348.51055789 Get density matrix (6854.77463s) started
T02 << 1463207376.43754601 Get density matrix (6882.70161s) stopped
T02 >> 1463207376.43760395 Prepare TCI loop (545.22744s) started
T02 >> 1463207376.43810606 Get neighbors (403.12020s) started
T02 << 1463207378.59043002 Get neighbors (405.27253s) stopped
T02 >> 1463207378.59137201 broadcast dH (141.89110s) started
T02 << 1463207380.01282096 broadcast dH (143.31255s) stopped
T02 << 1463207380.01286602 Prepare TCI loop (548.80271s) stopped
T02 >> 1463207380.01288390 Not so complicated loop (1187.30508s) started
T02 << 1463207386.36701798 Not so complicated loop (1193.65921s) stopped
T02 >> 1463207386.49491596 Complicated loop (2488.10569s) started
T02 << 1463207400.02918410 Complicated loop (2501.63996s) stopped
T02 >> 1463207400.04498506 Wait for sum (0.02015s) started
T02 << 1463207400.04508305 Wait for sum (0.02024s) stopped
T02 << 1463207400.04509902 LCAO forces (12937.56153s) stopped
T02 << 1463207417.44105506 Force calculation (16072.07409s) stopped
T02 >> 1463207417.46027088 Initialization (28443.65265s) started
T02 << 1463207417.46045494 Initialization (28443.65283s) stopped
T02 >> 1463207417.46071792 Initialization (28443.65285s) started
T02 << 1463207417.46085596 Initialization (28443.65299s) stopped
T02 >> 1463207417.46098900 Initialization (28443.65300s) started
T02 << 1463207417.46112299 Initialization (28443.65314s) stopped
T02 >> 1463207437.82974696 Initialization (28443.65315s) started
T02 >> 1463207437.91401696 Basic WFS set positions (29.19679s) started
T02 >> 1463207437.91404200 Redistribute (0.07216s) started
T02 << 1463207437.91417599 Redistribute (0.07230s) stopped
T02 << 1463207438.11350989 Basic WFS set positions (29.39628s) stopped
T02 >> 1463207438.11357808 Basis functions set positions (433.67225s) started
T02 << 1463207440.70506096 Basis functions set positions (436.26373s) stopped
T02 >> 1463207440.70870209 TCI: Calculate S, T, P (4101.72391s) started
T02 << 1463207465.23461390 TCI: Calculate S, T, P (4126.24982s) stopped
T02 >> 1463207465.23471999 blocked summation (8732.35254s) started
T02 << 1463207526.48155499 blocked summation (8793.59938s) stopped
T02 >> 1463207526.49151897 Scalapack redistribute (913.99943s) started
T02 << 1463207528.44508696 Scalapack redistribute (915.95300s) stopped
T02 >> 1463207528.44617200 blocked summation (8793.59941s) started
T02 << 1463207529.39310694 blocked summation (8794.54634s) stopped
T02 >> 1463207529.40253901 Scalapack redistribute (915.95303s) started
T02 << 1463207529.71000504 Scalapack redistribute (916.26050s) stopped
T02 >> 1463207529.71220708 Redistribute (0.29203s) started
T02 << 1463207529.71302891 Redistribute (0.29286s) stopped
T02 >> 1463207531.67645907 Redistribute (0.29287s) started
T02 << 1463207531.67715597 Redistribute (0.29357s) stopped
T02 >> 1463207531.69184899 LCAO WFS Initialize (13856.02337s) started
T02 >> 1463207531.69191408 Density initialize from wavefunctions (2659.30776s) started
T02 >> 1463207531.69959211 Calculate density matrix (1823.76824s) started
T02 << 1463207541.54811001 Calculate density matrix (1833.61676s) stopped
T02 >> 1463207541.54816508 Construct density (243.72407s) started
T02 << 1463207542.88167310 Construct density (245.05758s) stopped
T02 >> 1463207542.89634895 Symmetrize density (0.01487s) started
T02 << 1463207542.89640307 Symmetrize density (0.01493s) stopped
T02 << 1463207546.07600188 Density initialize from wavefunctions (2673.69185s) stopped
T02 >> 1463207546.07668304 Hamiltonian (11195.66875s) started
T02 >> 1463207546.07675004 vbar (4.44887s) started
T02 << 1463207546.10570312 vbar (4.47782s) stopped
T02 >> 1463207546.10581112 XC 3D grid (5112.10027s) started
T02 >> 1463207546.56909895 van der Waals (4946.19556s) started
T02 >> 1463207546.67496896 semilocal (1004.10502s) started
T02 << 1463207552.15613389 semilocal (1009.58618s) stopped
T02 >> 1463207552.22628808 redistribute (491.51457s) started
T02 << 1463207553.12894106 redistribute (492.41722s) stopped
T02 >> 1463207553.12899303 libvdwxc nonlocal (3418.08155s) started
T02 << 1463207571.54772305 libvdwxc nonlocal (3436.50028s) stopped
T02 >> 1463207571.54780006 redistribute (492.41726s) started
T02 << 1463207573.32367992 redistribute (494.19314s) stopped
T02 << 1463207573.32535005 van der Waals (4972.95181s) stopped
T02 << 1463207573.74279904 XC 3D grid (5139.73726s) stopped
T02 >> 1463207573.74284792 Poisson (1829.21669s) started
T02 << 1463207583.26452208 Poisson (1838.73836s) stopped
T02 >> 1463207583.26458406 Hartree integrate/restrict (70.76514s) started
T02 << 1463207583.30373693 Hartree integrate/restrict (70.80429s) stopped
T02 >> 1463207583.30384207 Hartree integrate/restrict (70.80437s) started
T02 << 1463207583.64765000 Hartree integrate/restrict (71.14818s) stopped
T02 >> 1463207583.64772296 Atomic (2185.56161s) started
T02 >> 1463207583.65174890 XC Correction (0.00728s) started
T02 << 1463207583.65177011 XC Correction (0.00730s) stopped
T02 << 1463207597.88080907 Atomic (2199.79469s) stopped
T02 >> 1463207597.88101292 Communicate (1993.48019s) started
T02 << 1463207613.55692196 Communicate (2009.15610s) stopped
T02 << 1463207613.55696011 Hamiltonian (11263.14903s) stopped
T02 << 1463207613.55697489 LCAO WFS Initialize (13937.88850s) stopped
T02 << 1463207613.56964397 Initialization (28619.39305s) stopped
T02 >> 1463207613.59782696 SCF-cycle (122170.09506s) started
T02 >> 1463207613.59788895 LCAO eigensolver (65038.00593s) started
T02 >> 1463207613.59790301 Potential matrix (1345.53809s) started
T02 << 1463207615.02538300 Potential matrix (1346.96557s) stopped
T02 >> 1463207615.02548099 DistributedAtomicCorrection (755.66407s) started
T02 << 1463207615.88765001 DistributedAtomicCorrection (756.52624s) stopped
T02 >> 1463207615.88776207 Distribute overlap matrix (7027.81833s) started
T02 >> 1463207615.88778591 blocked summation (5958.24024s) started
T02 << 1463207623.91735697 blocked summation (5966.26981s) stopped
T02 >> 1463207623.92679596 Scalapack redistribute (1060.52247s) started
T02 << 1463207624.21660089 Scalapack redistribute (1060.81227s) stopped
T02 << 1463207624.21668100 Distribute overlap matrix (7036.14725s) stopped
T02 >> 1463207624.22104907 Blacs Orbital Layouts (53270.20662s) started
T02 >> 1463207624.22902894 General diagonalize (52984.47766s) started
T02 << 1463207680.88173294 General diagonalize (53041.13036s) stopped
T02 >> 1463207680.88177705 Redistribute coefs (4.69874s) started
T02 << 1463207680.88641310 Redistribute coefs (4.70338s) stopped
T02 >> 1463207680.88645411 Send coefs to domains (272.98015s) started
T02 << 1463207681.16643405 Send coefs to domains (273.26013s) stopped
T02 << 1463207681.16667295 Blacs Orbital Layouts (53327.15225s) stopped
T02 >> 1463207681.16670489 Calculate projections (2634.18244s) started
T02 << 1463207683.99687099 Calculate projections (2637.01260s) stopped
T02 << 1463207683.99722099 LCAO eigensolver (65108.40527s) stopped
T02 >> 1463207684.97984195 Density (14363.36341s) started
T02 >> 1463207684.97985601 Pseudo density (11865.20153s) started
T02 >> 1463207684.98177099 Calculate density matrix (10842.22825s) started
T02 << 1463207699.41507101 Calculate density matrix (10856.66155s) stopped
T02 >> 1463207699.41513705 Construct density (1007.67399s) started
T02 << 1463207700.74508095 Construct density (1009.00394s) stopped
T02 >> 1463207700.75975800 Symmetrize density (0.06232s) started
T02 << 1463207700.75981402 Symmetrize density (0.06238s) stopped
T02 << 1463207700.76167011 Pseudo density (11880.98334s) stopped
T02 >> 1463207700.76172709 Atomic density matrices (2186.73406s) started
T02 << 1463207703.68811607 Atomic density matrices (2189.66045s) stopped
T02 >> 1463207703.68816805 Multipole moments (11.15507s) started
T02 << 1463207703.70621800 Multipole moments (11.17312s) stopped
T02 >> 1463207703.70624208 Normalize (4.83685s) started
T02 << 1463207703.71193910 Normalize (4.84255s) stopped
T02 >> 1463207703.71201706 Mix (295.36950s) started
T02 << 1463207704.08904099 Mix (295.74653s) stopped
T02 << 1463207704.08908010 Density (14382.47264s) stopped
T02 >> 1463207704.08910894 Hamiltonian (41633.82170s) started
T02 >> 1463207704.08912492 vbar (18.45467s) started
T02 << 1463207704.11424088 vbar (18.47979s) stopped
T02 >> 1463207704.11436105 XC 3D grid (20997.43143s) started
T02 >> 1463207704.55771589 van der Waals (20317.73518s) started
T02 >> 1463207704.66127110 semilocal (4083.75564s) started
T02 << 1463207710.11685300 semilocal (4089.21122s) stopped
T02 >> 1463207710.18723202 redistribute (2076.31101s) started
T02 << 1463207711.11733007 redistribute (2077.24111s) stopped
T02 >> 1463207711.11753607 libvdwxc nonlocal (14024.07641s) started
T02 << 1463207729.61575389 libvdwxc nonlocal (14042.57462s) stopped
T02 >> 1463207729.61583900 redistribute (2077.24115s) started
T02 << 1463207731.24973893 redistribute (2078.87505s) stopped
T02 << 1463207731.25196910 van der Waals (20344.42943s) stopped
T02 << 1463207731.67077589 XC 3D grid (21024.98784s) stopped
T02 >> 1463207731.67082810 Poisson (3645.63782s) started
T02 << 1463207736.05564904 Poisson (3650.02264s) stopped
T02 >> 1463207736.05577207 Hartree integrate/restrict (289.41284s) started
T02 << 1463207736.09496999 Hartree integrate/restrict (289.45204s) stopped
T02 >> 1463207736.09506893 Hartree integrate/restrict (289.45211s) started
T02 << 1463207736.45080805 Hartree integrate/restrict (289.80785s) stopped
T02 >> 1463207736.45089602 Atomic (8649.45712s) started
T02 >> 1463207736.45489693 XC Correction (0.02850s) started
T02 << 1463207736.45493102 XC Correction (0.02854s) stopped
T02 << 1463207750.67865491 Atomic (8663.68488s) stopped
T02 >> 1463207750.67883396 Communicate (8033.19686s) started
T02 << 1463207766.26174593 Communicate (8048.77977s) stopped
T02 << 1463207766.26178694 Hamiltonian (41695.99438s) stopped
T02 >> 1463207766.26181412 LCAO eigensolver (65108.40529s) started
T02 >> 1463207766.26182699 Potential matrix (1346.96564s) started
T02 << 1463207767.69569802 Potential matrix (1348.39951s) stopped
T02 >> 1463207767.69578290 DistributedAtomicCorrection (756.52628s) started
T02 << 1463207768.56581211 DistributedAtomicCorrection (757.39631s) stopped
T02 >> 1463207768.56595612 Distribute overlap matrix (7036.14726s) started
T02 >> 1463207768.56598210 blocked summation (5966.26984s) started
T02 << 1463207776.59905505 blocked summation (5974.30291s) stopped
T02 >> 1463207776.60958791 Scalapack redistribute (1060.81233s) started
T02 << 1463207776.89914298 Scalapack redistribute (1061.10188s) stopped
T02 << 1463207776.89925408 Distribute overlap matrix (7044.48056s) stopped
T02 >> 1463207776.90373898 Blacs Orbital Layouts (53327.15227s) started
T02 >> 1463207776.91139197 General diagonalize (53041.13040s) started
T02 << 1463207831.14749789 General diagonalize (53095.36650s) stopped
T02 >> 1463207831.14754796 Redistribute coefs (4.70341s) started
T02 << 1463207831.15281391 Redistribute coefs (4.70868s) stopped
T02 >> 1463207831.15288401 Send coefs to domains (273.26017s) started
T02 << 1463207831.29291892 Send coefs to domains (273.40020s) stopped
T02 << 1463207831.29320407 Blacs Orbital Layouts (53381.54173s) stopped
T02 >> 1463207831.29325604 Calculate projections (2637.01266s) started
T02 << 1463207834.12843108 Calculate projections (2639.84783s) stopped
T02 << 1463207834.12879896 LCAO eigensolver (65176.27227s) stopped
T02 >> 1463207835.10609388 Density (14382.47266s) started
T02 >> 1463207835.10611105 Pseudo density (11880.98339s) started
T02 >> 1463207835.10837793 Calculate density matrix (10856.66159s) started
T02 << 1463207849.61582088 Calculate density matrix (10871.16904s) stopped
T02 >> 1463207849.61592698 Construct density (1009.00399s) started
T02 << 1463207850.94511700 Construct density (1010.33318s) stopped
T02 >> 1463207850.96162105 Symmetrize density (0.06240s) started
T02 << 1463207850.96169591 Symmetrize density (0.06247s) stopped
T02 << 1463207850.96397996 Pseudo density (11896.84126s) stopped
T02 >> 1463207850.96405005 Atomic density matrices (2189.66047s) started
T02 << 1463207853.92674994 Atomic density matrices (2192.62317s) stopped
T02 >> 1463207853.92680812 Multipole moments (11.17314s) started
T02 << 1463207853.94453812 Multipole moments (11.19087s) stopped
T02 >> 1463207853.94456291 Normalize (4.84261s) started
T02 << 1463207853.95062208 Normalize (4.84867s) stopped
T02 >> 1463207853.95067310 Mix (295.74657s) started
T02 << 1463207854.32359791 Mix (296.11949s) stopped
T02 << 1463207854.32364988 Density (14401.69021s) stopped
T02 >> 1463207854.32368493 Hamiltonian (41695.99439s) started
T02 >> 1463207854.32370305 vbar (18.47985s) started
T02 << 1463207854.34911609 vbar (18.50526s) stopped
T02 >> 1463207854.34928012 XC 3D grid (21024.98788s) started
T02 >> 1463207854.81803703 van der Waals (20344.42954s) started
T02 >> 1463207854.92254806 semilocal (4089.21130s) started
T02 << 1463207860.42324090 semilocal (4094.71199s) stopped
T02 >> 1463207860.49436688 redistribute (2078.87510s) started
T02 << 1463207861.38907909 redistribute (2079.76981s) stopped
T02 >> 1463207861.38928294 libvdwxc nonlocal (14042.57468s) started
T02 << 1463207880.15969300 libvdwxc nonlocal (14061.34509s) stopped
T02 >> 1463207880.15974903 redistribute (2079.76985s) started
T02 << 1463207881.81962109 redistribute (2081.42972s) stopped
T02 << 1463207881.82165909 van der Waals (20371.43316s) stopped
T02 << 1463207882.23303199 XC 3D grid (21052.87164s) stopped
T02 >> 1463207882.23308396 Poisson (3650.02274s) started
T02 << 1463207886.63184690 Poisson (3654.42150s) stopped
T02 >> 1463207886.63194489 Hartree integrate/restrict (289.80788s) started
T02 << 1463207886.67324710 Hartree integrate/restrict (289.84918s) stopped
T02 >> 1463207886.67334104 Hartree integrate/restrict (289.84926s) started
T02 << 1463207887.01966310 Hartree integrate/restrict (290.19558s) stopped
T02 >> 1463207887.01978111 Atomic (8663.68491s) started
T02 >> 1463207887.02372193 XC Correction (0.02855s) started
T02 << 1463207887.02374411 XC Correction (0.02857s) stopped
T02 << 1463207901.27054596 Atomic (8677.93568s) stopped
T02 >> 1463207901.27070594 Communicate (8048.77980s) started
T02 << 1463207916.77091408 Communicate (8064.28001s) stopped
T02 << 1463207916.77094007 Hamiltonian (41758.44165s) stopped
T02 >> 1463207916.77096295 LCAO eigensolver (65176.27229s) started
T02 >> 1463207916.77097511 Potential matrix (1348.39956s) started
T02 << 1463207918.20187211 Potential matrix (1349.83045s) stopped
T02 >> 1463207918.20197296 DistributedAtomicCorrection (757.39635s) started
T02 << 1463207919.04388309 DistributedAtomicCorrection (758.23826s) stopped
T02 >> 1463207919.04400396 Distribute overlap matrix (7044.48057s) started
T02 >> 1463207919.04402900 blocked summation (5974.30295s) started
T02 << 1463207927.03423500 blocked summation (5982.29316s) stopped
T02 >> 1463207927.04399705 Scalapack redistribute (1061.10194s) started
T02 << 1463207927.33380508 Scalapack redistribute (1061.39175s) stopped
T02 << 1463207927.33391309 Distribute overlap matrix (7052.77048s) stopped
T02 >> 1463207927.33873892 Blacs Orbital Layouts (53381.54175s) started
T02 >> 1463207927.34652996 General diagonalize (53095.36654s) started
T02 << 1463207984.55789995 General diagonalize (53152.57791s) stopped
T02 >> 1463207984.55795193 Redistribute coefs (4.70873s) started
T02 << 1463207984.56303096 Redistribute coefs (4.71381s) stopped
T02 >> 1463207984.56308198 Send coefs to domains (273.40029s) started
T02 << 1463207984.96726108 Send coefs to domains (273.80447s) stopped
T02 << 1463207984.96750093 Blacs Orbital Layouts (53439.17051s) stopped
T02 >> 1463207984.96754694 Calculate projections (2639.84789s) started
T02 << 1463207987.80335903 Calculate projections (2642.68370s) stopped
T02 << 1463207987.80372906 LCAO eigensolver (65247.30506s) stopped
T02 >> 1463207988.77935195 Density (14401.69023s) started
T02 >> 1463207988.77936912 Pseudo density (11896.84131s) started
T02 >> 1463207988.78171992 Calculate density matrix (10871.16911s) started
T02 << 1463208003.22669005 Calculate density matrix (10885.61408s) stopped
T02 >> 1463208003.22676396 Construct density (1010.33324s) started
T02 << 1463208004.55865502 Construct density (1011.66513s) stopped
T02 >> 1463208004.57513094 Symmetrize density (0.06249s) started
T02 << 1463208004.57520008 Symmetrize density (0.06256s) stopped
T02 << 1463208004.57747889 Pseudo density (11912.63942s) stopped
T02 >> 1463208004.57754803 Atomic density matrices (2192.62320s) started
T02 << 1463208007.40566897 Atomic density matrices (2195.45132s) stopped
T02 >> 1463208007.40572810 Multipole moments (11.19088s) started
T02 << 1463208007.42374802 Multipole moments (11.20890s) stopped
T02 >> 1463208007.42377400 Normalize (4.84870s) started
T02 << 1463208007.43008709 Normalize (4.85502s) stopped
T02 >> 1463208007.43013501 Mix (296.11954s) started
T02 << 1463208007.88046908 Mix (296.56988s) stopped
T02 << 1463208007.88052797 Density (14420.79140s) stopped
T02 >> 1463208007.88055706 Hamiltonian (41758.44166s) started
T02 >> 1463208007.88057303 vbar (18.50537s) started
T02 << 1463208007.90099907 vbar (18.52580s) stopped
T02 >> 1463208007.90112495 XC 3D grid (21052.87168s) started
T02 >> 1463208008.35948396 van der Waals (20371.43321s) started
T02 >> 1463208008.46326089 semilocal (4094.71207s) started
T02 << 1463208013.89628291 semilocal (4100.14509s) stopped
T02 >> 1463208013.96225905 redistribute (2081.42980s) started
T02 << 1463208014.90444112 redistribute (2082.37198s) stopped
T02 >> 1463208014.90464401 libvdwxc nonlocal (14061.34513s) started
T02 << 1463208033.37384009 libvdwxc nonlocal (14079.81433s) stopped
T02 >> 1463208033.37392306 redistribute (2082.37202s) started
T02 << 1463208035.05524611 redistribute (2084.05334s) stopped
T02 << 1463208035.05709910 van der Waals (20398.13083s) stopped
T02 << 1463208035.46562195 XC 3D grid (21080.43617s) stopped
T02 >> 1463208035.46568704 Poisson (3654.42157s) started
T02 << 1463208039.91012311 Poisson (3658.86601s) stopped
T02 >> 1463208039.91027308 Hartree integrate/restrict (290.19564s) started
T02 << 1463208039.94947195 Hartree integrate/restrict (290.23483s) stopped
T02 >> 1463208039.94957900 Hartree integrate/restrict (290.23491s) started
T02 << 1463208040.30969691 Hartree integrate/restrict (290.59503s) stopped
T02 >> 1463208040.30978298 Atomic (8677.93570s) started
T02 >> 1463208040.31343603 XC Correction (0.02859s) started
T02 << 1463208040.31346893 XC Correction (0.02862s) stopped
T02 << 1463208054.55976892 Atomic (8692.18569s) stopped
T02 >> 1463208054.55992603 Communicate (8064.28003s) started
T02 << 1463208069.93291807 Communicate (8079.65302s) stopped
T02 << 1463208069.93294406 Hamiltonian (41820.49405s) stopped
T02 >> 1463208069.93296599 LCAO eigensolver (65247.30507s) started
T02 >> 1463208069.93297911 Potential matrix (1349.83051s) started
T02 << 1463208071.35540795 Potential matrix (1351.25294s) stopped
T02 >> 1463208071.35549498 DistributedAtomicCorrection (758.23831s) started
T02 << 1463208072.21122289 DistributedAtomicCorrection (759.09403s) stopped
T02 >> 1463208072.21134591 Distribute overlap matrix (7052.77049s) started
T02 >> 1463208072.21137094 blocked summation (5982.29320s) started
T02 << 1463208080.36017394 blocked summation (5990.44200s) stopped
T02 >> 1463208080.36968398 Scalapack redistribute (1061.39180s) started
T02 << 1463208080.65868711 Scalapack redistribute (1061.68081s) stopped
T02 << 1463208080.65880394 Distribute overlap matrix (7061.21795s) stopped
T02 >> 1463208080.66334796 Blacs Orbital Layouts (53439.17053s) started
T02 >> 1463208080.67121100 General diagonalize (53152.57796s) started
T02 << 1463208136.14017391 General diagonalize (53208.04692s) stopped
T02 >> 1463208136.14021802 Redistribute coefs (4.71385s) started
T02 << 1463208136.14519405 Redistribute coefs (4.71883s) stopped
T02 >> 1463208136.14523196 Send coefs to domains (273.80453s) started
T02 << 1463208136.30252790 Send coefs to domains (273.96182s) stopped
T02 << 1463208136.30283594 Blacs Orbital Layouts (53494.81002s) stopped
T02 >> 1463208136.30287695 Calculate projections (2642.68377s) started
T02 << 1463208139.14044905 Calculate projections (2645.52134s) stopped
T02 << 1463208139.14087105 LCAO eigensolver (65316.51298s) stopped
T02 >> 1463208140.15346694 Density (14420.79142s) started
T02 >> 1463208140.15348196 Pseudo density (11912.63948s) started
T02 >> 1463208140.15571690 Calculate density matrix (10885.61412s) started
T02 << 1463208154.61303711 Calculate density matrix (10900.07144s) stopped
T02 >> 1463208154.61313605 Construct density (1011.66519s) started
T02 << 1463208155.94182992 Construct density (1012.99389s) stopped
T02 >> 1463208155.95583105 Symmetrize density (0.06258s) started
T02 << 1463208155.95588708 Symmetrize density (0.06264s) stopped
T02 << 1463208155.95784092 Pseudo density (11928.44384s) stopped
T02 >> 1463208155.95789599 Atomic density matrices (2195.45135s) started
T02 << 1463208158.86986589 Atomic density matrices (2198.36332s) stopped
T02 >> 1463208158.86991906 Multipole moments (11.20892s) started
T02 << 1463208158.89220905 Multipole moments (11.23121s) stopped
T02 >> 1463208158.89223409 Normalize (4.85505s) started
T02 << 1463208158.89805388 Normalize (4.86087s) stopped
T02 >> 1463208158.89813995 Mix (296.56993s) started
T02 << 1463208159.30341911 Mix (296.97521s) stopped
T02 << 1463208159.30345702 Density (14439.94141s) stopped
T02 >> 1463208159.30348396 Hamiltonian (41820.49406s) started
T02 >> 1463208159.30349898 vbar (18.52587s) started
T02 << 1463208159.32757306 vbar (18.54994s) stopped
T02 >> 1463208159.32770205 XC 3D grid (21080.43622s) started
T02 >> 1463208159.77570701 van der Waals (20398.13091s) started
T02 >> 1463208159.88494110 semilocal (4100.14516s) started
T02 << 1463208165.35089397 semilocal (4105.61111s) stopped
T02 >> 1463208165.41795111 redistribute (2084.05343s) started
T02 << 1463208166.32561207 redistribute (2084.96109s) stopped
T02 >> 1463208166.32577395 libvdwxc nonlocal (14079.81438s) started
T02 << 1463208184.65132904 libvdwxc nonlocal (14098.13994s) stopped
T02 >> 1463208184.65138507 redistribute (2084.96114s) started
T02 << 1463208186.72952509 redistribute (2087.03928s) stopped
T02 << 1463208186.73054504 van der Waals (20425.08574s) stopped
T02 << 1463208187.15601492 XC 3D grid (21108.26454s) stopped
T02 >> 1463208187.15607405 Poisson (3658.86613s) started
T02 << 1463208191.53967595 Poisson (3663.24973s) stopped
T02 >> 1463208191.53977609 Hartree integrate/restrict (290.59506s) started
T02 << 1463208191.57596302 Hartree integrate/restrict (290.63125s) stopped
T02 >> 1463208191.57604289 Hartree integrate/restrict (290.63130s) started
T02 << 1463208191.96372008 Hartree integrate/restrict (291.01898s) stopped
T02 >> 1463208191.96385908 Atomic (8692.18572s) started
T02 >> 1463208191.96708012 XC Correction (0.02863s) started
T02 << 1463208191.96709800 XC Correction (0.02865s) stopped
T02 << 1463208206.19672608 Atomic (8706.41858s) stopped
T02 >> 1463208206.19685698 Communicate (8079.65303s) started
T02 << 1463208221.33624101 Communicate (8094.79242s) stopped
T02 << 1463208221.33627701 Hamiltonian (41882.52685s) stopped
T02 >> 1463208221.33630204 LCAO eigensolver (65316.51300s) started
T02 >> 1463208221.33631492 Potential matrix (1351.25299s) started
T02 << 1463208222.76914096 Potential matrix (1352.68582s) stopped
T02 >> 1463208222.76921010 DistributedAtomicCorrection (759.09408s) started
T02 << 1463208223.62299299 DistributedAtomicCorrection (759.94786s) stopped
T02 >> 1463208223.62310100 Distribute overlap matrix (7061.21796s) started
T02 >> 1463208223.62312508 blocked summation (5990.44204s) started
T02 << 1463208231.64224505 blocked summation (5998.46116s) stopped
T02 >> 1463208231.65132093 Scalapack redistribute (1061.68088s) started
T02 << 1463208231.94172692 Scalapack redistribute (1061.97128s) stopped
T02 << 1463208231.94182301 Distribute overlap matrix (7069.53668s) stopped
T02 >> 1463208231.94599795 Blacs Orbital Layouts (53494.81004s) started
T02 >> 1463208231.95370603 General diagonalize (53208.04696s) started
T02 << 1463208287.73997402 General diagonalize (53263.83322s) stopped
T02 >> 1463208287.74001789 Redistribute coefs (4.71886s) started
T02 << 1463208287.74511099 Redistribute coefs (4.72395s) stopped
T02 >> 1463208287.74515104 Send coefs to domains (273.96188s) started
T02 << 1463208287.91974092 Send coefs to domains (274.13647s) stopped
T02 << 1463208287.91994095 Blacs Orbital Layouts (53550.78398s) stopped
T02 >> 1463208287.91998196 Calculate projections (2645.52139s) started
T02 << 1463208290.75736904 Calculate projections (2648.35877s) stopped
T02 << 1463208290.75755596 LCAO eigensolver (65385.93425s) stopped
T02 << 1463208291.74809289 SCF-cycle (122848.24533s) stopped
T02 >> 1463208296.34501004 Force calculation (16072.07412s) started
T02 >> 1463208296.34504294 LCAO forces (12937.56154s) started
T02 >> 1463208296.34537196 Initial (0.00418s) started
T02 << 1463208296.34538293 Initial (0.00419s) stopped
T02 >> 1463208296.35287499 Get density matrix (6882.70165s) started
T02 << 1463208305.53132010 Get density matrix (6891.88009s) stopped
T02 >> 1463208305.53136301 Potential (1781.77930s) started
T02 << 1463208315.09925795 Potential (1791.34719s) stopped
T02 >> 1463208315.09931707 Get density matrix (6891.88013s) started
T02 << 1463208343.14898801 Get density matrix (6919.92980s) stopped
T02 >> 1463208343.14905095 Prepare TCI loop (548.80272s) started
T02 >> 1463208343.14952111 Get neighbors (405.27258s) started
T02 << 1463208345.28354096 Get neighbors (407.40660s) stopped
T02 >> 1463208345.28448510 broadcast dH (143.31258s) started
T02 << 1463208346.67377210 broadcast dH (144.70187s) stopped
T02 << 1463208346.67381406 Prepare TCI loop (552.32748s) stopped
T02 >> 1463208346.67383289 Not so complicated loop (1193.65924s) started
T02 << 1463208353.02047491 Not so complicated loop (1200.00588s) stopped
T02 >> 1463208353.14807200 Complicated loop (2501.63999s) started
T02 << 1463208366.63879490 Complicated loop (2515.13072s) stopped
T02 >> 1463208366.64957309 Wait for sum (0.02026s) started
T02 << 1463208366.64967394 Wait for sum (0.02036s) stopped
T02 << 1463208366.64968896 LCAO forces (13007.86619s) stopped
T02 << 1463208385.48205996 Force calculation (16161.21117s) stopped
T02 >> 1463208385.50128698 Initialization (28619.39307s) started
T02 << 1463208385.50146699 Initialization (28619.39325s) stopped
T02 >> 1463208385.50178194 Initialization (28619.39326s) started
T02 << 1463208385.50192189 Initialization (28619.39340s) stopped
T02 >> 1463208385.50205493 Initialization (28619.39342s) started
T02 << 1463208385.50219011 Initialization (28619.39355s) stopped
T02 >> 1463208405.79472208 Initialization (28619.39357s) started
T02 >> 1463208405.92261004 Basic WFS set positions (29.39632s) started
T02 >> 1463208405.92263889 Redistribute (0.07231s) started
T02 << 1463208405.92277503 Redistribute (0.07245s) stopped
T02 << 1463208406.11619997 Basic WFS set positions (29.58991s) stopped
T02 >> 1463208406.11625504 Basis functions set positions (436.26376s) started
T02 << 1463208408.63681006 Basis functions set positions (438.78431s) stopped
T02 >> 1463208408.64096689 TCI: Calculate S, T, P (4126.24985s) started
T02 << 1463208433.58156204 TCI: Calculate S, T, P (4151.19045s) stopped
T02 >> 1463208433.58169007 blocked summation (8794.54638s) started
T02 << 1463208495.16431308 blocked summation (8856.12900s) stopped
T02 >> 1463208495.17287111 Scalapack redistribute (916.26055s) started
T02 << 1463208497.06205297 Scalapack redistribute (918.14973s) stopped
T02 >> 1463208497.06304908 blocked summation (8856.12904s) started
T02 << 1463208497.96180296 blocked summation (8857.02779s) stopped
T02 >> 1463208497.97137904 Scalapack redistribute (918.14978s) started
T02 << 1463208498.32420111 Scalapack redistribute (918.50260s) stopped
T02 >> 1463208498.32657790 Redistribute (0.29359s) started
T02 << 1463208498.32738590 Redistribute (0.29440s) stopped
T02 >> 1463208500.36404204 Redistribute (0.29441s) started
T02 << 1463208500.36468291 Redistribute (0.29505s) stopped
T02 >> 1463208500.37818789 LCAO WFS Initialize (13937.88852s) started
T02 >> 1463208500.37826705 Density initialize from wavefunctions (2673.69190s) started
T02 >> 1463208500.38384390 Calculate density matrix (1833.61679s) started
T02 << 1463208510.19406700 Calculate density matrix (1843.42701s) stopped
T02 >> 1463208510.19412398 Construct density (245.05763s) started
T02 << 1463208511.52811408 Construct density (246.39162s) stopped
T02 >> 1463208511.54229498 Symmetrize density (0.01494s) started
T02 << 1463208511.54235196 Symmetrize density (0.01500s) stopped
T02 << 1463208514.76651812 Density initialize from wavefunctions (2688.08015s) stopped
T02 >> 1463208514.76689911 Hamiltonian (11263.14904s) started
T02 >> 1463208514.76691794 vbar (4.47788s) started
T02 << 1463208514.78323388 vbar (4.49420s) stopped
T02 >> 1463208514.78333592 XC 3D grid (5139.73729s) started
T02 >> 1463208515.26605392 van der Waals (4972.95187s) started
T02 >> 1463208515.37047291 semilocal (1009.58626s) started
T02 << 1463208520.78972411 semilocal (1015.00551s) stopped
T02 >> 1463208520.86844611 redistribute (494.19320s) started
T02 << 1463208521.82651091 redistribute (495.15127s) stopped
T02 >> 1463208521.82655406 libvdwxc nonlocal (3436.50033s) started
T02 << 1463208540.12358809 libvdwxc nonlocal (3454.79737s) stopped
T02 >> 1463208540.12366891 redistribute (495.15130s) started
T02 << 1463208542.07381511 redistribute (497.10145s) stopped
T02 << 1463208542.07504606 van der Waals (4999.76087s) stopped
T02 << 1463208542.49143100 XC 3D grid (5167.44539s) stopped
T02 >> 1463208542.49148297 Poisson (1838.73841s) started
T02 << 1463208552.14815402 Poisson (1848.39508s) stopped
T02 >> 1463208552.14824510 Hartree integrate/restrict (71.14821s) started
T02 << 1463208552.18690705 Hartree integrate/restrict (71.18687s) stopped
T02 >> 1463208552.18704891 Hartree integrate/restrict (71.18697s) started
T02 << 1463208552.53892303 Hartree integrate/restrict (71.53884s) stopped
T02 >> 1463208552.53903604 Atomic (2199.79472s) started
T02 >> 1463208552.54316497 XC Correction (0.00732s) started
T02 << 1463208552.54322410 XC Correction (0.00737s) stopped
T02 << 1463208566.65870500 Atomic (2213.91439s) stopped
T02 >> 1463208566.65890288 Communicate (2009.15613s) started
T02 << 1463208582.24610496 Communicate (2024.74333s) stopped
T02 << 1463208582.24614310 Hamiltonian (11330.62829s) stopped
T02 << 1463208582.24615598 LCAO WFS Initialize (14019.75649s) stopped
T02 << 1463208582.25879502 Initialization (28795.85765s) stopped
T02 >> 1463208582.28671598 SCF-cycle (122848.24535s) started
T02 >> 1463208582.28677392 LCAO eigensolver (65385.93427s) started
T02 >> 1463208582.28678799 Potential matrix (1352.68586s) started
T02 << 1463208583.70574307 Potential matrix (1354.10481s) stopped
T02 >> 1463208583.70582795 DistributedAtomicCorrection (759.94790s) started
T02 << 1463208584.58810496 DistributedAtomicCorrection (760.83017s) stopped
T02 >> 1463208584.58821988 Distribute overlap matrix (7069.53670s) started
T02 >> 1463208584.58824396 blocked summation (5998.46119s) started
T02 << 1463208592.77167797 blocked summation (6006.64462s) stopped
T02 >> 1463208592.78087807 Scalapack redistribute (1061.97134s) started
T02 << 1463208593.06082392 Scalapack redistribute (1062.25129s) stopped
T02 << 1463208593.06092906 Distribute overlap matrix (7078.00940s) stopped
T02 >> 1463208593.06489491 Blacs Orbital Layouts (53550.78400s) started
T02 >> 1463208593.07319403 General diagonalize (53263.83326s) started
T02 << 1463208648.65929604 General diagonalize (53319.41936s) stopped
T02 >> 1463208648.65934801 Redistribute coefs (4.72398s) started
T02 << 1463208648.66480803 Redistribute coefs (4.72944s) stopped
T02 >> 1463208648.66485500 Send coefs to domains (274.13651s) started
T02 << 1463208649.24382710 Send coefs to domains (274.71548s) stopped
T02 << 1463208649.24414802 Blacs Orbital Layouts (53606.96326s) stopped
T02 >> 1463208649.24417806 Calculate projections (2648.35883s) started
T02 << 1463208652.07370591 Calculate projections (2651.18835s) stopped
T02 << 1463208652.07405210 LCAO eigensolver (65455.72155s) stopped
T02 >> 1463208653.08887792 Density (14439.94142s) started
T02 >> 1463208653.08889198 Pseudo density (11928.44388s) started
T02 >> 1463208653.09106994 Calculate density matrix (10900.07152s) started
T02 << 1463208667.54597211 Calculate density matrix (10914.52642s) stopped
T02 >> 1463208667.54603004 Construct density (1012.99394s) started
T02 << 1463208668.88088107 Construct density (1014.32879s) stopped
T02 >> 1463208668.89524388 Symmetrize density (0.06265s) started
T02 << 1463208668.89529991 Symmetrize density (0.06271s) stopped
T02 << 1463208668.89716601 Pseudo density (11944.25215s) stopped
T02 >> 1463208668.89722490 Atomic density matrices (2198.36335s) started
T02 << 1463208671.84096408 Atomic density matrices (2201.30709s) stopped
T02 >> 1463208671.84101701 Multipole moments (11.23123s) started
T02 << 1463208671.85970092 Multipole moments (11.24991s) stopped
T02 >> 1463208671.85972595 Normalize (4.86094s) started
T02 << 1463208671.86543989 Normalize (4.86665s) stopped
T02 >> 1463208671.86550212 Mix (296.97525s) started
T02 << 1463208672.24996710 Mix (297.35971s) stopped
T02 << 1463208672.25003409 Density (14459.10258s) stopped
T02 >> 1463208672.25006390 Hamiltonian (41882.52687s) started
T02 >> 1463208672.25008011 vbar (18.55002s) started
T02 << 1463208672.26861691 vbar (18.56855s) stopped
T02 >> 1463208672.26872611 XC 3D grid (21108.26459s) started
T02 >> 1463208672.74696493 van der Waals (20425.08577s) started
T02 >> 1463208672.84915304 semilocal (4105.61120s) started
T02 << 1463208678.21066093 semilocal (4110.97271s) stopped
T02 >> 1463208678.28676105 redistribute (2087.03933s) started
T02 << 1463208679.33772802 redistribute (2088.09030s) stopped
T02 >> 1463208679.33787298 libvdwxc nonlocal (14098.13998s) started
T02 << 1463208698.23580909 libvdwxc nonlocal (14117.03791s) stopped
T02 >> 1463208698.23588800 redistribute (2088.09033s) started
T02 << 1463208700.24856091 redistribute (2090.10300s) stopped
T02 << 1463208700.25047207 van der Waals (20452.58928s) stopped
T02 << 1463208700.66256309 XC 3D grid (21136.65842s) stopped
T02 >> 1463208700.66260505 Poisson (3663.24981s) started
T02 << 1463208705.10973501 Poisson (3667.69694s) stopped
T02 >> 1463208705.10980606 Hartree integrate/restrict (291.01905s) started
T02 << 1463208705.15438509 Hartree integrate/restrict (291.06363s) stopped
T02 >> 1463208705.15447211 Hartree integrate/restrict (291.06369s) started
T02 << 1463208705.51192904 Hartree integrate/restrict (291.42115s) stopped
T02 >> 1463208705.51201701 Atomic (8706.41861s) started
T02 >> 1463208705.51590991 XC Correction (0.02867s) started
T02 << 1463208705.51594210 XC Correction (0.02870s) stopped
T02 << 1463208719.58007312 Atomic (8720.48666s) stopped
T02 >> 1463208719.58024311 Communicate (8094.79244s) started
T02 << 1463208735.27898502 Communicate (8110.49119s) stopped
T02 << 1463208735.27902699 Hamiltonian (41945.55583s) stopped
T02 >> 1463208735.27905512 LCAO eigensolver (65455.72157s) started
T02 >> 1463208735.27906799 Potential matrix (1354.10486s) started
T02 << 1463208736.70793509 Potential matrix (1355.53373s) stopped
T02 >> 1463208736.70803809 DistributedAtomicCorrection (760.83021s) started
T02 << 1463208737.58247399 DistributedAtomicCorrection (761.70464s) stopped
T02 >> 1463208737.58262491 Distribute overlap matrix (7078.00942s) started
T02 >> 1463208737.58265495 blocked summation (6006.64465s) started
T02 << 1463208745.73742700 blocked summation (6014.79943s) stopped
T02 >> 1463208745.74759889 Scalapack redistribute (1062.25135s) started
T02 << 1463208746.05115604 Scalapack redistribute (1062.55491s) stopped
T02 << 1463208746.05126095 Distribute overlap matrix (7086.47805s) stopped
T02 >> 1463208746.05566192 Blacs Orbital Layouts (53606.96328s) started
T02 >> 1463208746.06382990 General diagonalize (53319.41940s) started
T02 << 1463208802.17801905 General diagonalize (53375.53359s) stopped
T02 >> 1463208802.17807102 Redistribute coefs (4.72948s) started
T02 << 1463208802.18327403 Redistribute coefs (4.73468s) stopped
T02 >> 1463208802.18332291 Send coefs to domains (274.71552s) started
T02 << 1463208802.28814197 Send coefs to domains (274.82034s) stopped
T02 << 1463208802.28861094 Blacs Orbital Layouts (53663.19622s) stopped
T02 >> 1463208802.28866410 Calculate projections (2651.18840s) started
T02 << 1463208805.12457895 Calculate projections (2654.02432s) stopped
T02 << 1463208805.12494707 LCAO eigensolver (65525.56746s) stopped
T02 >> 1463208806.13212895 Density (14459.10259s) started
T02 >> 1463208806.13214588 Pseudo density (11944.25220s) started
T02 >> 1463208806.13471103 Calculate density matrix (10914.52646s) started
T02 << 1463208820.57105494 Calculate density matrix (10928.96280s) stopped
T02 >> 1463208820.57116103 Construct density (1014.32884s) started
T02 << 1463208821.90833592 Construct density (1015.66601s) stopped
T02 >> 1463208821.92614889 Symmetrize density (0.06273s) started
T02 << 1463208821.92621899 Symmetrize density (0.06280s) stopped
T02 << 1463208821.92850494 Pseudo density (11960.04856s) stopped
T02 >> 1463208821.92857194 Atomic density matrices (2201.30711s) started
T02 << 1463208824.85604692 Atomic density matrices (2204.23459s) stopped
T02 >> 1463208824.85610604 Multipole moments (11.24993s) started
T02 << 1463208824.87450695 Multipole moments (11.26833s) stopped
T02 >> 1463208824.87453198 Normalize (4.86669s) started
T02 << 1463208824.88096905 Normalize (4.87313s) stopped
T02 >> 1463208824.88101912 Mix (297.35978s) started
T02 << 1463208825.29524994 Mix (297.77401s) stopped
T02 << 1463208825.29532194 Density (14478.26579s) stopped
T02 >> 1463208825.29535389 Hamiltonian (41945.55584s) started
T02 >> 1463208825.29537010 vbar (18.56861s) started
T02 << 1463208825.31924701 vbar (18.59249s) stopped
T02 >> 1463208825.31941009 XC 3D grid (21136.65846s) started
T02 >> 1463208825.77234912 van der Waals (20452.58932s) started
T02 >> 1463208825.88245893 semilocal (4110.97281s) started
T02 << 1463208831.36597300 semilocal (4116.45632s) stopped
T02 >> 1463208831.43329811 redistribute (2090.10306s) started
T02 << 1463208832.33366704 redistribute (2091.00343s) stopped
T02 >> 1463208832.33388495 libvdwxc nonlocal (14117.03797s) started
T02 << 1463208850.90076208 libvdwxc nonlocal (14135.60485s) stopped
T02 >> 1463208850.90084600 redistribute (2091.00349s) started
T02 << 1463208852.57247305 redistribute (2092.67512s) stopped
T02 << 1463208852.57447910 van der Waals (20479.39145s) stopped
T02 << 1463208852.98713899 XC 3D grid (21164.32618s) stopped
T02 >> 1463208852.98719907 Poisson (3667.69700s) started
T02 << 1463208857.42831206 Poisson (3672.13811s) stopped
T02 >> 1463208857.42838001 Hartree integrate/restrict (291.42119s) started
T02 << 1463208857.47292089 Hartree integrate/restrict (291.46573s) stopped
T02 >> 1463208857.47298908 Hartree integrate/restrict (291.46577s) started
T02 << 1463208857.80120897 Hartree integrate/restrict (291.79399s) stopped
T02 >> 1463208857.80129910 Atomic (8720.48669s) started
T02 >> 1463208857.80501604 XC Correction (0.02871s) started
T02 << 1463208857.80504704 XC Correction (0.02874s) stopped
T02 << 1463208871.86504197 Atomic (8734.55043s) stopped
T02 >> 1463208871.86520696 Communicate (8110.49121s) started
T02 << 1463208887.67622590 Communicate (8126.30223s) stopped
T02 << 1463208887.67626405 Hamiltonian (42007.93675s) stopped
T02 >> 1463208887.67629004 LCAO eigensolver (65525.56748s) started
T02 >> 1463208887.67630410 Potential matrix (1355.53379s) started
T02 << 1463208889.10827708 Potential matrix (1356.96576s) stopped
T02 >> 1463208889.10837889 DistributedAtomicCorrection (761.70469s) started
T02 << 1463208889.98627591 DistributedAtomicCorrection (762.58259s) stopped
T02 >> 1463208889.98642802 Distribute overlap matrix (7086.47807s) started
T02 >> 1463208889.98645496 blocked summation (6014.79946s) started
T02 << 1463208898.08385801 blocked summation (6022.89687s) stopped
T02 >> 1463208898.09418011 Scalapack redistribute (1062.55497s) started
T02 << 1463208898.38074207 Scalapack redistribute (1062.84153s) stopped
T02 << 1463208898.38085294 Distribute overlap matrix (7094.87249s) stopped
T02 >> 1463208898.38541198 Blacs Orbital Layouts (53663.19624s) started
T02 >> 1463208898.39397192 General diagonalize (53375.53363s) started
T02 << 1463208958.31682992 General diagonalize (53435.45649s) stopped
T02 >> 1463208958.31688190 Redistribute coefs (4.73472s) started
T02 << 1463208958.32208610 Redistribute coefs (4.73992s) stopped
T02 >> 1463208958.32213402 Send coefs to domains (274.82041s) started
T02 << 1463208958.66832304 Send coefs to domains (275.16660s) stopped
T02 << 1463208958.66885495 Blacs Orbital Layouts (53723.47969s) stopped
T02 >> 1463208958.66889596 Calculate projections (2654.02438s) started
T02 << 1463208961.50514603 Calculate projections (2656.86063s) stopped
T02 << 1463208961.50551200 LCAO eigensolver (65599.39670s) stopped
T02 >> 1463208962.50773191 Density (14478.26580s) started
T02 >> 1463208962.50775003 Pseudo density (11960.04861s) started
T02 >> 1463208962.51100707 Calculate density matrix (10928.96287s) started
T02 << 1463208976.93864393 Calculate density matrix (10943.39051s) stopped
T02 >> 1463208976.93872094 Construct density (1015.66608s) started
T02 << 1463208978.27543712 Construct density (1017.00279s) stopped
T02 >> 1463208978.29208708 Symmetrize density (0.06282s) started
T02 << 1463208978.29215693 Symmetrize density (0.06289s) stopped
T02 << 1463208978.29444003 Pseudo density (11975.83530s) stopped
T02 >> 1463208978.29450703 Atomic density matrices (2204.23462s) started
T02 << 1463208981.18947697 Atomic density matrices (2207.12959s) stopped
T02 >> 1463208981.18953395 Multipole moments (11.26835s) started
T02 << 1463208981.20812201 Multipole moments (11.28694s) stopped
T02 >> 1463208981.20814800 Normalize (4.87316s) started
T02 << 1463208981.21453810 Normalize (4.87955s) stopped
T02 >> 1463208981.21458411 Mix (297.77408s) started
T02 << 1463208981.63321805 Mix (298.19271s) stopped
T02 << 1463208981.63327909 Density (14497.39135s) stopped
T02 >> 1463208981.63330793 Hamiltonian (42007.93676s) started
T02 >> 1463208981.63332295 vbar (18.59258s) started
T02 << 1463208981.66183400 vbar (18.62109s) stopped
T02 >> 1463208981.66193390 XC 3D grid (21164.32623s) started
T02 >> 1463208982.12380505 van der Waals (20479.39151s) started
T02 >> 1463208982.23067904 semilocal (4116.45640s) started
T02 << 1463208987.72077394 semilocal (4121.94649s) stopped
T02 >> 1463208987.79131794 redistribute (2092.67518s) started
T02 << 1463208988.68597293 redistribute (2093.56984s) stopped
T02 >> 1463208988.68617296 libvdwxc nonlocal (14135.60490s) started
T02 << 1463209007.77132297 libvdwxc nonlocal (14154.69005s) stopped
T02 >> 1463209007.77137899 redistribute (2093.56987s) started
T02 << 1463209009.43116689 redistribute (2095.22966s) stopped
T02 << 1463209009.43315911 van der Waals (20506.70087s) stopped
T02 << 1463209009.85121298 XC 3D grid (21192.51551s) stopped
T02 >> 1463209009.85126400 Poisson (3672.13816s) started
T02 << 1463209014.35973310 Poisson (3676.64663s) stopped
T02 >> 1463209014.35981393 Hartree integrate/restrict (291.79403s) started
T02 << 1463209014.41175795 Hartree integrate/restrict (291.84597s) stopped
T02 >> 1463209014.41184211 Hartree integrate/restrict (291.84603s) started
T02 << 1463209014.74015403 Hartree integrate/restrict (292.17434s) stopped
T02 >> 1463209014.74024296 Atomic (8734.55046s) started
T02 >> 1463209014.74393201 XC Correction (0.02876s) started
T02 << 1463209014.74396396 XC Correction (0.02879s) stopped
T02 << 1463209028.81700802 Atomic (8748.62723s) stopped
T02 >> 1463209028.81716800 Communicate (8126.30226s) started
T02 << 1463209044.71244788 Communicate (8142.19754s) stopped
T02 << 1463209044.71249199 Hamiltonian (42071.01595s) stopped
T02 >> 1463209044.71251988 LCAO eigensolver (65599.39672s) started
T02 >> 1463209044.71253395 Potential matrix (1356.96582s) started
T02 << 1463209046.13926601 Potential matrix (1358.39255s) stopped
T02 >> 1463209046.13935399 DistributedAtomicCorrection (762.58263s) started
T02 << 1463209047.02838302 DistributedAtomicCorrection (763.47166s) stopped
T02 >> 1463209047.02853394 Distribute overlap matrix (7094.87250s) started
T02 >> 1463209047.02856112 blocked summation (6022.89690s) started
T02 << 1463209055.26452088 blocked summation (6031.13286s) stopped
T02 >> 1463209055.27486205 Scalapack redistribute (1062.84159s) started
T02 << 1463209055.57342601 Scalapack redistribute (1063.14015s) stopped
T02 << 1463209055.57353091 Distribute overlap matrix (7103.41750s) stopped
T02 >> 1463209055.57818103 Blacs Orbital Layouts (53723.47971s) started
T02 >> 1463209055.58645511 General diagonalize (53435.45654s) started
T02 << 1463209111.47335505 General diagonalize (53491.34344s) stopped
T02 >> 1463209111.47340107 Redistribute coefs (4.73996s) started
T02 << 1463209111.47853589 Redistribute coefs (4.74510s) stopped
T02 >> 1463209111.47857594 Send coefs to domains (275.16666s) started
T02 << 1463209111.60994411 Send coefs to domains (275.29803s) stopped
T02 << 1463209111.61046600 Blacs Orbital Layouts (53779.51199s) stopped
T02 >> 1463209111.61050296 Calculate projections (2656.86069s) started
T02 << 1463209114.45407104 Calculate projections (2659.70426s) stopped
T02 << 1463209114.45447898 LCAO eigensolver (65669.13868s) stopped
T02 >> 1463209115.44893003 Density (14497.39136s) started
T02 >> 1463209115.44894505 Pseudo density (11975.83536s) started
T02 >> 1463209115.45138693 Calculate density matrix (10943.39056s) started
T02 << 1463209129.91456509 Calculate density matrix (10957.85374s) stopped
T02 >> 1463209129.91463208 Construct density (1017.00285s) started
T02 << 1463209131.24868298 Construct density (1018.33690s) stopped
T02 >> 1463209131.26362300 Symmetrize density (0.06291s) started
T02 << 1463209131.26367903 Symmetrize density (0.06296s) stopped
T02 << 1463209131.26561499 Pseudo density (11991.65203s) stopped
T02 >> 1463209131.26566792 Atomic density matrices (2207.12962s) started
T02 << 1463209134.15482402 Atomic density matrices (2210.01877s) stopped
T02 >> 1463209134.15487599 Multipole moments (11.28695s) started
T02 << 1463209134.17328191 Multipole moments (11.30536s) stopped
T02 >> 1463209134.17330694 Normalize (4.87959s) started
T02 << 1463209134.17911696 Normalize (4.88540s) stopped
T02 >> 1463209134.17920399 Mix (298.19277s) started
T02 << 1463209134.58955693 Mix (298.60312s) stopped
T02 << 1463209134.58963609 Density (14516.53207s) stopped
T02 >> 1463209134.58966494 Hamiltonian (42071.01596s) started
T02 >> 1463209134.58967996 vbar (18.62115s) started
T02 << 1463209134.61043096 vbar (18.64190s) stopped
T02 >> 1463209134.61050296 XC 3D grid (21192.51555s) started
T02 >> 1463209135.10348392 van der Waals (20506.70093s) started
T02 >> 1463209135.20518494 semilocal (4121.94658s) started
T02 << 1463209140.56581211 semilocal (4127.30720s) stopped
T02 >> 1463209140.63476110 redistribute (2095.22975s) started
T02 << 1463209141.65605903 redistribute (2096.25105s) stopped
T02 >> 1463209141.65620303 libvdwxc nonlocal (14154.69009s) started
T02 << 1463209159.99754596 libvdwxc nonlocal (14173.03144s) stopped
T02 >> 1463209159.99764299 redistribute (2096.25108s) started
T02 << 1463209162.06482410 redistribute (2098.31826s) stopped
T02 << 1463209162.06694698 van der Waals (20533.66440s) stopped
T02 << 1463209162.47371602 XC 3D grid (21220.37876s) stopped
T02 >> 1463209162.47375798 Poisson (3676.64669s) started
T02 << 1463209166.96456003 Poisson (3681.13749s) stopped
T02 >> 1463209166.96466589 Hartree integrate/restrict (292.17438s) started
T02 << 1463209167.00131607 Hartree integrate/restrict (292.21103s) stopped
T02 >> 1463209167.00144506 Hartree integrate/restrict (292.21112s) started
T02 << 1463209167.38066506 Hartree integrate/restrict (292.59034s) stopped
T02 >> 1463209167.38074303 Atomic (8748.62725s) started
T02 >> 1463209167.38378406 XC Correction (0.02881s) started
T02 << 1463209167.38380790 XC Correction (0.02883s) stopped
T02 << 1463209181.21542501 Atomic (8762.46193s) stopped
T02 >> 1463209181.21555901 Communicate (8142.19757s) started
T02 << 1463209196.81694698 Communicate (8157.79896s) stopped
T02 << 1463209196.81697798 Hamiltonian (42133.24327s) stopped
T02 >> 1463209196.81700110 LCAO eigensolver (65669.13870s) started
T02 >> 1463209196.81701303 Potential matrix (1358.39260s) started
T02 << 1463209198.24731207 Potential matrix (1359.82290s) stopped
T02 >> 1463209198.24738097 DistributedAtomicCorrection (763.47170s) started
T02 << 1463209199.12527490 DistributedAtomicCorrection (764.34960s) stopped
T02 >> 1463209199.12538695 Distribute overlap matrix (7103.41751s) started
T02 >> 1463209199.12541103 blocked summation (6031.13290s) started
T02 << 1463209207.27507091 blocked summation (6039.28256s) stopped
T02 >> 1463209207.28428793 Scalapack redistribute (1063.14021s) started
T02 << 1463209207.56976509 Scalapack redistribute (1063.42569s) stopped
T02 << 1463209207.56985092 Distribute overlap matrix (7111.86198s) stopped
T02 >> 1463209207.57432389 Blacs Orbital Layouts (53779.51201s) started
T02 >> 1463209207.58270597 General diagonalize (53491.34347s) started
T02 << 1463209265.19174790 General diagonalize (53548.95252s) stopped
T02 >> 1463209265.19179010 Redistribute coefs (4.74513s) started
T02 << 1463209265.19638705 Redistribute coefs (4.74972s) stopped
T02 >> 1463209265.19644594 Send coefs to domains (275.29806s) started
T02 << 1463209265.31390810 Send coefs to domains (275.41552s) stopped
T02 << 1463209265.31428099 Blacs Orbital Layouts (53837.25197s) stopped
T02 >> 1463209265.31431794 Calculate projections (2659.70431s) started
T02 << 1463209268.14908290 Calculate projections (2662.53908s) stopped
T02 << 1463209268.14942098 LCAO eigensolver (65740.47111s) stopped
T02 << 1463209269.19338989 SCF-cycle (123535.15202s) stopped
T02 >> 1463209273.71493697 Force calculation (16161.21119s) started
T02 >> 1463209273.71496892 LCAO forces (13007.86620s) started
T02 >> 1463209273.71530294 Initial (0.00420s) started
T02 << 1463209273.71531391 Initial (0.00421s) stopped
T02 >> 1463209273.72327209 Get density matrix (6919.92983s) started
T02 << 1463209282.94496703 Get density matrix (6929.15153s) stopped
T02 >> 1463209282.94503593 Potential (1791.34723s) started
T02 << 1463209292.61048007 Potential (1801.01268s) stopped
T02 >> 1463209292.61053491 Get density matrix (6929.15158s) started
T02 << 1463209320.57985306 Get density matrix (6957.12090s) stopped
T02 >> 1463209320.57992101 Prepare TCI loop (552.32749s) started
T02 >> 1463209320.58040094 Get neighbors (407.40664s) started
T02 << 1463209322.71416998 Get neighbors (409.54041s) stopped
T02 >> 1463209322.71514010 broadcast dH (144.70189s) started
T02 << 1463209324.23898411 broadcast dH (146.22574s) stopped
T02 << 1463209324.23902702 Prepare TCI loop (555.98660s) stopped
T02 >> 1463209324.23904610 Not so complicated loop (1200.00592s) started
T02 << 1463209330.58354712 Not so complicated loop (1206.35042s) stopped
T02 >> 1463209330.70963502 Complicated loop (2515.13075s) started
T02 << 1463209344.22728109 Complicated loop (2528.64840s) stopped
T02 >> 1463209344.23757005 Wait for sum (0.02037s) started
T02 << 1463209344.23765397 Wait for sum (0.02046s) stopped
T02 << 1463209344.23766899 LCAO forces (13078.38890s) stopped
T02 << 1463209362.91819501 Force calculation (16250.41445s) stopped
T02 >> 1463209362.93797588 Initialization (28795.85767s) started
T02 << 1463209362.93816900 Initialization (28795.85786s) stopped
T02 >> 1463209362.93842411 Initialization (28795.85788s) started
T02 << 1463209362.93856096 Initialization (28795.85801s) stopped
T02 >> 1463209362.93869996 Initialization (28795.85803s) started
T02 << 1463209362.93883705 Initialization (28795.85816s) stopped
T02 >> 1463209383.25789189 Initialization (28795.85818s) started
T02 >> 1463209383.60435700 Basic WFS set positions (29.58994s) started
T02 >> 1463209383.60438204 Redistribute (0.07246s) started
T02 << 1463209383.60452008 Redistribute (0.07260s) stopped
T02 << 1463209383.80037189 Basic WFS set positions (29.78595s) stopped
T02 >> 1463209383.80043197 Basis functions set positions (438.78434s) started
T02 << 1463209386.43213010 Basis functions set positions (441.41604s) stopped
T02 >> 1463209386.43635988 TCI: Calculate S, T, P (4151.19048s) started
T02 << 1463209412.04458690 TCI: Calculate S, T, P (4176.79871s) stopped
T02 >> 1463209412.04470396 blocked summation (8857.02782s) started
T02 << 1463209472.95395303 blocked summation (8917.93707s) stopped
T02 >> 1463209472.96375394 Scalapack redistribute (918.50265s) started
T02 << 1463209476.43685007 Scalapack redistribute (921.97575s) stopped
T02 >> 1463209476.43772411 blocked summation (8917.93711s) started
T02 << 1463209477.53234601 blocked summation (8919.03173s) stopped
T02 >> 1463209477.54101300 Scalapack redistribute (921.97580s) started
T02 << 1463209477.82436705 Scalapack redistribute (922.25915s) stopped
T02 >> 1463209477.82647300 Redistribute (0.29507s) started
T02 << 1463209477.82729793 Redistribute (0.29590s) stopped
T02 >> 1463209479.81754303 Redistribute (0.29591s) started
T02 << 1463209479.81822300 Redistribute (0.29659s) stopped
T02 >> 1463209479.83164501 LCAO WFS Initialize (14019.75650s) started
T02 >> 1463209479.83170891 Density initialize from wavefunctions (2688.08020s) started
T02 >> 1463209479.83725595 Calculate density matrix (1843.42705s) started
T02 << 1463209489.82416797 Calculate density matrix (1853.41397s) stopped
T02 >> 1463209489.82423091 Construct density (246.39167s) started
T02 << 1463209491.15285206 Construct density (247.72029s) stopped
T02 >> 1463209491.16712308 Symmetrize density (0.01502s) started
T02 << 1463209491.16717911 Symmetrize density (0.01507s) stopped
T02 << 1463209494.31087208 Density initialize from wavefunctions (2702.55937s) stopped
T02 >> 1463209494.31144500 Hamiltonian (11330.62830s) started
T02 >> 1463209494.31147695 vbar (4.49425s) started
T02 << 1463209494.33986592 vbar (4.52264s) stopped
T02 >> 1463209494.34008098 XC 3D grid (5167.44543s) started
T02 >> 1463209494.79693294 van der Waals (4999.76090s) started
T02 >> 1463209494.90104699 semilocal (1015.00560s) started
T02 << 1463209500.37931705 semilocal (1020.48387s) stopped
T02 >> 1463209500.45117211 redistribute (497.10148s) started
T02 << 1463209501.35304594 redistribute (498.00336s) stopped
T02 >> 1463209501.35309005 libvdwxc nonlocal (3454.79743s) started
T02 << 1463209520.05734706 libvdwxc nonlocal (3473.50169s) stopped
T02 >> 1463209520.05741501 redistribute (498.00339s) started
T02 << 1463209522.15204692 redistribute (500.09802s) stopped
T02 << 1463209522.15356708 van der Waals (5027.11754s) stopped
T02 << 1463209522.57190990 XC 3D grid (5195.67726s) stopped
T02 >> 1463209522.57195091 Poisson (1848.39515s) started
T02 << 1463209532.44216990 Poisson (1858.26537s) stopped
T02 >> 1463209532.44222403 Hartree integrate/restrict (71.53889s) started
T02 << 1463209532.47962308 Hartree integrate/restrict (71.57629s) stopped
T02 >> 1463209532.47968411 Hartree integrate/restrict (71.57633s) started
T02 << 1463209532.84755993 Hartree integrate/restrict (71.94421s) stopped
T02 >> 1463209532.84764194 Atomic (2213.91441s) started
T02 >> 1463209532.85158491 XC Correction (0.00739s) started
T02 << 1463209532.85160303 XC Correction (0.00741s) stopped
T02 << 1463209547.09570503 Atomic (2228.16247s) stopped
T02 >> 1463209547.09590292 Communicate (2024.74335s) started
T02 << 1463209562.59502506 Communicate (2040.24248s) stopped
T02 << 1463209562.59506512 Hamiltonian (11398.91192s) stopped
T02 << 1463209562.59507799 LCAO WFS Initialize (14102.51993s) stopped
T02 << 1463209562.60770607 Initialization (28975.20800s) stopped
T02 >> 1463209562.63569188 SCF-cycle (123535.15204s) started
T02 >> 1463209562.63575196 LCAO eigensolver (65740.47113s) started
T02 >> 1463209562.63576508 Potential matrix (1359.82294s) started
T02 << 1463209564.06282806 Potential matrix (1361.25000s) stopped
T02 >> 1463209564.06291103 DistributedAtomicCorrection (764.34963s) started
T02 << 1463209564.93925405 DistributedAtomicCorrection (765.22598s) stopped
T02 >> 1463209564.93936300 Distribute overlap matrix (7111.86199s) started
T02 >> 1463209564.93938589 blocked summation (6039.28259s) started
T02 << 1463209573.32347989 blocked summation (6047.66668s) stopped
T02 >> 1463209573.33346605 Scalapack redistribute (1063.42574s) started
T02 << 1463209573.61740804 Scalapack redistribute (1063.70968s) stopped
T02 << 1463209573.61748409 Distribute overlap matrix (7120.54011s) stopped
T02 >> 1463209573.62142491 Blacs Orbital Layouts (53837.25199s) started
T02 >> 1463209573.62935996 General diagonalize (53548.95255s) started
T02 << 1463209629.67748499 General diagonalize (53605.00068s) stopped
T02 >> 1463209629.67752910 Redistribute coefs (4.74977s) started
T02 << 1463209629.68266010 Redistribute coefs (4.75490s) stopped
T02 >> 1463209629.68269897 Send coefs to domains (275.41556s) started
T02 << 1463209629.78215599 Send coefs to domains (275.51502s) stopped
T02 << 1463209629.78241205 Blacs Orbital Layouts (53893.41297s) stopped
T02 >> 1463209629.78244305 Calculate projections (2662.53913s) started
T02 << 1463209632.61491108 Calculate projections (2665.37160s) stopped
T02 << 1463209632.61523700 LCAO eigensolver (65810.45062s) stopped
T02 >> 1463209633.65089989 Density (14516.53208s) started
T02 >> 1463209633.65091491 Pseudo density (11991.65207s) started
T02 >> 1463209633.65299296 Calculate density matrix (10957.85378s) started
T02 << 1463209648.06473589 Calculate density matrix (10972.26553s) stopped
T02 >> 1463209648.06481695 Construct density (1018.33695s) started
T02 << 1463209649.38922000 Construct density (1019.66136s) stopped
T02 >> 1463209649.40358305 Symmetrize density (0.06298s) started
T02 << 1463209649.40364194 Symmetrize density (0.06304s) stopped
T02 << 1463209649.40546703 Pseudo density (12007.40662s) stopped
T02 >> 1463209649.40552402 Atomic density matrices (2210.01880s) started
T02 << 1463209652.30155301 Atomic density matrices (2212.91483s) stopped
T02 >> 1463209652.30160499 Multipole moments (11.30538s) started
T02 << 1463209652.32113695 Multipole moments (11.32491s) stopped
T02 >> 1463209652.32116199 Normalize (4.88547s) started
T02 << 1463209652.32684803 Normalize (4.89116s) stopped
T02 >> 1463209652.32693696 Mix (298.60320s) started
T02 << 1463209652.68986392 Mix (298.96613s) stopped
T02 << 1463209652.68991303 Density (14535.57110s) stopped
T02 >> 1463209652.68993998 Hamiltonian (42133.24329s) started
T02 >> 1463209652.68995500 vbar (18.64194s) started
T02 << 1463209652.70628405 vbar (18.65827s) stopped
T02 >> 1463209652.70639205 XC 3D grid (21220.37879s) started
T02 >> 1463209653.18566704 van der Waals (20533.66452s) started
T02 >> 1463209653.28940296 semilocal (4127.30730s) started
T02 << 1463209658.75290990 semilocal (4132.77080s) stopped
T02 >> 1463209658.82276893 redistribute (2098.31836s) started
T02 << 1463209659.74381590 redistribute (2099.23940s) stopped
T02 >> 1463209659.74395490 libvdwxc nonlocal (14173.03149s) started
T02 << 1463209678.13957310 libvdwxc nonlocal (14191.42711s) stopped
T02 >> 1463209678.13966703 redistribute (2099.23944s) started
T02 << 1463209680.03383994 redistribute (2101.13361s) stopped
T02 << 1463209680.03568506 van der Waals (20560.51453s) stopped
T02 << 1463209680.44789195 XC 3D grid (21248.12029s) stopped
T02 >> 1463209680.44793105 Poisson (3681.13758s) started
T02 << 1463209684.88035011 Poisson (3685.57000s) stopped
T02 >> 1463209684.88042498 Hartree integrate/restrict (292.59038s) started
T02 << 1463209684.91680288 Hartree integrate/restrict (292.62675s) stopped
T02 >> 1463209684.91686392 Hartree integrate/restrict (292.62679s) started
T02 << 1463209685.25593209 Hartree integrate/restrict (292.96586s) stopped
T02 >> 1463209685.25600910 Atomic (8762.46196s) started
T02 >> 1463209685.25910401 XC Correction (0.02884s) started
T02 << 1463209685.25912309 XC Correction (0.02886s) stopped
T02 << 1463209699.49789405 Atomic (8776.70384s) stopped
T02 >> 1463209699.49802899 Communicate (8157.79898s) started
T02 << 1463209715.19658399 Communicate (8173.49753s) stopped
T02 << 1463209715.19662404 Hamiltonian (42195.74997s) stopped
T02 >> 1463209715.19665098 LCAO eigensolver (65810.45064s) started
T02 >> 1463209715.19666290 Potential matrix (1361.25005s) started
T02 << 1463209716.61832809 Potential matrix (1362.67171s) stopped
T02 >> 1463209716.61841202 DistributedAtomicCorrection (765.22601s) started
T02 << 1463209717.48089290 DistributedAtomicCorrection (766.08849s) stopped
T02 >> 1463209717.48099995 Distribute overlap matrix (7120.54012s) started
T02 >> 1463209717.48102188 blocked summation (6047.66672s) started
T02 << 1463209725.79195690 blocked summation (6055.97765s) stopped
T02 >> 1463209725.80152607 Scalapack redistribute (1063.70974s) started
T02 << 1463209726.08295393 Scalapack redistribute (1063.99117s) stopped
T02 << 1463209726.08303308 Distribute overlap matrix (7129.14216s) stopped
T02 >> 1463209726.08694911 Blacs Orbital Layouts (53893.41299s) started
T02 >> 1463209726.09470296 General diagonalize (53605.00071s) started
T02 << 1463209783.45289612 General diagonalize (53662.35890s) stopped
T02 >> 1463209783.45293903 Redistribute coefs (4.75493s) started
T02 << 1463209783.45772099 Redistribute coefs (4.75971s) stopped
T02 >> 1463209783.45776105 Send coefs to domains (275.51507s) started
T02 << 1463209783.66787505 Send coefs to domains (275.72519s) stopped
T02 << 1463209783.66807103 Blacs Orbital Layouts (53950.99411s) stopped
T02 >> 1463209783.66811109 Calculate projections (2665.37164s) started
T02 << 1463209786.49947405 Calculate projections (2668.20300s) stopped
T02 << 1463209786.49981594 LCAO eigensolver (65881.75380s) stopped
T02 >> 1463209787.52241492 Density (14535.57111s) started
T02 >> 1463209787.52242994 Pseudo density (12007.40667s) started
T02 >> 1463209787.52452993 Calculate density matrix (10972.26559s) started
T02 << 1463209801.91241908 Calculate density matrix (10986.65348s) stopped
T02 >> 1463209801.91247392 Construct density (1019.66141s) started
T02 << 1463209803.24068809 Construct density (1020.98962s) stopped
T02 >> 1463209803.25531197 Symmetrize density (0.06306s) started
T02 << 1463209803.25536704 Symmetrize density (0.06311s) stopped
T02 << 1463209803.25723791 Pseudo density (12023.14147s) stopped
T02 >> 1463209803.25729394 Atomic density matrices (2212.91485s) started
T02 << 1463209806.19022989 Atomic density matrices (2215.84779s) stopped
T02 >> 1463209806.19028211 Multipole moments (11.32493s) started
T02 << 1463209806.20992899 Multipole moments (11.34457s) stopped
T02 >> 1463209806.20995402 Normalize (4.89122s) started
T02 << 1463209806.21574402 Normalize (4.89701s) stopped
T02 >> 1463209806.21583509 Mix (298.96618s) started
T02 << 1463209806.58785796 Mix (299.33820s) stopped
T02 << 1463209806.58793497 Density (14554.63663s) stopped
T02 >> 1463209806.58796597 Hamiltonian (42195.74999s) started
T02 >> 1463209806.58798289 vbar (18.65833s) started
T02 << 1463209806.61137509 vbar (18.68172s) stopped
T02 >> 1463209806.61147499 XC 3D grid (21248.12032s) started
T02 >> 1463209807.10731792 van der Waals (20560.51462s) started
T02 >> 1463209807.20954394 semilocal (4132.77092s) started
T02 << 1463209812.56774807 semilocal (4138.12912s) stopped
T02 >> 1463209812.64268589 redistribute (2101.13368s) started
T02 << 1463209813.65998197 redistribute (2102.15098s) stopped
T02 >> 1463209813.66024899 libvdwxc nonlocal (14191.42718s) started
T02 << 1463209832.04481006 libvdwxc nonlocal (14209.81174s) stopped
T02 >> 1463209832.04487991 redistribute (2102.15101s) started
T02 << 1463209833.85278702 redistribute (2103.95892s) stopped
T02 << 1463209833.85393500 van der Waals (20587.26124s) stopped
T02 << 1463209834.27430391 XC 3D grid (21275.78315s) stopped
T02 >> 1463209834.27434611 Poisson (3685.57005s) started
T02 << 1463209838.64316201 Poisson (3689.93887s) stopped
T02 >> 1463209838.64323092 Hartree integrate/restrict (292.96589s) started
T02 << 1463209838.67913008 Hartree integrate/restrict (293.00179s) stopped
T02 >> 1463209838.67928696 Hartree integrate/restrict (293.00190s) started
T02 << 1463209839.01861000 Hartree integrate/restrict (293.34122s) stopped
T02 >> 1463209839.01875997 Atomic (8776.70387s) started
T02 >> 1463209839.02192593 XC Correction (0.02887s) started
T02 << 1463209839.02194405 XC Correction (0.02889s) stopped
T02 << 1463209853.27724791 Atomic (8790.96235s) stopped
T02 >> 1463209853.27737403 Communicate (8173.49756s) started
T02 << 1463209868.98383808 Communicate (8189.20402s) stopped
T02 << 1463209868.98387098 Hamiltonian (42258.14589s) stopped
T02 >> 1463209868.98389602 LCAO eigensolver (65881.75382s) started
T02 >> 1463209868.98390794 Potential matrix (1362.67176s) started
T02 << 1463209870.41387296 Potential matrix (1364.10172s) stopped
T02 >> 1463209870.41394210 DistributedAtomicCorrection (766.08853s) started
T02 << 1463209871.29038811 DistributedAtomicCorrection (766.96498s) stopped
T02 >> 1463209871.29049492 Distribute overlap matrix (7129.14217s) started
T02 >> 1463209871.29051805 blocked summation (6055.97768s) started
T02 << 1463209879.52424693 blocked summation (6064.21141s) stopped
T02 >> 1463209879.53309011 Scalapack redistribute (1063.99123s) started
T02 << 1463209879.82318211 Scalapack redistribute (1064.28132s) stopped
T02 << 1463209879.82325792 Distribute overlap matrix (7137.67493s) stopped
T02 >> 1463209879.82723689 Blacs Orbital Layouts (53950.99413s) started
T02 >> 1463209879.83506489 General diagonalize (53662.35894s) started
T02 << 1463209933.58276606 General diagonalize (53716.10664s) stopped
T02 >> 1463209933.58280802 Redistribute coefs (4.75974s) started
T02 << 1463209933.58778405 Redistribute coefs (4.76472s) stopped
T02 >> 1463209933.58782411 Send coefs to domains (275.72522s) started
T02 << 1463209933.70121288 Send coefs to domains (275.83861s) stopped
T02 << 1463209933.70141006 Blacs Orbital Layouts (54004.86831s) stopped
T02 >> 1463209933.70145011 Calculate projections (2668.20305s) started
T02 << 1463209936.53255391 Calculate projections (2671.03416s) stopped
T02 << 1463209936.53274393 LCAO eigensolver (65949.30267s) stopped
T02 >> 1463209937.55498099 Density (14554.63664s) started
T02 >> 1463209937.55499601 Pseudo density (12023.14152s) started
T02 >> 1463209937.55712700 Calculate density matrix (10986.65352s) started
T02 << 1463209952.00721908 Calculate density matrix (11001.10361s) stopped
T02 >> 1463209952.00726700 Construct density (1020.98967s) started
T02 << 1463209953.33574009 Construct density (1022.31814s) stopped
T02 >> 1463209953.35000396 Symmetrize density (0.06313s) started
T02 << 1463209953.35005808 Symmetrize density (0.06318s) stopped
T02 << 1463209953.35191607 Pseudo density (12038.93844s) stopped
T02 >> 1463209953.35197592 Atomic density matrices (2215.84781s) started
T02 << 1463209956.35582805 Atomic density matrices (2218.85166s) stopped
T02 >> 1463209956.35588002 Multipole moments (11.34459s) started
T02 << 1463209956.37678194 Multipole moments (11.36549s) stopped
T02 >> 1463209956.37680602 Normalize (4.89709s) started
T02 << 1463209956.38255692 Normalize (4.90284s) stopped
T02 >> 1463209956.38264298 Mix (299.33828s) started
T02 << 1463209956.79722595 Mix (299.75286s) stopped
T02 << 1463209956.79729104 Density (14573.87895s) stopped
T02 >> 1463209956.79732108 Hamiltonian (42258.14590s) started
T02 >> 1463209956.79733610 vbar (18.68178s) started
T02 << 1463209956.81607008 vbar (18.70051s) stopped
T02 >> 1463209956.81616592 XC 3D grid (21275.78318s) started
T02 >> 1463209957.29430199 van der Waals (20587.26127s) started
T02 >> 1463209957.39711404 semilocal (4138.12922s) started
T02 << 1463209962.76840210 semilocal (4143.50051s) stopped
T02 >> 1463209962.83948207 redistribute (2103.95895s) started
T02 << 1463209963.85384703 redistribute (2104.97332s) stopped
T02 >> 1463209963.85398507 libvdwxc nonlocal (14209.81179s) started
T02 << 1463209982.09981990 libvdwxc nonlocal (14228.05763s) stopped
T02 >> 1463209982.09989500 redistribute (2104.97335s) started
T02 << 1463209984.02675200 redistribute (2106.90021s) stopped
T02 << 1463209984.02781796 van der Waals (20613.99478s) stopped
T02 << 1463209984.45188689 XC 3D grid (21303.41890s) stopped
T02 >> 1463209984.45192790 Poisson (3689.93892s) started
T02 << 1463209988.83215404 Poisson (3694.31914s) stopped
T02 >> 1463209988.83226299 Hartree integrate/restrict (293.34130s) started
T02 << 1463209988.86771703 Hartree integrate/restrict (293.37675s) stopped
T02 >> 1463209988.86785293 Hartree integrate/restrict (293.37685s) started
T02 << 1463209989.20466495 Hartree integrate/restrict (293.71366s) stopped
T02 >> 1463209989.20475888 Atomic (8790.96238s) started
T02 >> 1463209989.20802307 XC Correction (0.02890s) started
T02 << 1463209989.20804000 XC Correction (0.02892s) stopped
T02 << 1463210003.46462393 Atomic (8805.22224s) stopped
T02 >> 1463210003.46475506 Communicate (8189.20405s) started
T02 << 1463210018.99479008 Communicate (8204.73408s) stopped
T02 << 1463210018.99482012 Hamiltonian (42320.34340s) stopped
T02 >> 1463210018.99484205 LCAO eigensolver (65949.30269s) started
T02 >> 1463210018.99485397 Potential matrix (1364.10176s) started
T02 << 1463210020.41625309 Potential matrix (1365.52316s) stopped
T02 >> 1463210020.41632199 DistributedAtomicCorrection (766.96501s) started
T02 << 1463210021.28569102 DistributedAtomicCorrection (767.83438s) stopped
T02 >> 1463210021.28579497 Distribute overlap matrix (7137.67494s) started
T02 >> 1463210021.28581810 blocked summation (6064.21145s) started
T02 << 1463210029.56832409 blocked summation (6072.49395s) stopped
T02 >> 1463210029.57782602 Scalapack redistribute (1064.28137s) started
T02 << 1463210029.86753988 Scalapack redistribute (1064.57109s) stopped
T02 << 1463210029.86759090 Distribute overlap matrix (7146.25674s) stopped
T02 >> 1463210029.87237096 Blacs Orbital Layouts (54004.86833s) started
T02 >> 1463210029.88044810 General diagonalize (53716.10668s) started
T02 << 1463210085.85722995 General diagonalize (53772.08346s) stopped
T02 >> 1463210085.85727191 Redistribute coefs (4.76475s) started
T02 << 1463210085.86212611 Redistribute coefs (4.76960s) stopped
T02 >> 1463210085.86216402 Send coefs to domains (275.83864s) started
T02 << 1463210086.01567197 Send coefs to domains (275.99215s) stopped
T02 << 1463210086.01587796 Blacs Orbital Layouts (54061.01183s) stopped
T02 >> 1463210086.01591492 Calculate projections (2671.03420s) started
T02 << 1463210088.84724998 Calculate projections (2673.86554s) stopped
T02 << 1463210088.84743309 LCAO eigensolver (66019.15528s) stopped
T02 >> 1463210089.87001300 Density (14573.87897s) started
T02 >> 1463210089.87002802 Pseudo density (12038.93849s) started
T02 >> 1463210089.87194300 Calculate density matrix (11001.10365s) started
T02 << 1463210104.36750698 Calculate density matrix (11015.59921s) stopped
T02 >> 1463210104.36758709 Construct density (1022.31820s) started
T02 << 1463210105.69703102 Construct density (1023.64764s) stopped
T02 >> 1463210105.71146297 Symmetrize density (0.06320s) started
T02 << 1463210105.71151900 Symmetrize density (0.06325s) stopped
T02 << 1463210105.71336007 Pseudo density (12054.78182s) stopped
T02 >> 1463210105.71341610 Atomic density matrices (2218.85169s) started
T02 << 1463210108.66759300 Atomic density matrices (2221.80587s) stopped
T02 >> 1463210108.66764903 Multipole moments (11.36551s) started
T02 << 1463210108.68710303 Multipole moments (11.38497s) stopped
T02 >> 1463210108.68712807 Normalize (4.90290s) started
T02 << 1463210108.69286489 Normalize (4.90864s) stopped
T02 >> 1463210108.69295692 Mix (299.75292s) started
T02 << 1463210109.07427907 Mix (300.13424s) stopped
T02 << 1463210109.07434511 Density (14593.08330s) stopped
T02 >> 1463210109.07437301 Hamiltonian (42320.34341s) started
T02 >> 1463210109.07438803 vbar (18.70057s) started
T02 << 1463210109.09526396 vbar (18.72144s) stopped
T02 >> 1463210109.09537101 XC 3D grid (21303.41893s) started
T02 >> 1463210109.58985496 van der Waals (20613.99481s) started
T02 >> 1463210109.69278789 semilocal (4143.50063s) started
T02 << 1463210115.08982491 semilocal (4148.89766s) stopped
T02 >> 1463210115.16740608 redistribute (2106.90025s) started
T02 << 1463210116.18675208 redistribute (2107.91959s) stopped
T02 >> 1463210116.18688893 libvdwxc nonlocal (14228.05768s) started
T02 << 1463210134.49961495 libvdwxc nonlocal (14246.37041s) stopped
T02 >> 1463210134.49979711 redistribute (2107.91963s) started
T02 << 1463210136.28781700 redistribute (2109.70765s) stopped
T02 << 1463210136.28899693 van der Waals (20640.69395s) stopped
T02 << 1463210136.71364903 XC 3D grid (21331.03721s) stopped
T02 >> 1463210136.71368909 Poisson (3694.31923s) started
T02 << 1463210141.05977893 Poisson (3698.66532s) stopped
T02 >> 1463210141.05985498 Hartree integrate/restrict (293.71370s) started
T02 << 1463210141.09636402 Hartree integrate/restrict (293.75021s) stopped
T02 >> 1463210141.09650707 Hartree integrate/restrict (293.75031s) started
T02 << 1463210141.42717600 Hartree integrate/restrict (294.08097s) stopped
T02 >> 1463210141.42730689 Atomic (8805.22227s) started
T02 >> 1463210141.43036604 XC Correction (0.02893s) started
T02 << 1463210141.43038392 XC Correction (0.02895s) stopped
T02 << 1463210155.48371506 Atomic (8819.27868s) stopped
T02 >> 1463210155.48384500 Communicate (8204.73410s) started
T02 << 1463210170.64690208 Communicate (8219.89716s) stopped
T02 << 1463210170.64693308 Hamiltonian (42381.91597s) stopped
T02 >> 1463210170.64695597 LCAO eigensolver (66019.15530s) started
T02 >> 1463210170.64696789 Potential matrix (1365.52320s) started
T02 << 1463210172.07342911 Potential matrix (1366.94966s) stopped
T02 >> 1463210172.07350111 DistributedAtomicCorrection (767.83442s) started
T02 << 1463210172.94771290 DistributedAtomicCorrection (768.70863s) stopped
T02 >> 1463210172.94781494 Distribute overlap matrix (7146.25675s) started
T02 >> 1463210172.94783807 blocked summation (6072.49398s) started
T02 << 1463210181.28811598 blocked summation (6080.83426s) stopped
T02 >> 1463210181.29791498 Scalapack redistribute (1064.57112s) started
T02 << 1463210181.58778811 Scalapack redistribute (1064.86100s) stopped
T02 << 1463210181.58785701 Distribute overlap matrix (7154.89679s) stopped
T02 >> 1463210181.59184289 Blacs Orbital Layouts (54061.01185s) started
T02 >> 1463210181.59969401 General diagonalize (53772.08349s) started
T02 << 1463210238.83363008 General diagonalize (53829.31743s) stopped
T02 >> 1463210238.83367395 Redistribute coefs (4.76963s) started
T02 << 1463210238.83822703 Redistribute coefs (4.77419s) stopped
T02 >> 1463210238.83826709 Send coefs to domains (275.99219s) started
T02 << 1463210238.99148512 Send coefs to domains (276.14540s) stopped
T02 << 1463210238.99170303 Blacs Orbital Layouts (54118.41171s) stopped
T02 >> 1463210238.99174500 Calculate projections (2673.86558s) started
T02 << 1463210241.82546902 Calculate projections (2676.69931s) stopped
T02 << 1463210241.82580900 LCAO eigensolver (66090.33415s) stopped
T02 << 1463210242.84089804 SCF-cycle (124215.35725s) stopped
T02 >> 1463210247.38080692 Force calculation (16250.41448s) started
T02 >> 1463210247.38084102 LCAO forces (13078.38891s) started
T02 >> 1463210247.38117003 Initial (0.00422s) started
T02 << 1463210247.38118100 Initial (0.00423s) stopped
T02 >> 1463210247.38899589 Get density matrix (6957.12094s) started
T02 << 1463210256.60587406 Get density matrix (6966.33782s) stopped
T02 >> 1463210256.60591888 Potential (1801.01272s) started
T02 << 1463210266.18019891 Potential (1810.58700s) stopped
T02 >> 1463210266.18025589 Get density matrix (6966.33785s) started
T02 << 1463210295.17646790 Get density matrix (6995.33406s) stopped
T02 >> 1463210295.17652988 Prepare TCI loop (555.98661s) started
T02 >> 1463210295.17702103 Get neighbors (409.54046s) started
T02 << 1463210297.30056095 Get neighbors (411.66400s) stopped
T02 >> 1463210297.30128503 broadcast dH (146.22576s) started
T02 << 1463210298.81461906 broadcast dH (147.73910s) stopped
T02 << 1463210298.81466103 Prepare TCI loop (559.62474s) stopped
T02 >> 1463210298.81468010 Not so complicated loop (1206.35045s) started
T02 << 1463210305.24726701 Not so complicated loop (1212.78304s) stopped
T02 >> 1463210305.37533593 Complicated loop (2528.64843s) started
T02 << 1463210318.94430900 Complicated loop (2542.21741s) stopped
T02 >> 1463210318.95536304 Wait for sum (0.02047s) started
T02 << 1463210318.95545411 Wait for sum (0.02057s) stopped
T02 << 1463210318.95546889 LCAO forces (13149.96354s) stopped
T02 << 1463210336.29438710 Force calculation (16339.32806s) stopped
T02 >> 1463210336.31381392 Initialization (28975.20801s) started
T02 << 1463210336.31399608 Initialization (28975.20820s) stopped
T02 >> 1463210336.31425691 Initialization (28975.20821s) started
T02 << 1463210336.31439209 Initialization (28975.20835s) stopped
T02 >> 1463210336.31452394 Initialization (28975.20836s) started
T02 << 1463210336.31466389 Initialization (28975.20850s) stopped
T02 >> 1463210356.70353007 Initialization (28975.20852s) started
T02 >> 1463210356.73333812 Basic WFS set positions (29.78598s) started
T02 >> 1463210356.73336005 Redistribute (0.07261s) started
T02 << 1463210356.73348808 Redistribute (0.07274s) stopped
T02 << 1463210356.93031502 Basic WFS set positions (29.98296s) stopped
T02 >> 1463210356.93038797 Basis functions set positions (441.41606s) started
T02 << 1463210359.51686502 Basis functions set positions (444.00254s) stopped
T02 >> 1463210359.52065611 TCI: Calculate S, T, P (4176.79874s) started
T02 << 1463210385.05573797 TCI: Calculate S, T, P (4202.33383s) stopped
T02 >> 1463210385.05585408 blocked summation (8919.03176s) started
T02 << 1463210447.33769011 blocked summation (8981.31360s) stopped
T02 >> 1463210447.34732890 Scalapack redistribute (922.25920s) started
T02 << 1463210448.73782492 Scalapack redistribute (923.64970s) stopped
T02 >> 1463210448.73887205 blocked summation (8981.31363s) started
T02 << 1463210449.62653899 blocked summation (8982.20130s) stopped
T02 >> 1463210449.63567901 Scalapack redistribute (923.64975s) started
T02 << 1463210449.96074605 Scalapack redistribute (923.97482s) stopped
T02 >> 1463210449.96292901 Redistribute (0.29661s) started
T02 << 1463210449.96374106 Redistribute (0.29742s) stopped
T02 >> 1463210451.98721910 Redistribute (0.29744s) started
T02 << 1463210451.98794103 Redistribute (0.29816s) stopped
T02 >> 1463210452.00066495 LCAO WFS Initialize (14102.51995s) started
T02 >> 1463210452.00072289 Density initialize from wavefunctions (2702.55944s) started
T02 >> 1463210452.00749397 Calculate density matrix (1853.41402s) started
T02 << 1463210461.90118599 Calculate density matrix (1863.30771s) stopped
T02 >> 1463210461.90124798 Construct density (247.72034s) started
T02 << 1463210463.22755194 Construct density (249.04664s) stopped
T02 >> 1463210463.24185109 Symmetrize density (0.01509s) started
T02 << 1463210463.24190688 Symmetrize density (0.01515s) stopped
T02 << 1463210466.51787996 Density initialize from wavefunctions (2717.07659s) stopped
T02 >> 1463210466.51832604 Hamiltonian (11398.91193s) started
T02 >> 1463210466.51834512 vbar (4.52277s) started
T02 << 1463210466.54285312 vbar (4.54728s) stopped
T02 >> 1463210466.54298902 XC 3D grid (5195.67729s) started
T02 >> 1463210466.96213889 van der Waals (5027.11762s) started
T02 >> 1463210467.06922889 semilocal (1020.48392s) started
T02 << 1463210472.51313901 semilocal (1025.92783s) stopped
T02 >> 1463210472.57910204 redistribute (500.09807s) started
T02 << 1463210473.51077509 redistribute (501.02975s) stopped
T02 >> 1463210473.51081800 libvdwxc nonlocal (3473.50174s) started
T02 << 1463210491.90177894 libvdwxc nonlocal (3491.89270s) stopped
T02 >> 1463210491.90184593 redistribute (501.02978s) started
T02 << 1463210493.72880912 redistribute (502.85674s) stopped
T02 << 1463210493.72981405 van der Waals (5053.88529s) stopped
T02 << 1463210494.16759992 XC 3D grid (5223.30190s) stopped
T02 >> 1463210494.16764903 Poisson (1858.26541s) started
T02 << 1463210503.72022796 Poisson (1867.81799s) stopped
T02 >> 1463210503.72031689 Hartree integrate/restrict (71.94424s) started
T02 << 1463210503.76562905 Hartree integrate/restrict (71.98955s) stopped
T02 >> 1463210503.76569295 Hartree integrate/restrict (71.98959s) started
T02 << 1463210504.09301710 Hartree integrate/restrict (72.31692s) stopped
T02 >> 1463210504.09310508 Atomic (2228.16250s) started
T02 >> 1463210504.09848309 XC Correction (0.00743s) started
T02 << 1463210504.09851599 XC Correction (0.00746s) stopped
T02 << 1463210518.43808103 Atomic (2242.50748s) stopped
T02 >> 1463210518.43834901 Communicate (2040.24250s) started
T02 << 1463210534.65460896 Communicate (2056.45876s) stopped
T02 << 1463210534.65464807 Hamiltonian (11467.04826s) stopped
T02 << 1463210534.65466595 LCAO WFS Initialize (14185.17395s) stopped
T02 << 1463210534.66797304 Initialization (29153.17297s) stopped
T02 >> 1463210534.69835997 SCF-cycle (124215.35727s) started
T02 >> 1463210534.69842792 LCAO eigensolver (66090.33417s) started
T02 >> 1463210534.69844294 Potential matrix (1366.94971s) started
T02 << 1463210536.12984490 Potential matrix (1368.38111s) stopped
T02 >> 1463210536.12993097 DistributedAtomicCorrection (768.70867s) started
T02 << 1463210537.04092908 DistributedAtomicCorrection (769.61966s) stopped
T02 >> 1463210537.04108095 Distribute overlap matrix (7154.89680s) started
T02 >> 1463210537.04110694 blocked summation (6080.83430s) started
T02 << 1463210545.05281901 blocked summation (6088.84601s) stopped
T02 >> 1463210545.06189394 Scalapack redistribute (1064.86105s) started
T02 << 1463210545.35598707 Scalapack redistribute (1065.15514s) stopped
T02 << 1463210545.35609508 Distribute overlap matrix (7163.21182s) stopped
T02 >> 1463210545.36069608 Blacs Orbital Layouts (54118.41173s) started
T02 >> 1463210545.36846805 General diagonalize (53829.31746s) started
T02 << 1463210601.56558108 General diagonalize (53885.51458s) stopped
T02 >> 1463210601.56563401 Redistribute coefs (4.77422s) started
T02 << 1463210601.57103300 Redistribute coefs (4.77961s) stopped
T02 >> 1463210601.57110190 Send coefs to domains (276.14544s) started
T02 << 1463210601.99626303 Send coefs to domains (276.57060s) stopped
T02 << 1463210601.99648404 Blacs Orbital Layouts (54175.04752s) stopped
T02 >> 1463210601.99652100 Calculate projections (2676.69936s) started
T02 << 1463210604.83236003 Calculate projections (2679.53520s) stopped
T02 << 1463210604.83256698 LCAO eigensolver (66160.46831s) stopped
T02 >> 1463210605.83579493 Density (14593.08331s) started
T02 >> 1463210605.83581305 Pseudo density (12054.78186s) started
T02 >> 1463210605.83840203 Calculate density matrix (11015.59928s) started
T02 << 1463210621.35344791 Calculate density matrix (11031.11432s) stopped
T02 >> 1463210621.35351396 Construct density (1023.64769s) started
T02 << 1463210622.68310690 Construct density (1024.97728s) stopped
T02 >> 1463210622.69929600 Symmetrize density (0.06327s) started
T02 << 1463210622.69936395 Symmetrize density (0.06334s) stopped
T02 << 1463210622.70168996 Pseudo density (12071.64774s) stopped
T02 >> 1463210622.70175695 Atomic density matrices (2221.80589s) started
T02 << 1463210625.57683706 Atomic density matrices (2224.68097s) stopped
T02 >> 1463210625.57689595 Multipole moments (11.38498s) started
T02 << 1463210625.59459305 Multipole moments (11.40268s) stopped
T02 >> 1463210625.59461808 Normalize (4.90871s) started
T02 << 1463210625.60075498 Normalize (4.91485s) stopped
T02 >> 1463210625.60080004 Mix (300.13431s) started
T02 << 1463210625.94524097 Mix (300.47875s) stopped
T02 << 1463210625.94533396 Density (14613.19285s) stopped
T02 >> 1463210625.94537592 Hamiltonian (42381.91599s) started
T02 >> 1463210625.94539404 vbar (18.72150s) started
T02 << 1463210625.97333694 vbar (18.74944s) stopped
T02 >> 1463210625.97341800 XC 3D grid (21331.03724s) started
T02 >> 1463210626.46289110 van der Waals (20640.69397s) started
T02 >> 1463210626.56865096 semilocal (4148.89779s) started
T02 << 1463210632.00509596 semilocal (4154.33424s) stopped
T02 >> 1463210632.07292891 redistribute (2109.70770s) started
T02 << 1463210632.99155498 redistribute (2110.62632s) stopped
T02 >> 1463210632.99175811 libvdwxc nonlocal (14246.37057s) started
T02 << 1463210651.99662495 libvdwxc nonlocal (14265.37544s) stopped
T02 >> 1463210651.99669504 redistribute (2110.62636s) started
T02 << 1463210653.56297803 redistribute (2112.19265s) stopped
T02 << 1463210653.56426597 van der Waals (20667.79535s) stopped
T02 << 1463210654.00008512 XC 3D grid (21359.06391s) stopped
T02 >> 1463210654.00014591 Poisson (3698.66537s) started
T02 << 1463210658.57297397 Poisson (3703.23820s) stopped
T02 >> 1463210658.57303905 Hartree integrate/restrict (294.08104s) started
T02 << 1463210658.61178398 Hartree integrate/restrict (294.11979s) stopped
T02 >> 1463210658.61189103 Hartree integrate/restrict (294.11986s) started
T02 << 1463210658.97780299 Hartree integrate/restrict (294.48577s) stopped
T02 >> 1463210658.97790098 Atomic (8819.27870s) started
T02 >> 1463210658.98131609 XC Correction (0.02896s) started
T02 << 1463210658.98133492 XC Correction (0.02898s) stopped
T02 << 1463210673.31747508 Atomic (8833.61827s) stopped
T02 >> 1463210673.31762290 Communicate (8219.89718s) started
T02 << 1463210689.44370699 Communicate (8236.02326s) stopped
T02 << 1463210689.44374609 Hamiltonian (42445.41436s) stopped
T02 >> 1463210689.44377208 LCAO eigensolver (66160.46833s) started
T02 >> 1463210689.44378495 Potential matrix (1368.38116s) started
T02 << 1463210690.86584902 Potential matrix (1369.80322s) stopped
T02 >> 1463210690.86591911 DistributedAtomicCorrection (769.61971s) started
T02 << 1463210691.73496199 DistributedAtomicCorrection (770.48875s) stopped
T02 >> 1463210691.73508000 Distribute overlap matrix (7163.21183s) started
T02 >> 1463210691.73510289 blocked summation (6088.84604s) started
T02 << 1463210699.76903009 blocked summation (6096.87997s) stopped
T02 >> 1463210699.77815390 Scalapack redistribute (1065.15520s) started
T02 << 1463210700.07487011 Scalapack redistribute (1065.45191s) stopped
T02 << 1463210700.07494593 Distribute overlap matrix (7171.55170s) stopped
T02 >> 1463210700.07971001 Blacs Orbital Layouts (54175.04754s) started
T02 >> 1463210700.08749294 General diagonalize (53885.51462s) started
T02 << 1463210757.81618094 General diagonalize (53943.24331s) stopped
T02 >> 1463210757.81623602 Redistribute coefs (4.77967s) started
T02 << 1463210757.82161903 Redistribute coefs (4.78505s) stopped
T02 >> 1463210757.82168698 Send coefs to domains (276.57064s) started
T02 << 1463210758.17219806 Send coefs to domains (276.92115s) stopped
T02 << 1463210758.17244291 Blacs Orbital Layouts (54233.14027s) stopped
T02 >> 1463210758.17248988 Calculate projections (2679.53526s) started
T02 << 1463210761.01254201 Calculate projections (2682.37531s) stopped
T02 << 1463210761.01278496 LCAO eigensolver (66232.03734s) stopped
T02 >> 1463210762.01240611 Density (14613.19287s) started
T02 >> 1463210762.01242304 Pseudo density (12071.64779s) started
T02 >> 1463210762.01500010 Calculate density matrix (11031.11436s) started
T02 << 1463210776.47065806 Calculate density matrix (11045.57002s) stopped
T02 >> 1463210776.47077107 Construct density (1024.97734s) started
T02 << 1463210777.79995108 Construct density (1026.30652s) stopped
T02 >> 1463210777.81615496 Symmetrize density (0.06336s) started
T02 << 1463210777.81622291 Symmetrize density (0.06343s) stopped
T02 << 1463210777.81853795 Pseudo density (12087.45391s) stopped
T02 >> 1463210777.81860495 Atomic density matrices (2224.68100s) started
T02 << 1463210780.65028906 Atomic density matrices (2227.51269s) stopped
T02 >> 1463210780.65034604 Multipole moments (11.40270s) started
T02 << 1463210780.66806412 Multipole moments (11.42042s) stopped
T02 >> 1463210780.66808891 Normalize (4.91488s) started
T02 << 1463210780.67426395 Normalize (4.92106s) stopped
T02 >> 1463210780.67430997 Mix (300.47884s) started
T02 << 1463210781.01720905 Mix (300.82174s) stopped
T02 << 1463210781.01728010 Density (14632.19774s) stopped
T02 >> 1463210781.01731300 Hamiltonian (42445.41437s) started
T02 >> 1463210781.01732993 vbar (18.74948s) started
T02 << 1463210781.04318905 vbar (18.77534s) stopped
T02 >> 1463210781.04332304 XC 3D grid (21359.06396s) started
T02 >> 1463210781.55921602 van der Waals (20667.79538s) started
T02 >> 1463210781.66485000 semilocal (4154.33430s) started
T02 << 1463210787.12946701 semilocal (4159.79891s) stopped
T02 >> 1463210787.19963098 redistribute (2112.19269s) started
T02 << 1463210788.10487604 redistribute (2113.09793s) stopped
T02 >> 1463210788.10507703 libvdwxc nonlocal (14265.37549s) started
T02 << 1463210806.75755405 libvdwxc nonlocal (14284.02797s) stopped
T02 >> 1463210806.75766206 redistribute (2113.09799s) started
T02 << 1463210808.38322902 redistribute (2114.72356s) stopped
T02 << 1463210808.38460898 van der Waals (20694.62077s) stopped
T02 << 1463210808.80964398 XC 3D grid (21386.83028s) stopped
T02 >> 1463210808.80969095 Poisson (3703.23824s) started
T02 << 1463210813.27744889 Poisson (3707.70600s) stopped
T02 >> 1463210813.27752900 Hartree integrate/restrict (294.48582s) started
T02 << 1463210813.32052493 Hartree integrate/restrict (294.52881s) stopped
T02 >> 1463210813.32057595 Hartree integrate/restrict (294.52884s) started
T02 << 1463210813.65293694 Hartree integrate/restrict (294.86120s) stopped
T02 >> 1463210813.65302110 Atomic (8833.61830s) started
T02 >> 1463210813.65666008 XC Correction (0.02899s) started
T02 << 1463210813.65669394 XC Correction (0.02903s) stopped
T02 << 1463210828.01403904 Atomic (8847.97932s) stopped
T02 >> 1463210828.01419401 Communicate (8236.02329s) started
T02 << 1463210843.98746490 Communicate (8251.99656s) stopped
T02 << 1463210843.98749089 Hamiltonian (42508.38455s) stopped
T02 >> 1463210843.98751402 LCAO eigensolver (66232.03736s) started
T02 >> 1463210843.98752689 Potential matrix (1369.80326s) started
T02 << 1463210845.42190504 Potential matrix (1371.23764s) stopped
T02 >> 1463210845.42199302 DistributedAtomicCorrection (770.48879s) started
T02 << 1463210846.28382397 DistributedAtomicCorrection (771.35062s) stopped
T02 >> 1463210846.28396797 Distribute overlap matrix (7171.55171s) started
T02 >> 1463210846.28399301 blocked summation (6096.88000s) started
T02 << 1463210854.32214808 blocked summation (6104.91816s) stopped
T02 >> 1463210854.33229995 Scalapack redistribute (1065.45195s) started
T02 << 1463210854.62506604 Scalapack redistribute (1065.74472s) stopped
T02 << 1463210854.62515092 Distribute overlap matrix (7179.89289s) stopped
T02 >> 1463210854.63011789 Blacs Orbital Layouts (54233.14029s) started
T02 >> 1463210854.63789392 General diagonalize (53943.24335s) started
T02 << 1463210911.41242099 General diagonalize (54000.01788s) stopped
T02 >> 1463210911.41247296 Redistribute coefs (4.78511s) started
T02 << 1463210911.41765094 Redistribute coefs (4.79029s) stopped
T02 >> 1463210911.41770196 Send coefs to domains (276.92120s) started
T02 << 1463210911.52814102 Send coefs to domains (277.03164s) stopped
T02 << 1463210911.52838206 Blacs Orbital Layouts (54290.03855s) stopped
T02 >> 1463210911.52842808 Calculate projections (2682.37538s) started
T02 << 1463210914.36411691 Calculate projections (2685.21106s) stopped
T02 << 1463210914.36448598 LCAO eigensolver (66302.41433s) stopped
T02 >> 1463210915.37270594 Density (14632.19776s) started
T02 >> 1463210915.37272406 Pseudo density (12087.45396s) started
T02 >> 1463210915.37543106 Calculate density matrix (11045.57011s) started
T02 << 1463210929.85443711 Calculate density matrix (11060.04912s) stopped
T02 >> 1463210929.85451293 Construct density (1026.30659s) started
T02 << 1463210931.18680310 Construct density (1027.63888s) stopped
T02 >> 1463210931.20299006 Symmetrize density (0.06345s) started
T02 << 1463210931.20305896 Symmetrize density (0.06352s) stopped
T02 << 1463210931.20536995 Pseudo density (12103.28661s) stopped
T02 >> 1463210931.20543504 Atomic density matrices (2227.51271s) started
T02 << 1463210934.13200688 Atomic density matrices (2230.43929s) stopped
T02 >> 1463210934.13206506 Multipole moments (11.42043s) started
T02 << 1463210934.14971304 Multipole moments (11.43808s) stopped
T02 >> 1463210934.14973903 Normalize (4.92109s) started
T02 << 1463210934.15613890 Normalize (4.92749s) stopped
T02 >> 1463210934.15619612 Mix (300.82181s) started
T02 << 1463210934.54683805 Mix (301.21245s) stopped
T02 << 1463210934.54689097 Density (14651.37194s) stopped
T02 >> 1463210934.54692197 Hamiltonian (42508.38456s) started
T02 >> 1463210934.54693699 vbar (18.77542s) started
T02 << 1463210934.56812501 vbar (18.79661s) stopped
T02 >> 1463210934.56824398 XC 3D grid (21386.83032s) started
T02 >> 1463210935.09124899 van der Waals (20694.62080s) started
T02 >> 1463210935.19943404 semilocal (4159.79896s) started
T02 << 1463210940.56067610 semilocal (4165.16020s) stopped
T02 >> 1463210940.63118291 redistribute (2114.72364s) started
T02 << 1463210941.66072989 redistribute (2115.75319s) stopped
T02 >> 1463210941.66092801 libvdwxc nonlocal (14284.02803s) started
T02 << 1463210960.55402303 libvdwxc nonlocal (14302.92112s) stopped
T02 >> 1463210960.55410099 redistribute (2115.75323s) started
T02 << 1463210962.20485210 redistribute (2117.40398s) stopped
T02 << 1463210962.20677304 van der Waals (20721.73632s) stopped
T02 << 1463210962.61669588 XC 3D grid (21414.87877s) stopped
T02 >> 1463210962.61674905 Poisson (3707.70606s) started
T02 << 1463210967.05832291 Poisson (3712.14763s) stopped
T02 >> 1463210967.05838895 Hartree integrate/restrict (294.86124s) started
T02 << 1463210967.11300898 Hartree integrate/restrict (294.91586s) stopped
T02 >> 1463210967.11308503 Hartree integrate/restrict (294.91591s) started
T02 << 1463210967.44606805 Hartree integrate/restrict (295.24889s) stopped
T02 >> 1463210967.44617009 Atomic (8847.97935s) started
T02 >> 1463210967.44990301 XC Correction (0.02904s) started
T02 << 1463210967.44993496 XC Correction (0.02908s) stopped
T02 << 1463210981.76815104 Atomic (8862.30133s) stopped
T02 >> 1463210981.76831007 Communicate (8251.99658s) started
T02 << 1463210997.68607807 Communicate (8267.91434s) stopped
T02 << 1463210997.68612194 Hamiltonian (42571.52376s) stopped
T02 >> 1463210997.68615007 LCAO eigensolver (66302.41435s) started
T02 >> 1463210997.68616390 Potential matrix (1371.23769s) started
T02 << 1463210999.11092210 Potential matrix (1372.66245s) stopped
T02 >> 1463210999.11102390 DistributedAtomicCorrection (771.35066s) started
T02 << 1463211000.00678492 DistributedAtomicCorrection (772.24642s) stopped
T02 >> 1463211000.00693488 Distribute overlap matrix (7179.89291s) started
T02 >> 1463211000.00696111 blocked summation (6104.91820s) started
T02 << 1463211008.08995390 blocked summation (6113.00119s) stopped
T02 >> 1463211008.09977603 Scalapack redistribute (1065.74476s) started
T02 << 1463211008.39362502 Scalapack redistribute (1066.03861s) stopped
T02 << 1463211008.39373899 Distribute overlap matrix (7188.27971s) stopped
T02 >> 1463211008.39817309 Blacs Orbital Layouts (54290.03858s) started
T02 >> 1463211008.40594196 General diagonalize (54000.01792s) started
T02 << 1463211066.31467700 General diagonalize (54057.92665s) stopped
T02 >> 1463211066.31472111 Redistribute coefs (4.79033s) started
T02 << 1463211066.31990194 Redistribute coefs (4.79551s) stopped
T02 >> 1463211066.31996298 Send coefs to domains (277.03169s) started
T02 << 1463211066.65774488 Send coefs to domains (277.36947s) stopped
T02 << 1463211066.65803099 Blacs Orbital Layouts (54348.29843s) stopped
T02 >> 1463211066.65806794 Calculate projections (2685.21113s) started
T02 << 1463211069.49344206 Calculate projections (2688.04650s) stopped
T02 << 1463211069.49384809 LCAO eigensolver (66374.22205s) stopped
T02 << 1463211070.53618193 SCF-cycle (124751.19509s) stopped
T02 >> 1463211075.08130693 Force calculation (16339.32809s) started
T02 >> 1463211075.08134198 LCAO forces (13149.96355s) started
T02 >> 1463211075.08167791 Initial (0.00424s) started
T02 << 1463211075.08168793 Initial (0.00425s) stopped
T02 >> 1463211075.08920407 Get density matrix (6995.33410s) started
T02 << 1463211084.29910207 Get density matrix (7004.54400s) stopped
T02 >> 1463211084.29916310 Potential (1810.58704s) started
T02 << 1463211093.90817809 Potential (1820.19605s) stopped
T02 >> 1463211093.90823197 Get density matrix (7004.54405s) started
T02 << 1463211121.97228408 Get density matrix (7032.60810s) stopped
T02 >> 1463211121.97236609 Prepare TCI loop (559.62475s) started
T02 >> 1463211121.97287989 Get neighbors (411.66406s) started
T02 << 1463211124.06052804 Get neighbors (413.75171s) stopped
T02 >> 1463211124.06142092 broadcast dH (147.73912s) started
T02 << 1463211125.52503705 broadcast dH (149.20274s) stopped
T02 << 1463211125.52508092 Prepare TCI loop (563.17747s) stopped
T02 >> 1463211125.52509904 Not so complicated loop (1212.78307s) started
T02 << 1463211131.94550705 Not so complicated loop (1219.20348s) stopped
T02 >> 1463211132.07201409 Complicated loop (2542.21744s) started
T02 << 1463211145.62884903 Complicated loop (2555.77428s) stopped
T02 >> 1463211145.64511204 Wait for sum (0.02058s) started
T02 << 1463211145.64520407 Wait for sum (0.02067s) stopped
T02 << 1463211145.64522004 LCAO forces (13220.52742s) stopped
T02 << 1463211164.33070207 Force calculation (16428.57748s) stopped
T02 >> 1463211164.35071993 Initialization (29153.17299s) started
T02 << 1463211164.35092807 Initialization (29153.17319s) stopped
T02 >> 1463211164.35118103 Initialization (29153.17321s) started
T02 << 1463211164.35131693 Initialization (29153.17335s) stopped
T02 >> 1463211164.35145092 Initialization (29153.17336s) started
T02 << 1463211164.35158491 Initialization (29153.17350s) stopped
T02 >> 1463211184.63686895 Initialization (29153.17352s) started
T02 >> 1463211184.74899507 Basic WFS set positions (29.98299s) started
T02 >> 1463211184.74901891 Redistribute (0.07275s) started
T02 << 1463211184.74915290 Redistribute (0.07289s) stopped
T02 << 1463211184.94396901 Basic WFS set positions (30.17796s) stopped
T02 >> 1463211184.94402599 Basis functions set positions (444.00257s) started
T02 << 1463211187.49136305 Basis functions set positions (446.54991s) stopped
T02 >> 1463211187.49538898 TCI: Calculate S, T, P (4202.33386s) started
T02 << 1463211212.44240308 TCI: Calculate S, T, P (4227.28088s) stopped
T02 >> 1463211212.44251204 blocked summation (8982.20133s) started
T02 << 1463211274.80506802 blocked summation (9044.56389s) stopped
T02 >> 1463211274.81460500 Scalapack redistribute (923.97485s) started
T02 << 1463211281.75047898 Scalapack redistribute (930.91073s) stopped
T02 >> 1463211281.75151992 blocked summation (9044.56392s) started
T02 << 1463211282.72489905 blocked summation (9045.53730s) stopped
T02 >> 1463211282.73417711 Scalapack redistribute (930.91076s) started
T02 << 1463211283.05351090 Scalapack redistribute (931.23010s) stopped
T02 >> 1463211283.05582690 Redistribute (0.29818s) started
T02 << 1463211283.05663109 Redistribute (0.29899s) stopped
T02 >> 1463211285.01281595 Redistribute (0.29900s) started
T02 << 1463211285.01349092 Redistribute (0.29968s) stopped
T02 >> 1463211285.02796102 LCAO WFS Initialize (14185.17397s) started
T02 >> 1463211285.02802992 Density initialize from wavefunctions (2717.07669s) started
T02 >> 1463211285.03368402 Calculate density matrix (1863.30775s) started
T02 << 1463211294.93178296 Calculate density matrix (1873.20585s) stopped
T02 >> 1463211294.93186688 Construct density (249.04669s) started
T02 << 1463211296.25829101 Construct density (250.37311s) stopped
T02 >> 1463211296.27232695 Symmetrize density (0.01516s) started
T02 << 1463211296.27238202 Symmetrize density (0.01522s) stopped
T02 << 1463211299.44667196 Density initialize from wavefunctions (2731.49533s) stopped
T02 >> 1463211299.44709206 Hamiltonian (11467.04827s) started
T02 >> 1463211299.44711208 vbar (4.54735s) started
T02 << 1463211299.47555494 vbar (4.57580s) stopped
T02 >> 1463211299.47568798 XC 3D grid (5223.30194s) started
T02 >> 1463211299.91406608 van der Waals (5053.88532s) started
T02 >> 1463211300.01911998 semilocal (1025.92788s) started
T02 << 1463211305.41952801 semilocal (1031.32829s) stopped
T02 >> 1463211305.49459791 redistribute (502.85680s) started
T02 << 1463211306.48229599 redistribute (503.84450s) stopped
T02 >> 1463211306.48233700 libvdwxc nonlocal (3491.89275s) started
T02 << 1463211324.76629806 libvdwxc nonlocal (3510.17671s) stopped
T02 >> 1463211324.76635599 redistribute (503.84453s) started
T02 << 1463211326.57872295 redistribute (505.65689s) stopped
T02 << 1463211326.57977009 van der Waals (5080.55102s) stopped
T02 << 1463211326.99610710 XC 3D grid (5250.82236s) stopped
T02 >> 1463211326.99614692 Poisson (1867.81805s) started
T02 << 1463211336.41092491 Poisson (1877.23283s) stopped
T02 >> 1463211336.41097808 Hartree integrate/restrict (72.31695s) started
T02 << 1463211336.44787502 Hartree integrate/restrict (72.35385s) stopped
T02 >> 1463211336.44801593 Hartree integrate/restrict (72.35394s) started
T02 << 1463211336.77911210 Hartree integrate/restrict (72.68504s) stopped
T02 >> 1463211336.77922010 Atomic (2242.50750s) started
T02 >> 1463211336.78371310 XC Correction (0.00747s) started
T02 << 1463211336.78374290 XC Correction (0.00750s) stopped
T02 << 1463211351.16972399 Atomic (2256.89801s) stopped
T02 >> 1463211351.16992402 Communicate (2056.45879s) started
T02 << 1463211366.44618511 Communicate (2071.73505s) stopped
T02 << 1463211366.44622302 Hamiltonian (11534.04740s) stopped
T02 << 1463211366.44623590 LCAO WFS Initialize (14266.59225s) stopped
T02 << 1463211366.45884895 Initialization (29334.99550s) stopped
T02 >> 1463211366.48695302 SCF-cycle (124751.19511s) started
T02 >> 1463211366.48701501 LCAO eigensolver (66374.22206s) started
T02 >> 1463211366.48702908 Potential matrix (1372.66251s) started
T02 << 1463211367.92314911 Potential matrix (1374.09863s) stopped
T02 >> 1463211367.92321897 DistributedAtomicCorrection (772.24646s) started
T02 << 1463211368.81752396 DistributedAtomicCorrection (773.14077s) stopped
T02 >> 1463211368.81763792 Distribute overlap matrix (7188.27972s) started
T02 >> 1463211368.81766200 blocked summation (6113.00123s) started
T02 << 1463211376.52794099 blocked summation (6120.71151s) stopped
T02 >> 1463211376.53711104 Scalapack redistribute (1066.03867s) started
T02 << 1463211376.81823611 Scalapack redistribute (1066.31980s) stopped
T02 << 1463211376.81833291 Distribute overlap matrix (7196.28042s) stopped
T02 >> 1463211376.82251692 Blacs Orbital Layouts (54348.29845s) started
T02 >> 1463211376.83050609 General diagonalize (54057.92669s) started
T02 << 1463211431.39579892 General diagonalize (54112.49198s) stopped
T02 >> 1463211431.39584208 Redistribute coefs (4.79556s) started
T02 << 1463211431.40080500 Redistribute coefs (4.80052s) stopped
T02 >> 1463211431.40084505 Send coefs to domains (277.36950s) started
T02 << 1463211431.71337605 Send coefs to domains (277.68203s) stopped
T02 << 1463211431.71360302 Blacs Orbital Layouts (54403.18954s) stopped
T02 >> 1463211431.71363902 Calculate projections (2688.04654s) started
T02 << 1463211434.54300904 Calculate projections (2690.87591s) stopped
T02 << 1463211434.54335499 LCAO eigensolver (66442.27840s) stopped
T02 >> 1463211435.56730509 Density (14651.37196s) started
T02 >> 1463211435.56732011 Pseudo density (12103.28666s) started
T02 >> 1463211435.56973410 Calculate density matrix (11060.04917s) started
T02 << 1463211449.90918493 Calculate density matrix (11074.38862s) stopped
T02 >> 1463211449.90927696 Construct density (1027.63894s) started
T02 << 1463211451.24071789 Construct density (1028.97038s) stopped
T02 >> 1463211451.25493693 Symmetrize density (0.06354s) started
T02 << 1463211451.25499201 Symmetrize density (0.06359s) stopped
T02 << 1463211451.25687289 Pseudo density (12118.97621s) stopped
T02 >> 1463211451.25692892 Atomic density matrices (2230.43932s) started
T02 << 1463211454.18752599 Atomic density matrices (2233.36991s) stopped
T02 >> 1463211454.18757796 Multipole moments (11.43810s) started
T02 << 1463211454.20541191 Multipole moments (11.45593s) stopped
T02 >> 1463211454.20543694 Normalize (4.92753s) started
T02 << 1463211454.21130300 Normalize (4.93340s) stopped
T02 >> 1463211454.21136808 Mix (301.21250s) started
T02 << 1463211454.53413200 Mix (301.53527s) stopped
T02 << 1463211454.53419995 Density (14670.33885s) stopped
T02 >> 1463211454.53422904 Hamiltonian (42571.52378s) started
T02 >> 1463211454.53424406 vbar (18.79667s) started
T02 << 1463211454.55522799 vbar (18.81766s) stopped
T02 >> 1463211454.55534697 XC 3D grid (21414.87881s) started
T02 >> 1463211455.04249096 van der Waals (20721.73638s) started
T02 >> 1463211455.14535594 semilocal (4165.16031s) started
T02 << 1463211460.53386092 semilocal (4170.54881s) stopped
T02 >> 1463211460.60618091 redistribute (2117.40405s) started
T02 << 1463211461.60087609 redistribute (2118.39874s) stopped
T02 >> 1463211461.60100889 libvdwxc nonlocal (14302.92118s) started
T02 << 1463211480.14046407 libvdwxc nonlocal (14321.46063s) stopped
T02 >> 1463211480.14053798 redistribute (2118.39877s) started
T02 << 1463211482.10560203 redistribute (2120.36384s) stopped
T02 << 1463211482.10696292 van der Waals (20748.80085s) stopped
T02 << 1463211482.51967812 XC 3D grid (21442.84314s) stopped
T02 >> 1463211482.51972198 Poisson (3712.14768s) started
T02 << 1463211486.97569704 Poisson (3716.60366s) stopped
T02 >> 1463211486.97579002 Hartree integrate/restrict (295.24894s) started
T02 << 1463211487.02489591 Hartree integrate/restrict (295.29805s) stopped
T02 >> 1463211487.02494788 Hartree integrate/restrict (295.29808s) started
T02 << 1463211487.35243702 Hartree integrate/restrict (295.62557s) stopped
T02 >> 1463211487.35252500 Atomic (8862.30135s) started
T02 >> 1463211487.35649705 XC Correction (0.02909s) started
T02 << 1463211487.35653090 XC Correction (0.02913s) stopped
T02 << 1463211501.78368402 Atomic (8876.73251s) stopped
T02 >> 1463211501.78384805 Communicate (8267.91437s) started
T02 << 1463211516.76241493 Communicate (8282.89294s) stopped
T02 << 1463211516.76245594 Hamiltonian (42633.75200s) stopped
T02 >> 1463211516.76248288 LCAO eigensolver (66442.27842s) started
T02 >> 1463211516.76249695 Potential matrix (1374.09867s) started
T02 << 1463211518.19772291 Potential matrix (1375.53389s) stopped
T02 >> 1463211518.19780993 DistributedAtomicCorrection (773.14080s) started
T02 << 1463211519.09520102 DistributedAtomicCorrection (774.03819s) stopped
T02 >> 1463211519.09534693 Distribute overlap matrix (7196.28043s) started
T02 >> 1463211519.09537196 blocked summation (6120.71154s) started
T02 << 1463211526.66712093 blocked summation (6128.28329s) stopped
T02 >> 1463211526.67734694 Scalapack redistribute (1066.31985s) started
T02 << 1463211526.96936607 Scalapack redistribute (1066.61187s) stopped
T02 << 1463211526.96945810 Distribute overlap matrix (7204.15454s) stopped
T02 >> 1463211526.97395897 Blacs Orbital Layouts (54403.18956s) started
T02 >> 1463211526.98184395 General diagonalize (54112.49202s) started
T02 << 1463211583.28122902 General diagonalize (54168.79140s) stopped
T02 >> 1463211583.28127289 Redistribute coefs (4.80055s) started
T02 << 1463211583.28621697 Redistribute coefs (4.80549s) stopped
T02 >> 1463211583.28625607 Send coefs to domains (277.68207s) started
T02 << 1463211583.38084102 Send coefs to domains (277.77665s) stopped
T02 << 1463211583.38108611 Blacs Orbital Layouts (54459.59669s) stopped
T02 >> 1463211583.38112593 Calculate projections (2690.87596s) started
T02 << 1463211586.20996594 Calculate projections (2693.70480s) stopped
T02 << 1463211586.21038389 LCAO eigensolver (66511.72632s) stopped
T02 >> 1463211587.23765492 Density (14670.33887s) started
T02 >> 1463211587.23766899 Pseudo density (12118.97626s) started
T02 >> 1463211587.24041510 Calculate density matrix (11074.38869s) started
T02 << 1463211601.64203405 Calculate density matrix (11088.79031s) stopped
T02 >> 1463211601.64208889 Construct density (1028.97043s) started
T02 << 1463211602.97743797 Construct density (1030.30578s) stopped
T02 >> 1463211602.99196100 Symmetrize density (0.06361s) started
T02 << 1463211602.99201608 Symmetrize density (0.06366s) stopped
T02 << 1463211602.99397302 Pseudo density (12134.73256s) stopped
T02 >> 1463211602.99402809 Atomic density matrices (2233.36994s) started
T02 << 1463211605.92803192 Atomic density matrices (2236.30394s) stopped
T02 >> 1463211605.92808390 Multipole moments (11.45595s) started
T02 << 1463211605.94585800 Multipole moments (11.47372s) stopped
T02 >> 1463211605.94588304 Normalize (4.93344s) started
T02 << 1463211605.95187712 Normalize (4.93944s) stopped
T02 >> 1463211605.95195889 Mix (301.53533s) started
T02 << 1463211606.31412101 Mix (301.89749s) stopped
T02 << 1463211606.31419992 Density (14689.41541s) stopped
T02 >> 1463211606.31423593 Hamiltonian (42633.75202s) started
T02 >> 1463211606.31425595 vbar (18.81772s) started
T02 << 1463211606.33776498 vbar (18.84123s) stopped
T02 >> 1463211606.33786702 XC 3D grid (21442.84317s) started
T02 >> 1463211606.80763507 van der Waals (20748.80091s) started
T02 >> 1463211606.91182709 semilocal (4170.54892s) started
T02 << 1463211612.32159209 semilocal (4175.95868s) stopped
T02 >> 1463211612.39255595 redistribute (2120.36389s) started
T02 << 1463211613.38237000 redistribute (2121.35370s) stopped
T02 >> 1463211613.38251305 libvdwxc nonlocal (14321.46069s) started
T02 << 1463211631.74031091 libvdwxc nonlocal (14339.81848s) stopped
T02 >> 1463211631.74038911 redistribute (2121.35373s) started
T02 << 1463211633.87728596 redistribute (2123.49063s) stopped
T02 << 1463211633.87922812 van der Waals (20775.87251s) stopped
T02 << 1463211634.28924704 XC 3D grid (21470.79455s) stopped
T02 >> 1463211634.28928900 Poisson (3716.60372s) started
T02 << 1463211638.72447705 Poisson (3721.03891s) stopped
T02 >> 1463211638.72454906 Hartree integrate/restrict (295.62561s) started
T02 << 1463211638.76009297 Hartree integrate/restrict (295.66115s) stopped
T02 >> 1463211638.76015401 Hartree integrate/restrict (295.66119s) started
T02 << 1463211639.10702300 Hartree integrate/restrict (296.00806s) stopped
T02 >> 1463211639.10709810 Atomic (8876.73254s) started
T02 >> 1463211639.11008000 XC Correction (0.02914s) started
T02 << 1463211639.11009908 XC Correction (0.02916s) stopped
T02 << 1463211653.52399397 Atomic (8891.14943s) stopped
T02 >> 1463211653.52412510 Communicate (8282.89297s) started
T02 << 1463211668.47125292 Communicate (8297.84010s) stopped
T02 << 1463211668.47128701 Hamiltonian (42695.90907s) stopped
T02 >> 1463211668.47130990 LCAO eigensolver (66511.72634s) started
T02 >> 1463211668.47132206 Potential matrix (1375.53394s) started
T02 << 1463211669.90190196 Potential matrix (1376.96452s) stopped
T02 >> 1463211669.90196991 DistributedAtomicCorrection (774.03824s) started
T02 << 1463211670.78889394 DistributedAtomicCorrection (774.92516s) stopped
T02 >> 1463211670.78900695 Distribute overlap matrix (7204.15456s) started
T02 >> 1463211670.78903103 blocked summation (6128.28332s) started
T02 << 1463211678.44742799 blocked summation (6135.94172s) stopped
T02 >> 1463211678.45758510 Scalapack redistribute (1066.61192s) started
T02 << 1463211678.75729299 Scalapack redistribute (1066.91163s) stopped
T02 << 1463211678.75736094 Distribute overlap matrix (7212.12291s) stopped
T02 >> 1463211678.76238394 Blacs Orbital Layouts (54459.59670s) started
T02 >> 1463211678.77044797 General diagonalize (54168.79144s) started
T02 << 1463211736.17359304 General diagonalize (54226.19458s) stopped
T02 >> 1463211736.17363906 Redistribute coefs (4.80552s) started
T02 << 1463211736.17806101 Redistribute coefs (4.80995s) stopped
T02 >> 1463211736.17814398 Send coefs to domains (277.77669s) started
T02 << 1463211736.26686096 Send coefs to domains (277.86540s) stopped
T02 << 1463211736.26705289 Blacs Orbital Layouts (54517.10137s) stopped
T02 >> 1463211736.26709104 Calculate projections (2693.70485s) started
T02 << 1463211739.09991288 Calculate projections (2696.53767s) stopped
T02 << 1463211739.10025191 LCAO eigensolver (66582.35528s) stopped
T02 >> 1463211740.12030506 Density (14689.41543s) started
T02 >> 1463211740.12031889 Pseudo density (12134.73261s) started
T02 >> 1463211740.12311101 Calculate density matrix (11088.79035s) started
T02 << 1463211754.47856688 Calculate density matrix (11103.14581s) stopped
T02 >> 1463211754.47862196 Construct density (1030.30583s) started
T02 << 1463211755.81405807 Construct density (1031.64127s) stopped
T02 >> 1463211755.82895494 Symmetrize density (0.06368s) started
T02 << 1463211755.82900906 Symmetrize density (0.06374s) stopped
T02 << 1463211755.83094597 Pseudo density (12150.44323s) stopped
T02 >> 1463211755.83099890 Atomic density matrices (2236.30397s) started
T02 << 1463211758.76850295 Atomic density matrices (2239.24147s) stopped
T02 >> 1463211758.76855397 Multipole moments (11.47374s) started
T02 << 1463211758.78641200 Multipole moments (11.49160s) stopped
T02 >> 1463211758.78643703 Normalize (4.93950s) started
T02 << 1463211758.79293299 Normalize (4.94600s) stopped
T02 >> 1463211758.79302406 Mix (301.89757s) started
T02 << 1463211759.20024300 Mix (302.30479s) stopped
T02 << 1463211759.20032597 Density (14708.49545s) stopped
T02 >> 1463211759.20036101 Hamiltonian (42695.90908s) started
T02 >> 1463211759.20038104 vbar (18.84129s) started
T02 << 1463211759.22566199 vbar (18.86657s) stopped
T02 >> 1463211759.22583294 XC 3D grid (21470.79458s) started
T02 >> 1463211759.72073197 van der Waals (20775.87259s) started
T02 >> 1463211759.82429695 semilocal (4175.95878s) started
T02 << 1463211765.20102501 semilocal (4181.33551s) stopped
T02 >> 1463211765.26944304 redistribute (2123.49074s) started
T02 << 1463211766.26579094 redistribute (2124.48709s) stopped
T02 >> 1463211766.26592493 libvdwxc nonlocal (14339.81854s) started
T02 << 1463211784.49400806 libvdwxc nonlocal (14358.04662s) stopped
T02 >> 1463211784.49408698 redistribute (2124.48712s) started
T02 << 1463211786.49985409 redistribute (2126.49289s) stopped
T02 << 1463211786.50159788 van der Waals (20802.65345s) stopped
T02 << 1463211786.91732311 XC 3D grid (21498.48607s) stopped
T02 >> 1463211786.91736507 Poisson (3721.03896s) started
T02 << 1463211791.28989291 Poisson (3725.41149s) stopped
T02 >> 1463211791.28998709 Hartree integrate/restrict (296.00809s) started
T02 << 1463211791.32577205 Hartree integrate/restrict (296.04388s) stopped
T02 >> 1463211791.32581997 Hartree integrate/restrict (296.04391s) started
T02 << 1463211791.65933490 Hartree integrate/restrict (296.37742s) stopped
T02 >> 1463211791.65940905 Atomic (8891.14946s) started
T02 >> 1463211791.66241002 XC Correction (0.02917s) started
T02 << 1463211791.66243601 XC Correction (0.02920s) stopped
T02 << 1463211806.02452707 Atomic (8905.51458s) stopped
T02 >> 1463211806.02466893 Communicate (8297.84012s) started
T02 << 1463211821.22522092 Communicate (8313.04067s) stopped
T02 << 1463211821.22526002 Hamiltonian (42757.93398s) stopped
T02 >> 1463211821.22528505 LCAO eigensolver (66582.35530s) started
T02 >> 1463211821.22529697 Potential matrix (1376.96456s) started
T02 << 1463211822.64648509 Potential matrix (1378.38575s) stopped
T02 >> 1463211822.64655495 DistributedAtomicCorrection (774.92520s) started
T02 << 1463211823.53729510 DistributedAtomicCorrection (775.81594s) stopped
T02 >> 1463211823.53740811 Distribute overlap matrix (7212.12292s) started
T02 >> 1463211823.53743100 blocked summation (6135.94175s) started
T02 << 1463211831.20258999 blocked summation (6143.60691s) stopped
T02 >> 1463211831.21166492 Scalapack redistribute (1066.91166s) started
T02 << 1463211831.50636196 Scalapack redistribute (1067.20636s) stopped
T02 << 1463211831.50645304 Distribute overlap matrix (7220.09197s) stopped
T02 >> 1463211831.51100802 Blacs Orbital Layouts (54517.10139s) started
T02 >> 1463211831.51895499 General diagonalize (54226.19462s) started
T02 << 1463211889.13435602 General diagonalize (54283.81002s) stopped
T02 >> 1463211889.13439989 Redistribute coefs (4.81002s) started
T02 << 1463211889.13897204 Redistribute coefs (4.81459s) stopped
T02 >> 1463211889.13903308 Send coefs to domains (277.86544s) started
T02 << 1463211889.49169803 Send coefs to domains (278.21810s) stopped
T02 << 1463211889.49198008 Blacs Orbital Layouts (54575.08236s) stopped
T02 >> 1463211889.49203396 Calculate projections (2696.53772s) started
T02 << 1463211892.32468700 Calculate projections (2699.37037s) stopped
T02 << 1463211892.32500505 LCAO eigensolver (66653.45502s) stopped
T02 << 1463211893.34548092 SCF-cycle (125278.05364s) stopped
T02 >> 1463211897.88939095 Force calculation (16428.57751s) started
T02 >> 1463211897.88942289 LCAO forces (13220.52743s) started
T02 >> 1463211897.88976502 Initial (0.00426s) started
T02 << 1463211897.88977504 Initial (0.00427s) stopped
T02 >> 1463211897.89764595 Get density matrix (7032.60815s) started
T02 << 1463211907.07546210 Get density matrix (7041.78597s) stopped
T02 >> 1463211907.07550502 Potential (1820.19609s) started
T02 << 1463211916.76998091 Potential (1829.89057s) stopped
T02 >> 1463211916.77004099 Get density matrix (7041.78600s) started
T02 << 1463211944.66006994 Get density matrix (7069.67603s) stopped
T02 >> 1463211944.66012692 Prepare TCI loop (563.17748s) started
T02 >> 1463211944.66059899 Get neighbors (413.75176s) started
T02 << 1463211946.82427406 Get neighbors (415.91543s) stopped
T02 >> 1463211946.82499099 broadcast dH (149.20276s) started
T02 << 1463211948.32598090 broadcast dH (150.70375s) stopped
T02 << 1463211948.32602406 Prepare TCI loop (566.84338s) stopped
T02 >> 1463211948.32604289 Not so complicated loop (1219.20351s) started
T02 << 1463211954.66871405 Not so complicated loop (1225.54618s) stopped
T02 >> 1463211954.79769397 Complicated loop (2555.77431s) started
T02 << 1463211968.31455588 Complicated loop (2569.29117s) stopped
T02 >> 1463211968.32504392 Wait for sum (0.02069s) started
T02 << 1463211968.32513499 Wait for sum (0.02078s) stopped
T02 << 1463211968.32515001 LCAO forces (13290.96316s) stopped
T02 << 1463211987.03116488 Force calculation (16517.71929s) stopped
T02 >> 1463211987.05066395 Initialization (29334.99552s) started
T02 << 1463211987.05086493 Initialization (29334.99572s) stopped
T02 >> 1463211987.05112195 Initialization (29334.99574s) started
T02 << 1463211987.05125690 Initialization (29334.99587s) stopped
T02 >> 1463211987.05138993 Initialization (29334.99589s) started
T02 << 1463211987.05152297 Initialization (29334.99602s) stopped
T02 >> 1463212007.35404205 Initialization (29334.99604s) started
T02 >> 1463212007.50707889 Basic WFS set positions (30.17800s) started
T02 >> 1463212007.50710297 Redistribute (0.07290s) started
T02 << 1463212007.50723910 Redistribute (0.07304s) stopped
T02 << 1463212007.70537210 Basic WFS set positions (30.37629s) stopped
T02 >> 1463212007.70543289 Basis functions set positions (446.54993s) started
T02 << 1463212010.28261900 Basis functions set positions (449.12712s) stopped
T02 >> 1463212010.28645110 TCI: Calculate S, T, P (4227.28091s) started
T02 << 1463212035.05568600 TCI: Calculate S, T, P (4252.05015s) stopped
T02 >> 1463212035.05577707 blocked summation (9045.53734s) started
T02 << 1463212095.44817591 blocked summation (9105.92974s) stopped
T02 >> 1463212095.45750093 Scalapack redistribute (931.23014s) started
T02 << 1463212098.44033599 Scalapack redistribute (934.21298s) stopped
T02 >> 1463212098.44121695 blocked summation (9105.92977s) started
T02 << 1463212099.63776398 blocked summation (9107.12632s) stopped
T02 >> 1463212099.64736009 Scalapack redistribute (934.21304s) started
T02 << 1463212099.93243408 Scalapack redistribute (934.49811s) stopped
T02 >> 1463212099.93470407 Redistribute (0.29969s) started
T02 << 1463212099.93550992 Redistribute (0.30050s) stopped
T02 >> 1463212101.87396908 Redistribute (0.30052s) started
T02 << 1463212101.87475300 Redistribute (0.30130s) stopped
T02 >> 1463212101.89223695 LCAO WFS Initialize (14266.59226s) started
T02 >> 1463212101.89232302 Density initialize from wavefunctions (2731.49539s) started
T02 >> 1463212101.89768100 Calculate density matrix (1873.20591s) started
T02 << 1463212111.89573693 Calculate density matrix (1883.20397s) stopped
T02 >> 1463212111.89581108 Construct density (250.37317s) started
T02 << 1463212113.22442102 Construct density (251.70178s) stopped
T02 >> 1463212113.23835397 Symmetrize density (0.01524s) started
T02 << 1463212113.23842096 Symmetrize density (0.01531s) stopped
T02 << 1463212116.43456697 Density initialize from wavefunctions (2746.03763s) stopped
T02 >> 1463212116.43512106 Hamiltonian (11534.04742s) started
T02 >> 1463212116.43515205 vbar (4.57587s) started
T02 << 1463212116.46714902 vbar (4.60787s) stopped
T02 >> 1463212116.46729302 XC 3D grid (5250.82239s) started
T02 >> 1463212116.88406610 van der Waals (5080.55105s) started
T02 >> 1463212116.98950791 semilocal (1031.32842s) started
T02 << 1463212122.48971796 semilocal (1036.82863s) stopped
T02 >> 1463212122.55696702 redistribute (505.65693s) started
T02 << 1463212123.43897104 redistribute (506.53893s) stopped
T02 >> 1463212123.43915892 libvdwxc nonlocal (3510.17676s) started
T02 << 1463212142.35080791 libvdwxc nonlocal (3529.08841s) stopped
T02 >> 1463212142.35088110 redistribute (506.53897s) started
T02 << 1463212144.01484299 redistribute (508.20293s) stopped
T02 << 1463212144.01613903 van der Waals (5107.68312s) stopped
T02 << 1463212144.44456410 XC 3D grid (5278.79966s) stopped
T02 >> 1463212144.44461012 Poisson (1877.23287s) started
T02 << 1463212154.03935695 Poisson (1886.82762s) stopped
T02 >> 1463212154.03949499 Hartree integrate/restrict (72.68509s) started
T02 << 1463212154.08748889 Hartree integrate/restrict (72.73308s) stopped
T02 >> 1463212154.08761191 Hartree integrate/restrict (72.73317s) started
T02 << 1463212154.44495392 Hartree integrate/restrict (73.09051s) stopped
T02 >> 1463212154.44503999 Atomic (2256.89804s) started
T02 >> 1463212154.44990206 XC Correction (0.00752s) started
T02 << 1463212154.44993401 XC Correction (0.00755s) stopped
T02 << 1463212168.43134999 Atomic (2270.88435s) stopped
T02 >> 1463212168.43162107 Communicate (2071.73507s) started
T02 << 1463212184.00670600 Communicate (2087.31016s) stopped
T02 << 1463212184.00675011 Hamiltonian (11601.61905s) stopped
T02 << 1463212184.00676489 LCAO WFS Initialize (14348.70679s) stopped
T02 << 1463212184.02014709 Initialization (29511.66214s) stopped
T02 >> 1463212184.05022192 SCF-cycle (125278.05366s) started
T02 >> 1463212184.05029011 LCAO eigensolver (66653.45504s) started
T02 >> 1463212184.05030394 Potential matrix (1378.38579s) started
T02 << 1463212185.48050499 Potential matrix (1379.81599s) stopped
T02 >> 1463212185.48059297 DistributedAtomicCorrection (775.81597s) started
T02 << 1463212186.34908295 DistributedAtomicCorrection (776.68446s) stopped
T02 >> 1463212186.34918308 Distribute overlap matrix (7220.09198s) started
T02 >> 1463212186.34920907 blocked summation (6143.60695s) started
T02 << 1463212194.16367793 blocked summation (6151.42142s) stopped
T02 >> 1463212194.17448807 Scalapack redistribute (1067.20641s) started
T02 << 1463212194.45448899 Scalapack redistribute (1067.48642s) stopped
T02 << 1463212194.45459890 Distribute overlap matrix (7228.19740s) stopped
T02 >> 1463212194.45937490 Blacs Orbital Layouts (54575.08239s) started
T02 >> 1463212194.46774602 General diagonalize (54283.81006s) started
T02 << 1463212252.03101707 General diagonalize (54341.37333s) stopped
T02 >> 1463212252.03107095 Redistribute coefs (4.81464s) started
T02 << 1463212252.03669500 Redistribute coefs (4.82026s) stopped
T02 >> 1463212252.03675103 Send coefs to domains (278.21814s) started
T02 << 1463212252.16238403 Send coefs to domains (278.34378s) stopped
T02 << 1463212252.16278005 Blacs Orbital Layouts (54632.78579s) stopped
T02 >> 1463212252.16281199 Calculate projections (2699.37042s) started
T02 << 1463212255.00013995 Calculate projections (2702.20775s) stopped
T02 << 1463212255.00050712 LCAO eigensolver (66724.40526s) stopped
T02 >> 1463212256.00105095 Density (14708.49547s) started
T02 >> 1463212256.00106812 Pseudo density (12150.44328s) started
T02 >> 1463212256.00300407 Calculate density matrix (11103.14585s) started
T02 << 1463212270.59374595 Calculate density matrix (11117.73659s) stopped
T02 >> 1463212270.59381104 Construct density (1031.64132s) started
T02 << 1463212271.92266202 Construct density (1032.97017s) stopped
T02 >> 1463212271.93658996 Symmetrize density (0.06376s) started
T02 << 1463212271.93666506 Symmetrize density (0.06383s) stopped
T02 << 1463212271.93855405 Pseudo density (12166.38076s) stopped
T02 >> 1463212271.93862009 Atomic density matrices (2239.24149s) started
T02 << 1463212274.80406308 Atomic density matrices (2242.10694s) stopped
T02 >> 1463212274.80412102 Multipole moments (11.49162s) started
T02 << 1463212274.82179689 Multipole moments (11.50929s) stopped
T02 >> 1463212274.82182288 Normalize (4.94607s) started
T02 << 1463212274.82762003 Normalize (4.95186s) stopped
T02 >> 1463212274.82768703 Mix (302.30487s) started
T02 << 1463212275.22138906 Mix (302.69857s) stopped
T02 << 1463212275.22148204 Density (14727.71590s) stopped
T02 >> 1463212275.22152400 Hamiltonian (42757.93399s) started
T02 >> 1463212275.22154188 vbar (18.86667s) started
T02 << 1463212275.25033402 vbar (18.89546s) stopped
T02 >> 1463212275.25044107 XC 3D grid (21498.48611s) started
T02 >> 1463212275.66353011 van der Waals (20802.65353s) started
T02 >> 1463212275.76936412 semilocal (4181.33558s) started
T02 << 1463212281.30179191 semilocal (4186.86801s) stopped
T02 >> 1463212281.37389898 redistribute (2126.49294s) started
T02 << 1463212282.29112601 redistribute (2127.41017s) stopped
T02 >> 1463212282.29131508 libvdwxc nonlocal (14358.04668s) started
T02 << 1463212301.07741308 libvdwxc nonlocal (14376.83277s) stopped
T02 >> 1463212301.07746911 redistribute (2127.41021s) started
T02 << 1463212302.66003203 redistribute (2128.99277s) stopped
T02 << 1463212302.66119194 van der Waals (20829.65120s) stopped
T02 << 1463212303.08194995 XC 3D grid (21526.31762s) stopped
T02 >> 1463212303.08199692 Poisson (3725.41156s) started
T02 << 1463212307.49450111 Poisson (3729.82407s) stopped
T02 >> 1463212307.49459004 Hartree integrate/restrict (296.37745s) started
T02 << 1463212307.54158807 Hartree integrate/restrict (296.42445s) stopped
T02 >> 1463212307.54169798 Hartree integrate/restrict (296.42453s) started
T02 << 1463212307.86492491 Hartree integrate/restrict (296.74776s) stopped
T02 >> 1463212307.86500907 Atomic (8905.51460s) started
T02 >> 1463212307.86895800 XC Correction (0.02921s) started
T02 << 1463212307.86899090 XC Correction (0.02925s) stopped
T02 << 1463212321.84118199 Atomic (8919.49078s) stopped
T02 >> 1463212321.84134603 Communicate (8313.04070s) started
T02 << 1463212337.36384606 Communicate (8328.56320s) stopped
T02 << 1463212337.36388803 Hamiltonian (42820.07635s) stopped
T02 >> 1463212337.36391711 LCAO eigensolver (66724.40528s) started
T02 >> 1463212337.36393094 Potential matrix (1379.81604s) started
T02 << 1463212338.79069209 Potential matrix (1381.24280s) stopped
T02 >> 1463212338.79077911 DistributedAtomicCorrection (776.68451s) started
T02 << 1463212339.65969706 DistributedAtomicCorrection (777.55343s) stopped
T02 >> 1463212339.65980911 Distribute overlap matrix (7228.19741s) started
T02 >> 1463212339.65983510 blocked summation (6151.42146s) started
T02 << 1463212347.44365001 blocked summation (6159.20527s) stopped
T02 >> 1463212347.45306611 Scalapack redistribute (1067.48648s) started
T02 << 1463212347.73425388 Scalapack redistribute (1067.76766s) stopped
T02 << 1463212347.73438096 Distribute overlap matrix (7236.27198s) stopped
T02 >> 1463212347.73883605 Blacs Orbital Layouts (54632.78581s) started
T02 >> 1463212347.74702311 General diagonalize (54341.37337s) started
T02 << 1463212404.61496401 General diagonalize (54398.24131s) stopped
T02 >> 1463212404.61501503 Redistribute coefs (4.82030s) started
T02 << 1463212404.62044907 Redistribute coefs (4.82574s) stopped
T02 >> 1463212404.62053800 Send coefs to domains (278.34382s) started
T02 << 1463212404.97229290 Send coefs to domains (278.69558s) stopped
T02 << 1463212404.97277594 Blacs Orbital Layouts (54690.01975s) stopped
T02 >> 1463212404.97281790 Calculate projections (2702.20781s) started
T02 << 1463212407.80904603 Calculate projections (2705.04404s) stopped
T02 << 1463212407.80925894 LCAO eigensolver (66794.85062s) stopped
T02 >> 1463212408.81364703 Density (14727.71591s) started
T02 >> 1463212408.81366205 Pseudo density (12166.38081s) started
T02 >> 1463212408.81596208 Calculate density matrix (11117.73664s) started
T02 << 1463212423.24153805 Calculate density matrix (11132.16221s) stopped
T02 >> 1463212423.24158907 Construct density (1032.97023s) started
T02 << 1463212424.56801605 Construct density (1034.29666s) stopped
T02 >> 1463212424.58420491 Symmetrize density (0.06385s) started
T02 << 1463212424.58426189 Symmetrize density (0.06391s) stopped
T02 << 1463212424.58656192 Pseudo density (12182.15371s) stopped
T02 >> 1463212424.58661890 Atomic density matrices (2242.10697s) started
T02 << 1463212427.51761198 Atomic density matrices (2245.03796s) stopped
T02 >> 1463212427.51766491 Multipole moments (11.50931s) started
T02 << 1463212427.53526902 Multipole moments (11.52691s) stopped
T02 >> 1463212427.53529406 Normalize (4.95191s) started
T02 << 1463212427.54162312 Normalize (4.95824s) stopped
T02 >> 1463212427.54167104 Mix (302.69866s) started
T02 << 1463212427.91136909 Mix (303.06836s) stopped
T02 << 1463212427.91143107 Density (14746.81370s) stopped
T02 >> 1463212427.91145897 Hamiltonian (42820.07637s) started
T02 >> 1463212427.91147590 vbar (18.89552s) started
T02 << 1463212427.93787289 vbar (18.92192s) stopped
T02 >> 1463212427.93795609 XC 3D grid (21526.31765s) started
T02 >> 1463212428.39131594 van der Waals (20829.65122s) started
T02 >> 1463212428.49876308 semilocal (4186.86806s) started
T02 << 1463212433.89106894 semilocal (4192.26036s) stopped
T02 >> 1463212433.96102691 redistribute (2128.99283s) started
T02 << 1463212434.97359705 redistribute (2130.00540s) stopped
T02 >> 1463212434.97373891 libvdwxc nonlocal (14376.83281s) started
T02 << 1463212453.64736104 libvdwxc nonlocal (14395.50643s) stopped
T02 >> 1463212453.64743710 redistribute (2130.00544s) started
T02 << 1463212455.66693401 redistribute (2132.02494s) stopped
T02 << 1463212455.66831994 van der Waals (20856.92823s) stopped
T02 << 1463212456.09534001 XC 3D grid (21554.47504s) stopped
T02 >> 1463212456.09538102 Poisson (3729.82413s) started
T02 << 1463212460.50848007 Poisson (3734.23723s) stopped
T02 >> 1463212460.50857091 Hartree integrate/restrict (296.74779s) started
T02 << 1463212460.54588008 Hartree integrate/restrict (296.78510s) stopped
T02 >> 1463212460.54593992 Hartree integrate/restrict (296.78514s) started
T02 << 1463212460.88238311 Hartree integrate/restrict (297.12158s) stopped
T02 >> 1463212460.88246989 Atomic (8919.49080s) started
T02 >> 1463212460.88621902 XC Correction (0.02926s) started
T02 << 1463212460.88625002 XC Correction (0.02929s) stopped
T02 << 1463212474.83908200 Atomic (8933.44741s) stopped
T02 >> 1463212474.83924508 Communicate (8328.56323s) started
T02 << 1463212490.27782989 Communicate (8344.00181s) stopped
T02 << 1463212490.27787590 Hamiltonian (42882.44278s) stopped
T02 >> 1463212490.27790403 LCAO eigensolver (66794.85064s) started
T02 >> 1463212490.27791810 Potential matrix (1381.24285s) started
T02 << 1463212491.71539593 Potential matrix (1382.68033s) stopped
T02 >> 1463212491.71548605 DistributedAtomicCorrection (777.55347s) started
T02 << 1463212492.60330296 DistributedAtomicCorrection (778.44129s) stopped
T02 >> 1463212492.60342789 Distribute overlap matrix (7236.27199s) started
T02 >> 1463212492.60345292 blocked summation (6159.20531s) started
T02 << 1463212500.49509907 blocked summation (6167.09696s) stopped
T02 >> 1463212500.50415301 Scalapack redistribute (1067.76774s) started
T02 << 1463212500.78573608 Scalapack redistribute (1068.04932s) stopped
T02 << 1463212500.78585696 Distribute overlap matrix (7244.45442s) stopped
T02 >> 1463212500.79033804 Blacs Orbital Layouts (54690.01977s) started
T02 >> 1463212500.79856706 General diagonalize (54398.24135s) started
T02 << 1463212557.26439095 General diagonalize (54454.70717s) stopped
T02 >> 1463212557.26444507 Redistribute coefs (4.82582s) started
T02 << 1463212557.26995206 Redistribute coefs (4.83132s) stopped
T02 >> 1463212557.27000594 Send coefs to domains (278.69562s) started
T02 << 1463212557.37361407 Send coefs to domains (278.79923s) stopped
T02 << 1463212557.37403989 Blacs Orbital Layouts (54746.60348s) stopped
T02 >> 1463212557.37409496 Calculate projections (2705.04409s) started
T02 << 1463212560.21216202 Calculate projections (2707.88216s) stopped
T02 << 1463212560.21236491 LCAO eigensolver (66864.78510s) stopped
T02 >> 1463212561.21221089 Density (14746.81371s) started
T02 >> 1463212561.21222806 Pseudo density (12182.15376s) started
T02 >> 1463212561.21428299 Calculate density matrix (11132.16225s) started
T02 << 1463212575.74833703 Calculate density matrix (11146.69630s) stopped
T02 >> 1463212575.74844503 Construct density (1034.29671s) started
T02 << 1463212577.08156800 Construct density (1035.62983s) stopped
T02 >> 1463212577.09601808 Symmetrize density (0.06392s) started
T02 << 1463212577.09608698 Symmetrize density (0.06399s) stopped
T02 << 1463212577.09806395 Pseudo density (12198.03959s) stopped
T02 >> 1463212577.09813094 Atomic density matrices (2245.03798s) started
T02 << 1463212579.93316793 Atomic density matrices (2247.87302s) stopped
T02 >> 1463212579.93322802 Multipole moments (11.52693s) started
T02 << 1463212579.95138693 Multipole moments (11.54509s) stopped
T02 >> 1463212579.95141411 Normalize (4.95828s) started
T02 << 1463212579.95729399 Normalize (4.96416s) stopped
T02 >> 1463212579.95737100 Mix (303.06842s) started
T02 << 1463212580.37700510 Mix (303.48805s) stopped
T02 << 1463212580.37707806 Density (14765.97858s) stopped
T02 >> 1463212580.37711191 Hamiltonian (42882.44280s) started
T02 >> 1463212580.37712789 vbar (18.92196s) started
T02 << 1463212580.40229893 vbar (18.94713s) stopped
T02 >> 1463212580.40237689 XC 3D grid (21554.47507s) started
T02 >> 1463212580.86134291 van der Waals (20856.92829s) started
T02 >> 1463212580.96886206 semilocal (4192.26046s) started
T02 << 1463212586.41813993 semilocal (4197.70974s) stopped
T02 >> 1463212586.48548603 redistribute (2132.02498s) started
T02 << 1463212587.41329694 redistribute (2132.95279s) stopped
T02 >> 1463212587.41343307 libvdwxc nonlocal (14395.50649s) started
T02 << 1463212606.36045909 libvdwxc nonlocal (14414.45351s) stopped
T02 >> 1463212606.36052799 redistribute (2132.95282s) started
T02 << 1463212608.30940604 redistribute (2134.90170s) stopped
T02 << 1463212608.31149793 van der Waals (20884.37845s) stopped
T02 << 1463212608.74067497 XC 3D grid (21582.81336s) stopped
T02 >> 1463212608.74072194 Poisson (3734.23730s) started
T02 << 1463212613.15914893 Poisson (3738.65573s) stopped
T02 >> 1463212613.15922999 Hartree integrate/restrict (297.12162s) started
T02 << 1463212613.20839405 Hartree integrate/restrict (297.17078s) stopped
T02 >> 1463212613.20844293 Hartree integrate/restrict (297.17081s) started
T02 << 1463212613.53396702 Hartree integrate/restrict (297.49634s) stopped
T02 >> 1463212613.53405499 Atomic (8933.44745s) started
T02 >> 1463212613.53782606 XC Correction (0.02931s) started
T02 << 1463212613.53785706 XC Correction (0.02934s) stopped
T02 << 1463212627.46895790 Atomic (8947.38235s) stopped
T02 >> 1463212627.46911407 Communicate (8344.00184s) started
T02 << 1463212642.87689090 Communicate (8359.40962s) stopped
T02 << 1463212642.87693310 Hamiltonian (42944.94262s) stopped
T02 >> 1463212642.87696004 LCAO eigensolver (66864.78512s) started
T02 >> 1463212642.87697411 Potential matrix (1382.68038s) started
T02 << 1463212644.29469800 Potential matrix (1384.09811s) stopped
T02 >> 1463212644.29478598 DistributedAtomicCorrection (778.44133s) started
T02 << 1463212645.16495609 DistributedAtomicCorrection (779.31150s) stopped
T02 >> 1463212645.16507006 Distribute overlap matrix (7244.45444s) started
T02 >> 1463212645.16512895 blocked summation (6167.09700s) started
T02 << 1463212653.04102802 blocked summation (6174.97290s) stopped
T02 >> 1463212653.05041409 Scalapack redistribute (1068.04939s) started
T02 << 1463212653.33584094 Scalapack redistribute (1068.33482s) stopped
T02 << 1463212653.33599401 Distribute overlap matrix (7252.62536s) stopped
T02 >> 1463212653.34154701 Blacs Orbital Layouts (54746.60350s) started
T02 >> 1463212653.34972405 General diagonalize (54454.70722s) started
T02 << 1463212709.43696189 General diagonalize (54510.79445s) stopped
T02 >> 1463212709.43701291 Redistribute coefs (4.83136s) started
T02 << 1463212709.44216990 Redistribute coefs (4.83652s) stopped
T02 >> 1463212709.44224000 Send coefs to domains (278.79931s) started
T02 << 1463212709.57409596 Send coefs to domains (278.93117s) stopped
T02 << 1463212709.57440805 Blacs Orbital Layouts (54802.83636s) stopped
T02 >> 1463212709.57445407 Calculate projections (2707.88221s) started
T02 << 1463212712.41029501 Calculate projections (2710.71806s) stopped
T02 << 1463212712.41064000 LCAO eigensolver (66934.31880s) stopped
T02 << 1463212713.41714907 SCF-cycle (125807.42059s) stopped
T02 >> 1463212718.01165199 Force calculation (16517.71932s) started
T02 >> 1463212718.01169491 LCAO forces (13290.96317s) started
T02 >> 1463212718.01203990 Initial (0.00429s) started
T02 << 1463212718.01205111 Initial (0.00430s) stopped
T02 >> 1463212718.01958108 Get density matrix (7069.67606s) started
T02 << 1463212727.23147988 Get density matrix (7078.88796s) stopped
T02 >> 1463212727.23156404 Potential (1829.89061s) started
T02 << 1463212736.93737888 Potential (1839.59643s) stopped
T02 >> 1463212736.93745089 Get density matrix (7078.88803s) started
T02 << 1463212764.85343599 Get density matrix (7106.80401s) stopped
T02 >> 1463212764.85352111 Prepare TCI loop (566.84339s) started
T02 >> 1463212764.85408807 Get neighbors (415.91548s) started
T02 << 1463212767.29202390 Get neighbors (418.35342s) stopped
T02 >> 1463212767.29232097 broadcast dH (150.70378s) started
T02 << 1463212768.40638709 broadcast dH (151.81784s) stopped
T02 << 1463212768.40643311 Prepare TCI loop (570.39630s) stopped
T02 >> 1463212768.40645099 Not so complicated loop (1225.54622s) started
T02 << 1463212775.17705798 Not so complicated loop (1232.31682s) stopped
T02 >> 1463212775.33053398 Complicated loop (2569.29121s) started
T02 << 1463212789.47648001 Complicated loop (2583.43715s) stopped
T02 >> 1463212789.49022603 Wait for sum (0.02080s) started
T02 << 1463212789.49033904 Wait for sum (0.02091s) stopped
T02 << 1463212789.49035406 LCAO forces (13362.44183s) stopped
T02 << 1463212807.16298199 Force calculation (16606.87065s) stopped
T02 >> 1463212807.18503404 Initialization (29511.66216s) started
T02 << 1463212807.18525100 Initialization (29511.66238s) stopped
T02 >> 1463212807.18552494 Initialization (29511.66240s) started
T02 << 1463212807.18567109 Initialization (29511.66254s) stopped
T02 >> 1463212807.18580794 Initialization (29511.66256s) started
T02 << 1463212807.18594289 Initialization (29511.66269s) stopped
T02 >> 1463212827.54887605 Initialization (29511.66271s) started
T02 >> 1463212827.64645505 Basic WFS set positions (30.37632s) started
T02 >> 1463212827.64648008 Redistribute (0.07305s) started
T02 << 1463212827.64661098 Redistribute (0.07318s) stopped
T02 << 1463212827.83995390 Basic WFS set positions (30.56982s) stopped
T02 >> 1463212827.84001803 Basis functions set positions (449.12715s) started
T02 << 1463212830.42198396 Basis functions set positions (451.70912s) stopped
T02 >> 1463212830.42754507 TCI: Calculate S, T, P (4252.05018s) started
T02 << 1463212855.13663292 TCI: Calculate S, T, P (4276.75927s) stopped
T02 >> 1463212855.13678288 blocked summation (9107.12635s) started
T02 << 1463212917.31700110 blocked summation (9169.30657s) stopped
T02 >> 1463212917.32683897 Scalapack redistribute (934.49816s) started
T02 << 1463212919.91655588 Scalapack redistribute (937.08787s) stopped
T02 >> 1463212919.91754198 blocked summation (9169.30661s) started
T02 << 1463212920.98707604 blocked summation (9170.37614s) stopped
T02 >> 1463212920.99632001 Scalapack redistribute (937.08793s) started
T02 << 1463212921.28432107 Scalapack redistribute (937.37593s) stopped
T02 >> 1463212921.28705907 Redistribute (0.30132s) started
T02 << 1463212921.28790808 Redistribute (0.30217s) stopped
T02 >> 1463212923.31818104 Redistribute (0.30219s) started
T02 << 1463212923.31899691 Redistribute (0.30300s) stopped
T02 >> 1463212923.33638597 LCAO WFS Initialize (14348.70681s) started
T02 >> 1463212923.33645105 Density initialize from wavefunctions (2746.03767s) started
T02 >> 1463212923.34061098 Calculate density matrix (1883.20401s) started
T02 << 1463212934.33137107 Calculate density matrix (1894.19477s) stopped
T02 >> 1463212934.33143997 Construct density (251.70184s) started
T02 << 1463212935.66518688 Construct density (253.03558s) stopped
T02 >> 1463212935.67924309 Symmetrize density (0.01532s) started
T02 << 1463212935.67930889 Symmetrize density (0.01539s) stopped
T02 << 1463212938.81038499 Density initialize from wavefunctions (2761.51161s) stopped
T02 >> 1463212938.81109095 Hamiltonian (11601.61906s) started
T02 >> 1463212938.81111407 vbar (4.60795s) started
T02 << 1463212938.84136009 vbar (4.63819s) stopped
T02 >> 1463212938.84146190 XC 3D grid (5278.79970s) started
T02 >> 1463212939.29221296 van der Waals (5107.68319s) started
T02 >> 1463212939.39747190 semilocal (1036.82869s) started
T02 << 1463212944.84848189 semilocal (1042.27970s) stopped
T02 >> 1463212944.91740990 redistribute (508.20301s) started
T02 << 1463212945.82857895 redistribute (509.11417s) stopped
T02 >> 1463212945.82862997 libvdwxc nonlocal (3529.08846s) started
T02 << 1463212964.72739410 libvdwxc nonlocal (3547.98723s) stopped
T02 >> 1463212964.72746897 redistribute (509.11421s) started
T02 << 1463212966.34404802 redistribute (510.73079s) stopped
T02 << 1463212966.34637308 van der Waals (5134.73735s) stopped
T02 << 1463212966.75564408 XC 3D grid (5306.71388s) stopped
T02 >> 1463212966.75569701 Poisson (1886.82773s) started
T02 << 1463212976.24677610 Poisson (1896.31881s) stopped
T02 >> 1463212976.24684596 Hartree integrate/restrict (73.09054s) started
T02 << 1463212976.28810501 Hartree integrate/restrict (73.13180s) stopped
T02 >> 1463212976.28815293 Hartree integrate/restrict (73.13183s) started
T02 << 1463212976.62491989 Hartree integrate/restrict (73.46860s) stopped
T02 >> 1463212976.62500596 Atomic (2270.88438s) started
T02 >> 1463212976.62895298 XC Correction (0.00756s) started
T02 << 1463212976.62897897 XC Correction (0.00759s) stopped
T02 << 1463212990.57932711 Atomic (2284.83870s) stopped
T02 >> 1463212990.57951999 Communicate (2087.31019s) started
T02 << 1463213005.86150503 Communicate (2102.59218s) stopped
T02 << 1463213005.86154604 Hamiltonian (11668.66951s) stopped
T02 << 1463213005.86156106 LCAO WFS Initialize (14431.23199s) stopped
T02 << 1463213005.87426805 Initialization (29689.98810s) stopped
T02 >> 1463213005.90239096 SCF-cycle (125807.42061s) started
T02 >> 1463213005.90245199 LCAO eigensolver (66934.31882s) started
T02 >> 1463213005.90246606 Potential matrix (1384.09816s) started
T02 << 1463213007.32413101 Potential matrix (1385.51982s) stopped
T02 >> 1463213007.32420206 DistributedAtomicCorrection (779.31155s) started
T02 << 1463213008.17828894 DistributedAtomicCorrection (780.16563s) stopped
T02 >> 1463213008.17838097 Distribute overlap matrix (7252.62537s) started
T02 >> 1463213008.17840409 blocked summation (6174.97294s) started
T02 << 1463213015.97570801 blocked summation (6182.77024s) stopped
T02 >> 1463213015.98516512 Scalapack redistribute (1068.33491s) started
T02 << 1463213016.26169205 Scalapack redistribute (1068.61143s) stopped
T02 << 1463213016.26177597 Distribute overlap matrix (7260.70877s) stopped
T02 >> 1463213016.26624298 Blacs Orbital Layouts (54802.83638s) started
T02 >> 1463213016.27422905 General diagonalize (54510.79450s) started
T02 << 1463213071.10883307 General diagonalize (54565.62910s) stopped
T02 >> 1463213071.10887694 Redistribute coefs (4.83658s) started
T02 << 1463213071.11367702 Redistribute coefs (4.84138s) stopped
T02 >> 1463213071.11371589 Send coefs to domains (278.93121s) started
T02 << 1463213071.35467005 Send coefs to domains (279.17217s) stopped
T02 << 1463213071.35486889 Blacs Orbital Layouts (54857.92500s) stopped
T02 >> 1463213071.35490394 Calculate projections (2710.71811s) started
T02 << 1463213074.19956398 Calculate projections (2713.56277s) stopped
T02 << 1463213074.19991589 LCAO eigensolver (67002.61628s) stopped
T02 >> 1463213075.12863708 Density (14765.97859s) started
T02 >> 1463213075.12865996 Pseudo density (12198.03965s) started
T02 >> 1463213075.13127995 Calculate density matrix (11146.69637s) started
T02 << 1463213089.63683105 Calculate density matrix (11161.20193s) stopped
T02 >> 1463213089.63689303 Construct density (1035.62989s) started
T02 << 1463213090.96906090 Construct density (1036.96206s) stopped
T02 >> 1463213090.98537588 Symmetrize density (0.06401s) started
T02 << 1463213090.98543191 Symmetrize density (0.06406s) stopped
T02 << 1463213090.98769808 Pseudo density (12213.89869s) stopped
T02 >> 1463213090.98775101 Atomic density matrices (2247.87305s) started
T02 << 1463213093.98779607 Atomic density matrices (2250.87310s) stopped
T02 >> 1463213093.98784900 Multipole moments (11.54511s) started
T02 << 1463213094.00605607 Multipole moments (11.56331s) stopped
T02 >> 1463213094.00607991 Normalize (4.96421s) started
T02 << 1463213094.01241803 Normalize (4.97055s) stopped
T02 >> 1463213094.01246190 Mix (303.48813s) started
T02 << 1463213094.39555597 Mix (303.87122s) stopped
T02 << 1463213094.39560890 Density (14785.24556s) stopped
T02 >> 1463213094.39564395 Hamiltonian (42944.94263s) started
T02 >> 1463213094.39565897 vbar (18.94718s) started
T02 << 1463213094.42166090 vbar (18.97318s) stopped
T02 >> 1463213094.42180490 XC 3D grid (21582.81340s) started
T02 >> 1463213094.86658692 van der Waals (20884.37852s) started
T02 >> 1463213094.97521996 semilocal (4197.70979s) started
T02 << 1463213100.38479209 semilocal (4203.11937s) stopped
T02 >> 1463213100.45630503 redistribute (2134.90176s) started
T02 << 1463213101.45132399 redistribute (2135.89678s) stopped
T02 >> 1463213101.45146298 libvdwxc nonlocal (14414.45356s) started
T02 << 1463213119.97422194 libvdwxc nonlocal (14432.97632s) stopped
T02 >> 1463213119.97429705 redistribute (2135.89681s) started
T02 << 1463213121.88391590 redistribute (2137.80643s) stopped
T02 << 1463213121.88608098 van der Waals (20911.39801s) stopped
T02 << 1463213122.30152297 XC 3D grid (21610.69312s) stopped
T02 >> 1463213122.30156708 Poisson (3738.65579s) started
T02 << 1463213126.73291397 Poisson (3743.08714s) stopped
T02 >> 1463213126.73301411 Hartree integrate/restrict (297.49638s) started
T02 << 1463213126.76812196 Hartree integrate/restrict (297.53148s) stopped
T02 >> 1463213126.76827002 Hartree integrate/restrict (297.53159s) started
T02 << 1463213127.12096000 Hartree integrate/restrict (297.88428s) stopped
T02 >> 1463213127.12104797 Atomic (8947.38238s) started
T02 >> 1463213127.12395906 XC Correction (0.02935s) started
T02 << 1463213127.12397408 XC Correction (0.02937s) stopped
T02 << 1463213141.06336594 Atomic (8961.32469s) stopped
T02 >> 1463213141.06350303 Communicate (8359.40965s) started
T02 << 1463213156.42688990 Communicate (8374.77303s) stopped
T02 << 1463213156.42692089 Hamiltonian (43006.97391s) stopped
T02 >> 1463213156.42694211 LCAO eigensolver (67002.61630s) started
T02 >> 1463213156.42695403 Potential matrix (1385.51986s) started
T02 << 1463213157.84475088 Potential matrix (1386.93766s) stopped
T02 >> 1463213157.84482002 DistributedAtomicCorrection (780.16567s) started
T02 << 1463213158.69401693 DistributedAtomicCorrection (781.01487s) stopped
T02 >> 1463213158.69409800 Distribute overlap matrix (7260.70878s) started
T02 >> 1463213158.69412208 blocked summation (6182.77027s) started
T02 << 1463213166.40017009 blocked summation (6190.47632s) stopped
T02 >> 1463213166.40931892 Scalapack redistribute (1068.61150s) started
T02 << 1463213166.71273088 Scalapack redistribute (1068.91491s) stopped
T02 << 1463213166.71282506 Distribute overlap matrix (7268.72751s) stopped
T02 >> 1463213166.71733308 Blacs Orbital Layouts (54857.92502s) started
T02 >> 1463213166.72524309 General diagonalize (54565.62914s) started
T02 << 1463213223.45007610 General diagonalize (54622.35397s) stopped
T02 >> 1463213223.45012903 Redistribute coefs (4.84141s) started
T02 << 1463213223.45584798 Redistribute coefs (4.84712s) stopped
T02 >> 1463213223.45592403 Send coefs to domains (279.17221s) started
T02 << 1463213223.57648492 Send coefs to domains (279.29277s) stopped
T02 << 1463213223.57679701 Blacs Orbital Layouts (54914.78449s) stopped
T02 >> 1463213223.57684398 Calculate projections (2713.56283s) started
T02 << 1463213226.40500998 Calculate projections (2716.39100s) stopped
T02 << 1463213226.40544510 LCAO eigensolver (67072.59481s) stopped
T02 >> 1463213227.35366511 Density (14785.24558s) started
T02 >> 1463213227.35368204 Pseudo density (12213.89873s) started
T02 >> 1463213227.35570407 Calculate density matrix (11161.20197s) started
T02 << 1463213241.83846402 Calculate density matrix (11175.68473s) stopped
T02 >> 1463213241.83852911 Construct density (1036.96211s) started
T02 << 1463213243.16147709 Construct density (1038.28506s) stopped
T02 >> 1463213243.17570996 Symmetrize density (0.06408s) started
T02 << 1463213243.17578006 Symmetrize density (0.06415s) stopped
T02 << 1463213243.17775297 Pseudo density (12229.72280s) stopped
T02 >> 1463213243.17782307 Atomic density matrices (2250.87312s) started
T02 << 1463213246.12835693 Atomic density matrices (2253.82366s) stopped
T02 >> 1463213246.12841392 Multipole moments (11.56333s) started
T02 << 1463213246.14603400 Multipole moments (11.58095s) stopped
T02 >> 1463213246.14605904 Normalize (4.97058s) started
T02 << 1463213246.15186095 Normalize (4.97638s) stopped
T02 >> 1463213246.15193391 Mix (303.87127s) started
T02 << 1463213246.54730511 Mix (304.26664s) stopped
T02 << 1463213246.54734111 Density (14804.43926s) stopped
T02 >> 1463213246.54736805 Hamiltonian (43006.97392s) started
T02 >> 1463213246.54738307 vbar (18.97325s) started
T02 << 1463213246.56903195 vbar (18.99490s) stopped
T02 >> 1463213246.56912088 XC 3D grid (21610.69315s) started
T02 >> 1463213247.04775691 van der Waals (20911.39806s) started
T02 >> 1463213247.15363908 semilocal (4203.11946s) started
T02 << 1463213252.64135098 semilocal (4208.60718s) stopped
T02 >> 1463213252.71048808 redistribute (2137.80649s) started
T02 << 1463213253.60607100 redistribute (2138.70208s) stopped
T02 >> 1463213253.60626888 libvdwxc nonlocal (14432.97637s) started
T02 << 1463213272.31698108 libvdwxc nonlocal (14451.68709s) stopped
T02 >> 1463213272.31705904 redistribute (2138.70211s) started
T02 << 1463213273.89434910 redistribute (2140.27940s) stopped
T02 << 1463213273.89613199 van der Waals (20938.24644s) stopped
T02 << 1463213274.31187701 XC 3D grid (21638.43591s) stopped
T02 >> 1463213274.31192708 Poisson (3743.08721s) started
T02 << 1463213278.76522207 Poisson (3747.54051s) stopped
T02 >> 1463213278.76530004 Hartree integrate/restrict (297.88432s) started
T02 << 1463213278.81233597 Hartree integrate/restrict (297.93135s) stopped
T02 >> 1463213278.81240106 Hartree integrate/restrict (297.93139s) started
T02 << 1463213279.13665891 Hartree integrate/restrict (298.25565s) stopped
T02 >> 1463213279.13676405 Atomic (8961.32472s) started
T02 >> 1463213279.14048409 XC Correction (0.02938s) started
T02 << 1463213279.14051604 XC Correction (0.02941s) stopped
T02 << 1463213293.04417396 Atomic (8975.23213s) stopped
T02 >> 1463213293.04432797 Communicate (8374.77305s) started
T02 << 1463213308.53132606 Communicate (8390.26005s) stopped
T02 << 1463213308.53136206 Hamiltonian (43068.95791s) stopped
T02 >> 1463213308.53138804 LCAO eigensolver (67072.59483s) started
T02 >> 1463213308.53140092 Potential matrix (1386.93770s) started
T02 << 1463213309.96353602 Potential matrix (1388.36983s) stopped
T02 >> 1463213309.96362400 DistributedAtomicCorrection (781.01490s) started
T02 << 1463213310.81388402 DistributedAtomicCorrection (781.86516s) stopped
T02 >> 1463213310.81401205 Distribute overlap matrix (7268.72752s) started
T02 >> 1463213310.81403804 blocked summation (6190.47635s) started
T02 << 1463213318.50327992 blocked summation (6198.16559s) stopped
T02 >> 1463213318.51346493 Scalapack redistribute (1068.91496s) started
T02 << 1463213318.80412507 Scalapack redistribute (1069.20562s) stopped
T02 << 1463213318.80423594 Distribute overlap matrix (7276.71774s) stopped
T02 >> 1463213318.80867600 Blacs Orbital Layouts (54914.78451s) started
T02 >> 1463213318.81658697 General diagonalize (54622.35401s) started
T02 << 1463213377.90253997 General diagonalize (54681.43996s) stopped
T02 >> 1463213377.90258598 Redistribute coefs (4.84719s) started
T02 << 1463213377.90745592 Redistribute coefs (4.85206s) stopped
T02 >> 1463213377.90749598 Send coefs to domains (279.29282s) started
T02 << 1463213378.01424098 Send coefs to domains (279.39956s) stopped
T02 << 1463213378.01449704 Blacs Orbital Layouts (54973.99033s) stopped
T02 >> 1463213378.01454210 Calculate projections (2716.39106s) started
T02 << 1463213380.86383796 Calculate projections (2719.24036s) stopped
T02 << 1463213380.86424899 LCAO eigensolver (67144.92769s) stopped
T02 >> 1463213381.82698894 Density (14804.43927s) started
T02 >> 1463213381.82700396 Pseudo density (12229.72285s) started
T02 >> 1463213381.82943511 Calculate density matrix (11175.68477s) started
T02 << 1463213396.27448606 Calculate density matrix (11190.12982s) stopped
T02 >> 1463213396.27454090 Construct density (1038.28512s) started
T02 << 1463213397.60764790 Construct density (1039.61823s) stopped
T02 >> 1463213397.62406802 Symmetrize density (0.06417s) started
T02 << 1463213397.62412310 Symmetrize density (0.06423s) stopped
T02 << 1463213397.62637591 Pseudo density (12245.52223s) stopped
T02 >> 1463213397.62642908 Atomic density matrices (2253.82368s) started
T02 << 1463213400.56607604 Atomic density matrices (2256.76333s) stopped
T02 >> 1463213400.56612706 Multipole moments (11.58097s) started
T02 << 1463213400.58394289 Multipole moments (11.59878s) stopped
T02 >> 1463213400.58396697 Normalize (4.97644s) started
T02 << 1463213400.59138799 Normalize (4.98386s) stopped
T02 >> 1463213400.59142804 Mix (304.26668s) started
T02 << 1463213400.97881389 Mix (304.65406s) stopped
T02 << 1463213400.97887802 Density (14823.59116s) stopped
T02 >> 1463213400.97890592 Hamiltonian (43068.95793s) started
T02 >> 1463213400.97891998 vbar (18.99495s) started
T02 << 1463213401.00455999 vbar (19.02059s) stopped
T02 >> 1463213401.00468707 XC 3D grid (21638.43595s) started
T02 >> 1463213401.45878506 van der Waals (20938.24654s) started
T02 >> 1463213401.56823611 semilocal (4208.60723s) started
T02 << 1463213407.03412509 semilocal (4214.07311s) stopped
T02 >> 1463213407.10208201 redistribute (2140.27949s) started
T02 << 1463213408.02517295 redistribute (2141.20258s) stopped
T02 >> 1463213408.02531505 libvdwxc nonlocal (14451.68714s) started
T02 << 1463213426.50580907 libvdwxc nonlocal (14470.16764s) stopped
T02 >> 1463213426.50588703 redistribute (2141.20261s) started
T02 << 1463213428.43097401 redistribute (2143.12770s) stopped
T02 << 1463213428.43302703 van der Waals (20965.22078s) stopped
T02 << 1463213428.84685493 XC 3D grid (21666.27812s) stopped
T02 >> 1463213428.84691000 Poisson (3747.54057s) started
T02 << 1463213433.29449105 Poisson (3751.98815s) stopped
T02 >> 1463213433.29461288 Hartree integrate/restrict (298.25570s) started
T02 << 1463213433.33166289 Hartree integrate/restrict (298.29275s) stopped
T02 >> 1463213433.33172107 Hartree integrate/restrict (298.29279s) started
T02 << 1463213433.69448304 Hartree integrate/restrict (298.65555s) stopped
T02 >> 1463213433.69459701 Atomic (8975.23216s) started
T02 >> 1463213433.69780302 XC Correction (0.02942s) started
T02 << 1463213433.69782305 XC Correction (0.02944s) stopped
T02 << 1463213447.60575008 Atomic (8989.14331s) stopped
T02 >> 1463213447.60588503 Communicate (8390.26008s) started
T02 << 1463213462.80943203 Communicate (8405.46362s) stopped
T02 << 1463213462.80946803 Hamiltonian (43130.78849s) stopped
T02 >> 1463213462.80949211 LCAO eigensolver (67144.92770s) started
T02 >> 1463213462.80950499 Potential matrix (1388.36988s) started
T02 << 1463213464.24005008 Potential matrix (1389.80043s) stopped
T02 >> 1463213464.24011993 DistributedAtomicCorrection (781.86524s) started
T02 << 1463213465.08557892 DistributedAtomicCorrection (782.71070s) stopped
T02 >> 1463213465.08566689 Distribute overlap matrix (7276.71776s) started
T02 >> 1463213465.08569002 blocked summation (6198.16563s) started
T02 << 1463213472.88978100 blocked summation (6205.96973s) stopped
T02 >> 1463213472.89939594 Scalapack redistribute (1069.20568s) started
T02 << 1463213473.18437696 Scalapack redistribute (1069.49066s) stopped
T02 << 1463213473.18447089 Distribute overlap matrix (7284.81656s) stopped
T02 >> 1463213473.18904901 Blacs Orbital Layouts (54973.99035s) started
T02 >> 1463213473.19719505 General diagonalize (54681.44000s) started
T02 << 1463213527.90798402 General diagonalize (54736.15079s) stopped
T02 >> 1463213527.90803003 Redistribute coefs (4.85209s) started
T02 << 1463213527.91255093 Redistribute coefs (4.85661s) stopped
T02 >> 1463213527.91259503 Send coefs to domains (279.39960s) started
T02 << 1463213528.02619004 Send coefs to domains (279.51320s) stopped
T02 << 1463213528.02640200 Blacs Orbital Layouts (55028.82770s) stopped
T02 >> 1463213528.02644610 Calculate projections (2719.24040s) started
T02 << 1463213530.88033104 Calculate projections (2722.09429s) stopped
T02 << 1463213530.88068008 LCAO eigensolver (67212.99889s) stopped
T02 << 1463213531.82760000 SCF-cycle (126333.34582s) stopped
T02 >> 1463213536.44955993 Force calculation (16606.87068s) started
T02 >> 1463213536.44959307 LCAO forces (13362.44184s) started
T02 >> 1463213536.44993401 Initial (0.00431s) started
T02 << 1463213536.44994497 Initial (0.00432s) stopped
T02 >> 1463213536.45744109 Get density matrix (7106.80406s) started
T02 << 1463213545.66534901 Get density matrix (7116.01197s) stopped
T02 >> 1463213545.66541409 Potential (1839.59648s) started
T02 << 1463213555.34379792 Potential (1849.27486s) stopped
T02 >> 1463213555.34385991 Get density matrix (7116.01203s) started
T02 << 1463213583.21574211 Get density matrix (7143.88391s) stopped
T02 >> 1463213583.21581411 Prepare TCI loop (570.39631s) started
T02 >> 1463213583.21631098 Get neighbors (418.35347s) started
T02 << 1463213585.35088491 Get neighbors (420.48805s) stopped
T02 >> 1463213585.35185695 broadcast dH (151.81787s) started
T02 << 1463213586.82580400 broadcast dH (153.29181s) stopped
T02 << 1463213586.82584810 Prepare TCI loop (574.00634s) stopped
T02 >> 1463213586.82586694 Not so complicated loop (1232.31687s) started
T02 << 1463213593.18718100 Not so complicated loop (1238.67818s) stopped
T02 >> 1463213593.31647205 Complicated loop (2583.43720s) started
T02 << 1463213606.89883208 Complicated loop (2597.01956s) stopped
T02 >> 1463213606.91161299 Wait for sum (0.02092s) started
T02 << 1463213606.91170096 Wait for sum (0.02101s) stopped
T02 << 1463213606.91171598 LCAO forces (13432.90396s) stopped
T02 << 1463213624.39332008 Force calculation (16694.81444s) stopped
T02 >> 1463213624.41218805 Initialization (29689.98812s) started
T02 << 1463213624.41238093 Initialization (29689.98832s) stopped
T02 >> 1463213624.41263890 Initialization (29689.98833s) started
T02 << 1463213624.41277695 Initialization (29689.98847s) stopped
T02 >> 1463213624.41290903 Initialization (29689.98849s) started
T02 << 1463213624.41304398 Initialization (29689.98862s) stopped
T02 >> 1463213644.79134488 Initialization (29689.98864s) started
T02 >> 1463213644.85346508 Basic WFS set positions (30.56985s) started
T02 >> 1463213644.85349011 Redistribute (0.07320s) started
T02 << 1463213644.85363603 Redistribute (0.07334s) stopped
T02 << 1463213645.04693794 Basic WFS set positions (30.76332s) stopped
T02 >> 1463213645.04698610 Basis functions set positions (451.70915s) started
T02 << 1463213647.61055708 Basis functions set positions (454.27272s) stopped
T02 >> 1463213647.61525512 TCI: Calculate S, T, P (4276.75931s) started
T02 << 1463213672.64235091 TCI: Calculate S, T, P (4301.78641s) stopped
T02 >> 1463213672.64249611 blocked summation (9170.37618s) started
T02 << 1463213736.86137891 blocked summation (9234.59507s) stopped
T02 >> 1463213736.87056208 Scalapack redistribute (937.37599s) started
T02 << 1463213737.14424896 Scalapack redistribute (937.64968s) stopped
T02 >> 1463213737.14532304 blocked summation (9234.59510s) started
T02 << 1463213738.16315603 blocked summation (9235.61293s) stopped
T02 >> 1463213738.17301106 Scalapack redistribute (937.64974s) started
T02 << 1463213738.45849204 Scalapack redistribute (937.93522s) stopped
T02 >> 1463213738.46084499 Redistribute (0.30302s) started
T02 << 1463213738.46164703 Redistribute (0.30382s) stopped
T02 >> 1463213740.46812391 Redistribute (0.30384s) started
T02 << 1463213740.46889400 Redistribute (0.30461s) stopped
T02 >> 1463213740.48942304 LCAO WFS Initialize (14431.23200s) started
T02 >> 1463213740.48946691 Density initialize from wavefunctions (2761.51165s) started
T02 >> 1463213740.49365497 Calculate density matrix (1894.19482s) started
T02 << 1463213750.33170700 Calculate density matrix (1904.03287s) stopped
T02 >> 1463213750.33177710 Construct density (253.03564s) started
T02 << 1463213751.66002393 Construct density (254.36389s) stopped
T02 >> 1463213751.67422891 Symmetrize density (0.01541s) started
T02 << 1463213751.67429709 Symmetrize density (0.01548s) stopped
T02 << 1463213754.90000296 Density initialize from wavefunctions (2775.92219s) stopped
T02 >> 1463213754.90052509 Hamiltonian (11668.66953s) started
T02 >> 1463213754.90054607 vbar (4.63824s) started
T02 << 1463213754.92648292 vbar (4.66418s) stopped
T02 >> 1463213754.92662001 XC 3D grid (5306.71392s) started
T02 >> 1463213755.39884210 van der Waals (5134.73745s) started
T02 >> 1463213755.50508595 semilocal (1042.27976s) started
T02 << 1463213760.98427510 semilocal (1047.75895s) stopped
T02 >> 1463213761.05478597 redistribute (510.73085s) started
T02 << 1463213761.94298196 redistribute (511.61904s) stopped
T02 >> 1463213761.94317603 libvdwxc nonlocal (3547.98728s) started
T02 << 1463213780.68949389 libvdwxc nonlocal (3566.73360s) stopped
T02 >> 1463213780.68956304 redistribute (511.61908s) started
T02 << 1463213782.30055499 redistribute (513.23007s) stopped
T02 << 1463213782.30225492 van der Waals (5161.64086s) stopped
T02 << 1463213782.71433210 XC 3D grid (5334.50164s) stopped
T02 >> 1463213782.71437907 Poisson (1896.31886s) started
T02 << 1463213792.33942699 Poisson (1905.94391s) stopped
T02 >> 1463213792.33948302 Hartree integrate/restrict (73.46864s) started
T02 << 1463213792.37907696 Hartree integrate/restrict (73.50823s) stopped
T02 >> 1463213792.37913299 Hartree integrate/restrict (73.50827s) started
T02 << 1463213792.71591091 Hartree integrate/restrict (73.84505s) stopped
T02 >> 1463213792.71599197 Atomic (2284.83872s) started
T02 >> 1463213792.72039890 XC Correction (0.00760s) started
T02 << 1463213792.72041988 XC Correction (0.00762s) stopped
T02 << 1463213806.82514811 Atomic (2298.94788s) stopped
T02 >> 1463213806.82535410 Communicate (2102.59220s) started
T02 << 1463213822.09789109 Communicate (2117.86474s) stopped
T02 << 1463213822.09792900 Hamiltonian (11735.86693s) stopped
T02 << 1463213822.09794307 LCAO WFS Initialize (14512.84052s) stopped
T02 << 1463213822.11053801 Initialization (29867.30783s) stopped
T02 >> 1463213822.13863301 SCF-cycle (126333.34585s) started
T02 >> 1463213822.13869405 LCAO eigensolver (67212.99891s) started
T02 >> 1463213822.13870811 Potential matrix (1389.80047s) started
T02 << 1463213823.57104492 Potential matrix (1391.23281s) stopped
T02 >> 1463213823.57113004 DistributedAtomicCorrection (782.71074s) started
T02 << 1463213824.46671510 DistributedAtomicCorrection (783.60632s) stopped
T02 >> 1463213824.46683192 Distribute overlap matrix (7284.81657s) started
T02 >> 1463213824.46685600 blocked summation (6205.96976s) started
T02 << 1463213832.13643289 blocked summation (6213.63934s) stopped
T02 >> 1463213832.14606595 Scalapack redistribute (1069.49071s) started
T02 << 1463213832.44366789 Scalapack redistribute (1069.78832s) stopped
T02 << 1463213832.44377303 Distribute overlap matrix (7292.79352s) stopped
T02 >> 1463213832.44785690 Blacs Orbital Layouts (55028.82772s) started
T02 >> 1463213832.45619893 General diagonalize (54736.15083s) started
T02 << 1463213887.17776489 General diagonalize (54790.87240s) stopped
T02 >> 1463213887.17780995 Redistribute coefs (4.85664s) started
T02 << 1463213887.18248701 Redistribute coefs (4.86132s) stopped
T02 >> 1463213887.18252802 Send coefs to domains (279.51324s) started
T02 << 1463213887.28670311 Send coefs to domains (279.61741s) stopped
T02 << 1463213887.28709698 Blacs Orbital Layouts (55083.66696s) stopped
T02 >> 1463213887.28712606 Calculate projections (2722.09434s) started
T02 << 1463213890.11722493 Calculate projections (2724.92444s) stopped
T02 << 1463213890.11756396 LCAO eigensolver (67280.97778s) stopped
T02 >> 1463213891.08976197 Density (14823.59118s) started
T02 >> 1463213891.08977699 Pseudo density (12245.52227s) started
T02 >> 1463213891.09301710 Calculate density matrix (11190.12986s) started
T02 << 1463213905.61758995 Calculate density matrix (11204.65443s) stopped
T02 >> 1463213905.61764908 Construct density (1039.61828s) started
T02 << 1463213906.94516897 Construct density (1040.94580s) stopped
T02 >> 1463213906.96152592 Symmetrize density (0.06424s) started
T02 << 1463213906.96158290 Symmetrize density (0.06430s) stopped
T02 << 1463213906.96384597 Pseudo density (12261.39634s) stopped
T02 >> 1463213906.96389890 Atomic density matrices (2256.76336s) started
T02 << 1463213909.86220694 Atomic density matrices (2259.66167s) stopped
T02 >> 1463213909.86225891 Multipole moments (11.59880s) started
T02 << 1463213909.87984800 Multipole moments (11.61639s) stopped
T02 >> 1463213909.87987304 Normalize (4.98389s) started
T02 << 1463213909.88594508 Normalize (4.98996s) stopped
T02 >> 1463213909.88598609 Mix (304.65412s) started
T02 << 1463213910.24946308 Mix (305.01760s) stopped
T02 << 1463213910.24949503 Density (14842.75091s) stopped
T02 >> 1463213910.24951911 Hamiltonian (43130.78850s) started
T02 >> 1463213910.24953294 vbar (19.02067s) started
T02 << 1463213910.26890302 vbar (19.04004s) stopped
T02 >> 1463213910.26901102 XC 3D grid (21666.27816s) started
T02 >> 1463213910.75899291 van der Waals (20965.22089s) started
T02 >> 1463213910.86419892 semilocal (4214.07319s) started
T02 << 1463213916.26332307 semilocal (4219.47232s) stopped
T02 >> 1463213916.33246398 redistribute (2143.12781s) started
T02 << 1463213917.33912802 redistribute (2144.13448s) stopped
T02 >> 1463213917.33926892 libvdwxc nonlocal (14470.16769s) started
T02 << 1463213936.04940510 libvdwxc nonlocal (14488.87783s) stopped
T02 >> 1463213936.04948592 redistribute (2144.13451s) started
T02 << 1463213937.89937997 redistribute (2145.98440s) stopped
T02 << 1463213937.90131807 van der Waals (20992.36322s) stopped
T02 << 1463213938.32321811 XC 3D grid (21694.33237s) stopped
T02 >> 1463213938.32326102 Poisson (3751.98823s) started
T02 << 1463213942.92570210 Poisson (3756.59067s) stopped
T02 >> 1463213942.92577195 Hartree integrate/restrict (298.65561s) started
T02 << 1463213942.96139693 Hartree integrate/restrict (298.69123s) stopped
T02 >> 1463213942.96146798 Hartree integrate/restrict (298.69128s) started
T02 << 1463213943.30271697 Hartree integrate/restrict (299.03253s) stopped
T02 >> 1463213943.30281711 Atomic (8989.14334s) started
T02 >> 1463213943.30597711 XC Correction (0.02946s) started
T02 << 1463213943.30599594 XC Correction (0.02947s) stopped
T02 << 1463213957.41912103 Atomic (9003.25964s) stopped
T02 >> 1463213957.41926503 Communicate (8405.46365s) started
T02 << 1463213972.48911595 Communicate (8420.53350s) stopped
T02 << 1463213972.48915410 Hamiltonian (43193.02814s) stopped
T02 >> 1463213972.48917794 LCAO eigensolver (67280.97780s) started
T02 >> 1463213972.48919106 Potential matrix (1391.23285s) started
T02 << 1463213973.92852092 Potential matrix (1392.67218s) stopped
T02 >> 1463213973.92858911 DistributedAtomicCorrection (783.60636s) started
T02 << 1463213974.81828904 DistributedAtomicCorrection (784.49606s) stopped
T02 >> 1463213974.81842589 Distribute overlap matrix (7292.79353s) started
T02 >> 1463213974.81844997 blocked summation (6213.63937s) started
T02 << 1463213982.47192001 blocked summation (6221.29284s) stopped
T02 >> 1463213982.48132300 Scalapack redistribute (1069.78838s) started
T02 << 1463213982.76940489 Scalapack redistribute (1070.07646s) stopped
T02 << 1463213982.76950407 Distribute overlap matrix (7300.74461s) stopped
T02 >> 1463213982.77467799 Blacs Orbital Layouts (55083.66698s) started
T02 >> 1463213982.78305602 General diagonalize (54790.87243s) started
T02 << 1463214040.23346496 General diagonalize (54848.32284s) stopped
T02 >> 1463214040.23351598 Redistribute coefs (4.86135s) started
T02 << 1463214040.23903799 Redistribute coefs (4.86687s) stopped
T02 >> 1463214040.23908591 Send coefs to domains (279.61745s) started
T02 << 1463214040.35996199 Send coefs to domains (279.73832s) stopped
T02 << 1463214040.36078906 Blacs Orbital Layouts (55141.25309s) stopped
T02 >> 1463214040.36083388 Calculate projections (2724.92449s) started
T02 << 1463214043.19655395 Calculate projections (2727.76021s) stopped
T02 << 1463214043.19697905 LCAO eigensolver (67351.68560s) stopped
T02 >> 1463214044.15336609 Density (14842.75092s) started
T02 >> 1463214044.15338302 Pseudo density (12261.39638s) started
T02 >> 1463214044.15652895 Calculate density matrix (11204.65447s) started
T02 << 1463214059.27833605 Calculate density matrix (11219.77628s) stopped
T02 >> 1463214059.27839708 Construct density (1040.94585s) started
T02 << 1463214060.60890388 Construct density (1042.27636s) stopped
T02 >> 1463214060.62326908 Symmetrize density (0.06432s) started
T02 << 1463214060.62333989 Symmetrize density (0.06439s) stopped
T02 << 1463214060.62530899 Pseudo density (12277.86831s) stopped
T02 >> 1463214060.62537909 Atomic density matrices (2259.66169s) started
T02 << 1463214063.47611904 Atomic density matrices (2262.51243s) stopped
T02 >> 1463214063.47617602 Multipole moments (11.61641s) started
T02 << 1463214063.49398494 Multipole moments (11.63422s) stopped
T02 >> 1463214063.49401093 Normalize (4.98999s) started
T02 << 1463214063.49991608 Normalize (4.99589s) stopped
T02 >> 1463214063.50005007 Mix (305.01763s) started
T02 << 1463214063.90740991 Mix (305.42499s) stopped
T02 << 1463214063.90745401 Density (14862.50501s) stopped
T02 >> 1463214063.90747690 Hamiltonian (43193.02815s) started
T02 >> 1463214063.90749097 vbar (19.04010s) started
T02 << 1463214063.92456388 vbar (19.05717s) stopped
T02 >> 1463214063.92466998 XC 3D grid (21694.33240s) started
T02 >> 1463214064.41528392 van der Waals (20992.36328s) started
T02 >> 1463214064.52403212 semilocal (4219.47239s) started
T02 << 1463214069.87856007 semilocal (4224.82691s) stopped
T02 >> 1463214069.94939804 redistribute (2145.98446s) started
T02 << 1463214071.00106192 redistribute (2147.03613s) stopped
T02 >> 1463214071.00121093 libvdwxc nonlocal (14488.87788s) started
T02 << 1463214090.05851698 libvdwxc nonlocal (14507.93519s) stopped
T02 >> 1463214090.05858207 redistribute (2147.03616s) started
T02 << 1463214092.03344798 redistribute (2149.01102s) stopped
T02 << 1463214092.03519201 van der Waals (21019.98319s) stopped
T02 << 1463214092.45063591 XC 3D grid (21722.85837s) stopped
T02 >> 1463214092.45067811 Poisson (3756.59073s) started
T02 << 1463214096.90602803 Poisson (3761.04608s) stopped
T02 >> 1463214096.90607905 Hartree integrate/restrict (299.03257s) started
T02 << 1463214096.94348598 Hartree integrate/restrict (299.06998s) stopped
T02 >> 1463214096.94353890 Hartree integrate/restrict (299.07001s) started
T02 << 1463214097.29323506 Hartree integrate/restrict (299.41971s) stopped
T02 >> 1463214097.29330993 Atomic (9003.25967s) started
T02 >> 1463214097.29626298 XC Correction (0.02949s) started
T02 << 1463214097.29628110 XC Correction (0.02951s) stopped
T02 << 1463214111.39474297 Atomic (9017.36110s) stopped
T02 >> 1463214111.39487910 Communicate (8420.53352s) started
T02 << 1463214126.66836190 Communicate (8435.80701s) stopped
T02 << 1463214126.66840005 Hamiltonian (43255.78907s) stopped
T02 >> 1463214126.66842508 LCAO eigensolver (67351.68562s) started
T02 >> 1463214126.66843796 Potential matrix (1392.67222s) started
T02 << 1463214128.10683298 Potential matrix (1394.11062s) stopped
T02 >> 1463214128.10690498 DistributedAtomicCorrection (784.49612s) started
T02 << 1463214129.00233293 DistributedAtomicCorrection (785.39155s) stopped
T02 >> 1463214129.00244808 Distribute overlap matrix (7300.74462s) started
T02 >> 1463214129.00247192 blocked summation (6221.29287s) started
T02 << 1463214136.78508401 blocked summation (6229.07548s) stopped
T02 >> 1463214136.79471397 Scalapack redistribute (1070.07651s) started
T02 << 1463214137.08199191 Scalapack redistribute (1070.36379s) stopped
T02 << 1463214137.08210111 Distribute overlap matrix (7308.82427s) stopped
T02 >> 1463214137.08676100 Blacs Orbital Layouts (55141.25311s) started
T02 >> 1463214137.09533596 General diagonalize (54848.32288s) started
T02 << 1463214193.52087402 General diagonalize (54904.74842s) stopped
T02 >> 1463214193.52091908 Redistribute coefs (4.86691s) started
T02 << 1463214193.52557206 Redistribute coefs (4.87156s) stopped
T02 >> 1463214193.52563691 Send coefs to domains (279.73837s) started
T02 << 1463214193.71718192 Send coefs to domains (279.92991s) stopped
T02 << 1463214193.71749496 Blacs Orbital Layouts (55197.88384s) stopped
T02 >> 1463214193.71753407 Calculate projections (2727.76027s) started
T02 << 1463214196.55889606 Calculate projections (2730.60163s) stopped
T02 << 1463214196.55922198 LCAO eigensolver (67421.57642s) stopped
T02 >> 1463214197.50623488 Density (14862.50502s) started
T02 >> 1463214197.50624990 Pseudo density (12277.86836s) started
T02 >> 1463214197.50924110 Calculate density matrix (11219.77632s) started
T02 << 1463214212.41196609 Calculate density matrix (11234.67904s) stopped
T02 >> 1463214212.41201901 Construct density (1042.27642s) started
T02 << 1463214213.74485707 Construct density (1043.60926s) stopped
T02 >> 1463214213.76147509 Symmetrize density (0.06441s) started
T02 << 1463214213.76153111 Symmetrize density (0.06446s) stopped
T02 << 1463214213.76380491 Pseudo density (12294.12592s) stopped
T02 >> 1463214213.76385999 Atomic density matrices (2262.51246s) started
T02 << 1463214216.63868403 Atomic density matrices (2265.38729s) stopped
T02 >> 1463214216.63873696 Multipole moments (11.63424s) started
T02 << 1463214216.65652704 Multipole moments (11.65203s) stopped
T02 >> 1463214216.65655208 Normalize (4.99600s) started
T02 << 1463214216.66306305 Normalize (5.00251s) stopped
T02 >> 1463214216.66310406 Mix (305.42504s) started
T02 << 1463214217.10267305 Mix (305.86461s) stopped
T02 << 1463214217.10270405 Density (14882.10149s) stopped
T02 >> 1463214217.10272789 Hamiltonian (43255.78908s) started
T02 >> 1463214217.10274100 vbar (19.05724s) started
T02 << 1463214217.12338305 vbar (19.07788s) stopped
T02 >> 1463214217.12350011 XC 3D grid (21722.85840s) started
T02 >> 1463214217.60001802 van der Waals (21019.98323s) started
T02 >> 1463214217.70622802 semilocal (4224.82703s) started
T02 << 1463214223.02371001 semilocal (4230.14451s) stopped
T02 >> 1463214223.09394097 redistribute (2149.01107s) started
T02 << 1463214224.16449690 redistribute (2150.08163s) stopped
T02 >> 1463214224.16464305 libvdwxc nonlocal (14507.93524s) started
T02 << 1463214242.41344309 libvdwxc nonlocal (14526.18404s) stopped
T02 >> 1463214242.41350007 redistribute (2150.08166s) started
T02 << 1463214244.27060795 redistribute (2151.93877s) stopped
T02 << 1463214244.27216792 van der Waals (21046.65538s) stopped
T02 << 1463214244.68511701 XC 3D grid (21750.42002s) stopped
T02 >> 1463214244.68515897 Poisson (3761.04612s) started
T02 << 1463214249.04665899 Poisson (3765.40762s) stopped
T02 >> 1463214249.04672194 Hartree integrate/restrict (299.41974s) started
T02 << 1463214249.08267593 Hartree integrate/restrict (299.45569s) stopped
T02 >> 1463214249.08280492 Hartree integrate/restrict (299.45578s) started
T02 << 1463214249.42256403 Hartree integrate/restrict (299.79554s) stopped
T02 >> 1463214249.42264199 Atomic (9017.36113s) started
T02 >> 1463214249.42557597 XC Correction (0.02952s) started
T02 << 1463214249.42559505 XC Correction (0.02954s) stopped
T02 << 1463214263.52375507 Atomic (9031.46224s) stopped
T02 >> 1463214263.52388811 Communicate (8435.80703s) started
T02 << 1463214278.74990702 Communicate (8451.03305s) stopped
T02 << 1463214278.74994302 Hamiltonian (43317.43630s) stopped
T02 >> 1463214278.74996805 LCAO eigensolver (67421.57644s) started
T02 >> 1463214278.74997997 Potential matrix (1394.11066s) started
T02 << 1463214280.18144393 Potential matrix (1395.54213s) stopped
T02 >> 1463214280.18151498 DistributedAtomicCorrection (785.39158s) started
T02 << 1463214281.07209110 DistributedAtomicCorrection (786.28216s) stopped
T02 >> 1463214281.07220197 Distribute overlap matrix (7308.82428s) started
T02 >> 1463214281.07222605 blocked summation (6229.07551s) started
T02 << 1463214289.02432394 blocked summation (6237.02761s) stopped
T02 >> 1463214289.03376889 Scalapack redistribute (1070.36385s) started
T02 << 1463214289.32032394 Scalapack redistribute (1070.65041s) stopped
T02 << 1463214289.32041097 Distribute overlap matrix (7317.07249s) stopped
T02 >> 1463214289.32413006 Blacs Orbital Layouts (55197.88386s) started
T02 >> 1463214289.33260012 General diagonalize (54904.74846s) started
T02 << 1463214343.46124792 General diagonalize (54958.87710s) stopped
T02 >> 1463214343.46129894 Redistribute coefs (4.87162s) started
T02 << 1463214343.46692300 Redistribute coefs (4.87724s) stopped
T02 >> 1463214343.46696997 Send coefs to domains (279.92994s) started
T02 << 1463214343.57776093 Send coefs to domains (280.04074s) stopped
T02 << 1463214343.57825494 Blacs Orbital Layouts (55252.13799s) stopped
T02 >> 1463214343.57829809 Calculate projections (2730.60168s) started
T02 << 1463214346.41604805 Calculate projections (2733.43943s) stopped
T02 << 1463214346.41644502 LCAO eigensolver (67489.24291s) stopped
T02 << 1463214347.36494493 SCF-cycle (126858.57216s) stopped
T02 >> 1463214352.06469297 Force calculation (16694.81446s) started
T02 >> 1463214352.06473088 LCAO forces (13432.90398s) started
T02 >> 1463214352.06507802 Initial (0.00433s) started
T02 << 1463214352.06508899 Initial (0.00434s) stopped
T02 >> 1463214352.07257104 Get density matrix (7143.88395s) started
T02 << 1463214361.27312803 Get density matrix (7153.08451s) stopped
T02 >> 1463214361.27319598 Potential (1849.27490s) started
T02 << 1463214370.99037600 Potential (1858.99208s) stopped
T02 >> 1463214370.99045110 Get density matrix (7153.08456s) started
T02 << 1463214398.90731406 Get density matrix (7181.00143s) stopped
T02 >> 1463214398.90739608 Prepare TCI loop (574.00635s) started
T02 >> 1463214398.90794992 Get neighbors (420.48809s) started
T02 << 1463214401.34816599 Get neighbors (422.92831s) stopped
T02 >> 1463214401.34846401 broadcast dH (153.29184s) started
T02 << 1463214402.46351194 broadcast dH (154.40689s) stopped
T02 << 1463214402.46356201 Prepare TCI loop (577.56252s) stopped
T02 >> 1463214402.46358204 Not so complicated loop (1238.67821s) started
T02 << 1463214409.23204899 Not so complicated loop (1245.44668s) stopped
T02 >> 1463214409.38599110 Complicated loop (2597.01959s) started
T02 << 1463214423.51213908 Complicated loop (2611.14574s) stopped
T02 >> 1463214423.52789497 Wait for sum (0.02103s) started
T02 << 1463214423.52798796 Wait for sum (0.02112s) stopped
T02 << 1463214423.52800298 LCAO forces (13504.36725s) stopped
T02 << 1463214440.04854608 Force calculation (16782.79832s) stopped
T02 >> 1463214440.06938004 Initialization (29867.30785s) started
T02 << 1463214440.06957603 Initialization (29867.30805s) stopped
T02 >> 1463214440.06984496 Initialization (29867.30806s) started
T02 << 1463214440.06998396 Initialization (29867.30820s) stopped
T02 >> 1463214440.07012200 Initialization (29867.30822s) started
T02 << 1463214440.07025790 Initialization (29867.30835s) stopped
T02 >> 1463214460.42268300 Initialization (29867.30838s) started
T02 >> 1463214460.55906892 Basic WFS set positions (30.76335s) started
T02 >> 1463214460.55909801 Redistribute (0.07336s) started
T02 << 1463214460.55923891 Redistribute (0.07350s) stopped
T02 << 1463214460.75879908 Basic WFS set positions (30.96308s) stopped
T02 >> 1463214460.75885510 Basis functions set positions (454.27275s) started
T02 << 1463214463.28639603 Basis functions set positions (456.80029s) stopped
T02 >> 1463214463.29124308 TCI: Calculate S, T, P (4301.78647s) started
T02 << 1463214488.82348394 TCI: Calculate S, T, P (4327.31871s) stopped
T02 >> 1463214488.82364988 blocked summation (9235.61297s) started
T02 << 1463214550.86543012 blocked summation (9297.65475s) stopped
T02 >> 1463214550.87526298 Scalapack redistribute (937.93527s) started
T02 << 1463214557.04324698 Scalapack redistribute (944.10325s) stopped
T02 >> 1463214557.04424000 blocked summation (9297.65479s) started
T02 << 1463214558.09521890 blocked summation (9298.70577s) stopped
T02 >> 1463214558.10582590 Scalapack redistribute (944.10333s) started
T02 << 1463214558.38792491 Scalapack redistribute (944.38543s) stopped
T02 >> 1463214558.39059806 Redistribute (0.30463s) started
T02 << 1463214558.39145803 Redistribute (0.30549s) stopped
T02 >> 1463214560.43341708 Redistribute (0.30551s) started
T02 << 1463214560.43423390 Redistribute (0.30633s) stopped
T02 >> 1463214560.44991899 LCAO WFS Initialize (14512.84054s) started
T02 >> 1463214560.45000196 Density initialize from wavefunctions (2775.92225s) started
T02 >> 1463214560.45469809 Calculate density matrix (1904.03292s) started
T02 << 1463214570.37758398 Calculate density matrix (1913.95580s) stopped
T02 >> 1463214570.37765193 Construct density (254.36395s) started
T02 << 1463214571.70662808 Construct density (255.69293s) stopped
T02 >> 1463214571.72061110 Symmetrize density (0.01550s) started
T02 << 1463214571.72068191 Symmetrize density (0.01557s) stopped
T02 << 1463214574.98820591 Density initialize from wavefunctions (2790.46045s) stopped
T02 >> 1463214574.98876500 Hamiltonian (11735.86695s) started
T02 >> 1463214574.98879695 vbar (4.66426s) started
T02 << 1463214575.01357794 vbar (4.68904s) stopped
T02 >> 1463214575.01369596 XC 3D grid (5334.50167s) started
T02 >> 1463214575.49234700 van der Waals (5161.64093s) started
T02 >> 1463214575.59826994 semilocal (1047.75900s) started
T02 << 1463214581.03825688 semilocal (1053.19898s) stopped
T02 >> 1463214581.10607505 redistribute (513.23014s) started
T02 << 1463214582.02098799 redistribute (514.14506s) stopped
T02 >> 1463214582.02103996 libvdwxc nonlocal (3566.73365s) started
T02 << 1463214600.55776811 libvdwxc nonlocal (3585.27038s) stopped
T02 >> 1463214600.55783892 redistribute (514.14510s) started
T02 << 1463214602.16496301 redistribute (515.75222s) stopped
T02 << 1463214602.16605806 van der Waals (5188.31464s) stopped
T02 << 1463214602.59020996 XC 3D grid (5362.07819s) stopped
T02 >> 1463214602.59028697 Poisson (1905.94395s) started
T02 << 1463214612.37199211 Poisson (1915.72565s) stopped
T02 >> 1463214612.37214804 Hartree integrate/restrict (73.84508s) started
T02 << 1463214612.41605210 Hartree integrate/restrict (73.88899s) stopped
T02 >> 1463214612.41612101 Hartree integrate/restrict (73.88903s) started
T02 << 1463214612.74339509 Hartree integrate/restrict (74.21630s) stopped
T02 >> 1463214612.74350405 Atomic (2298.94791s) started
T02 >> 1463214612.74873209 XC Correction (0.00764s) started
T02 << 1463214612.74875903 XC Correction (0.00766s) stopped
T02 << 1463214626.80054998 Atomic (2313.00495s) stopped
T02 >> 1463214626.80083299 Communicate (2117.86476s) started
T02 << 1463214642.69170499 Communicate (2133.75564s) stopped
T02 << 1463214642.69175100 Hamiltonian (11803.56993s) stopped
T02 << 1463214642.69176602 LCAO WFS Initialize (14595.08238s) stopped
T02 << 1463214642.70530295 Initialization (30049.59100s) stopped
T02 >> 1463214642.73584294 SCF-cycle (126858.57218s) started
T02 >> 1463214642.73591208 LCAO eigensolver (67489.24293s) started
T02 >> 1463214642.73592591 Potential matrix (1395.54217s) started
T02 << 1463214644.15572500 Potential matrix (1396.96196s) stopped
T02 >> 1463214644.15581298 DistributedAtomicCorrection (786.28220s) started
T02 << 1463214645.05609202 DistributedAtomicCorrection (787.18247s) stopped
T02 >> 1463214645.05628204 Distribute overlap matrix (7317.07251s) started
T02 >> 1463214645.05630994 blocked summation (6237.02764s) started
T02 << 1463214652.71333194 blocked summation (6244.68467s) stopped
T02 >> 1463214652.72363710 Scalapack redistribute (1070.65046s) started
T02 << 1463214653.01592708 Scalapack redistribute (1070.94275s) stopped
T02 << 1463214653.01603889 Distribute overlap matrix (7325.03226s) stopped
T02 >> 1463214653.01976109 Blacs Orbital Layouts (55252.13801s) started
T02 >> 1463214653.02748489 General diagonalize (54958.87714s) started
T02 << 1463214707.25340605 General diagonalize (55013.10307s) stopped
T02 >> 1463214707.25345898 Redistribute coefs (4.87728s) started
T02 << 1463214707.25866199 Redistribute coefs (4.88248s) stopped
T02 >> 1463214707.25871110 Send coefs to domains (280.04078s) started
T02 << 1463214707.62947392 Send coefs to domains (280.41155s) stopped
T02 << 1463214707.62973499 Blacs Orbital Layouts (55306.74798s) stopped
T02 >> 1463214707.62977409 Calculate projections (2733.43949s) started
T02 << 1463214710.47442007 Calculate projections (2736.28414s) stopped
T02 << 1463214710.47464609 LCAO eigensolver (67556.98167s) stopped
T02 >> 1463214711.40446711 Density (14882.10150s) started
T02 >> 1463214711.40448308 Pseudo density (12294.12596s) started
T02 >> 1463214711.40683889 Calculate density matrix (11234.67909s) started
T02 << 1463214725.89820504 Calculate density matrix (11249.17045s) stopped
T02 >> 1463214725.89825797 Construct density (1043.60931s) started
T02 << 1463214727.22561908 Construct density (1044.93667s) stopped
T02 >> 1463214727.24221992 Symmetrize density (0.06448s) started
T02 << 1463214727.24227691 Symmetrize density (0.06454s) stopped
T02 << 1463214727.24457502 Pseudo density (12309.96605s) stopped
T02 >> 1463214727.24463105 Atomic density matrices (2265.38731s) started
T02 << 1463214730.18303394 Atomic density matrices (2268.32571s) stopped
T02 >> 1463214730.18308496 Multipole moments (11.65204s) started
T02 << 1463214730.20142102 Multipole moments (11.67038s) stopped
T02 >> 1463214730.20144606 Normalize (5.00254s) started
T02 << 1463214730.20780206 Normalize (5.00889s) stopped
T02 >> 1463214730.20784092 Mix (305.86464s) started
T02 << 1463214730.62821794 Mix (306.28501s) stopped
T02 << 1463214730.62827110 Density (14901.32531s) stopped
T02 >> 1463214730.62829804 Hamiltonian (43317.43631s) started
T02 >> 1463214730.62831402 vbar (19.07795s) started
T02 << 1463214730.64687991 vbar (19.09651s) stopped
T02 >> 1463214730.64700603 XC 3D grid (21750.42005s) started
T02 >> 1463214731.09404492 van der Waals (21046.65547s) started
T02 >> 1463214731.20013499 semilocal (4230.14460s) started
T02 << 1463214736.61058092 semilocal (4235.55505s) stopped
T02 >> 1463214736.68130803 redistribute (2151.93882s) started
T02 << 1463214737.66899109 redistribute (2152.92650s) stopped
T02 >> 1463214737.66913009 libvdwxc nonlocal (14526.18408s) started
T02 << 1463214755.88525796 libvdwxc nonlocal (14544.40020s) stopped
T02 >> 1463214755.88533902 redistribute (2152.92654s) started
T02 << 1463214757.77203608 redistribute (2154.81324s) stopped
T02 << 1463214757.77321410 van der Waals (21073.33464s) stopped
T02 << 1463214758.20322704 XC 3D grid (21777.97627s) stopped
T02 >> 1463214758.20326900 Poisson (3765.40766s) started
T02 << 1463214762.62560391 Poisson (3769.83000s) stopped
T02 >> 1463214762.62569594 Hartree integrate/restrict (299.79557s) started
T02 << 1463214762.66131806 Hartree integrate/restrict (299.83120s) stopped
T02 >> 1463214762.66140294 Hartree integrate/restrict (299.83125s) started
T02 << 1463214763.04350305 Hartree integrate/restrict (300.21336s) stopped
T02 >> 1463214763.04358101 Atomic (9031.46227s) started
T02 >> 1463214763.04673290 XC Correction (0.02955s) started
T02 << 1463214763.04675198 XC Correction (0.02957s) stopped
T02 << 1463214777.10500002 Atomic (9045.52369s) stopped
T02 >> 1463214777.10514307 Communicate (8451.03307s) started
T02 << 1463214793.27082300 Communicate (8467.19875s) stopped
T02 << 1463214793.27085209 Hamiltonian (43380.07886s) stopped
T02 >> 1463214793.27087402 LCAO eigensolver (67556.98168s) started
T02 >> 1463214793.27088594 Potential matrix (1396.96202s) started
T02 << 1463214794.69379711 Potential matrix (1398.38493s) stopped
T02 >> 1463214794.69386697 DistributedAtomicCorrection (787.18255s) started
T02 << 1463214795.56304097 DistributedAtomicCorrection (788.05172s) stopped
T02 >> 1463214795.56315804 Distribute overlap matrix (7325.03228s) started
T02 >> 1463214795.56318212 blocked summation (6244.68471s) started
T02 << 1463214803.24219203 blocked summation (6252.36372s) stopped
T02 >> 1463214803.25127196 Scalapack redistribute (1070.94281s) started
T02 << 1463214803.55155706 Scalapack redistribute (1071.24309s) stopped
T02 << 1463214803.55163908 Distribute overlap matrix (7333.02076s) stopped
T02 >> 1463214803.55605197 Blacs Orbital Layouts (55306.74800s) started
T02 >> 1463214803.56396198 General diagonalize (55013.10311s) started
T02 << 1463214859.25076294 General diagonalize (55068.78991s) stopped
T02 >> 1463214859.25080609 Redistribute coefs (4.88252s) started
T02 << 1463214859.25554800 Redistribute coefs (4.88726s) stopped
T02 >> 1463214859.25558710 Send coefs to domains (280.41159s) started
T02 << 1463214859.37889695 Send coefs to domains (280.53490s) stopped
T02 << 1463214859.37912989 Blacs Orbital Layouts (55362.57108s) stopped
T02 >> 1463214859.37916994 Calculate projections (2736.28419s) started
T02 << 1463214862.22485590 Calculate projections (2739.12988s) stopped
T02 << 1463214862.22503209 LCAO eigensolver (67625.93584s) stopped
T02 >> 1463214863.19367695 Density (14901.32532s) started
T02 >> 1463214863.19369292 Pseudo density (12309.96610s) started
T02 >> 1463214863.19669604 Calculate density matrix (11249.17049s) started
T02 << 1463214877.75151110 Calculate density matrix (11263.72530s) stopped
T02 >> 1463214877.75156593 Construct density (1044.93672s) started
T02 << 1463214879.07315302 Construct density (1046.25831s) stopped
T02 >> 1463214879.09034705 Symmetrize density (0.06456s) started
T02 << 1463214879.09039998 Symmetrize density (0.06461s) stopped
T02 << 1463214879.09266996 Pseudo density (12325.86508s) stopped
T02 >> 1463214879.09272408 Atomic density matrices (2268.32574s) started
T02 << 1463214881.99107504 Atomic density matrices (2271.22409s) stopped
T02 >> 1463214881.99112606 Multipole moments (11.67040s) started
T02 << 1463214882.00952196 Multipole moments (11.68879s) stopped
T02 >> 1463214882.00954604 Normalize (5.00892s) started
T02 << 1463214882.01694489 Normalize (5.01632s) stopped
T02 >> 1463214882.01698494 Mix (306.28506s) started
T02 << 1463214882.44546890 Mix (306.71355s) stopped
T02 << 1463214882.44552302 Density (14920.57716s) stopped
T02 >> 1463214882.44554996 Hamiltonian (43380.07888s) started
T02 >> 1463214882.44556499 vbar (19.09658s) started
T02 << 1463214882.47382593 vbar (19.12485s) stopped
T02 >> 1463214882.47389889 XC 3D grid (21777.97630s) started
T02 >> 1463214882.91128898 van der Waals (21073.33469s) started
T02 >> 1463214883.01752806 semilocal (4235.55515s) started
T02 << 1463214888.38220596 semilocal (4240.91983s) stopped
T02 >> 1463214888.45168090 redistribute (2154.81330s) started
T02 << 1463214889.44917607 redistribute (2155.81079s) stopped
T02 >> 1463214889.44931006 libvdwxc nonlocal (14544.40026s) started
T02 << 1463214907.70930791 libvdwxc nonlocal (14562.66026s) stopped
T02 >> 1463214907.70937705 redistribute (2155.81083s) started
T02 << 1463214909.68061709 redistribute (2157.78207s) stopped
T02 << 1463214909.68213892 van der Waals (21100.10554s) stopped
T02 << 1463214910.10981202 XC 3D grid (21805.61221s) stopped
T02 >> 1463214910.10985208 Poisson (3769.83006s) started
T02 << 1463214914.51328897 Poisson (3774.23350s) stopped
T02 >> 1463214914.51339102 Hartree integrate/restrict (300.21339s) started
T02 << 1463214914.54894400 Hartree integrate/restrict (300.24894s) stopped
T02 >> 1463214914.54904604 Hartree integrate/restrict (300.24901s) started
T02 << 1463214914.88499403 Hartree integrate/restrict (300.58496s) stopped
T02 >> 1463214914.88507891 Atomic (9045.52371s) started
T02 >> 1463214914.88871002 XC Correction (0.02958s) started
T02 << 1463214914.88874197 XC Correction (0.02961s) stopped
T02 << 1463214928.97336698 Atomic (9059.61200s) stopped
T02 >> 1463214928.97350097 Communicate (8467.19877s) started
T02 << 1463214945.06129003 Communicate (8483.28656s) stopped
T02 << 1463214945.06132698 Hamiltonian (43442.69465s) stopped
T02 >> 1463214945.06135201 LCAO eigensolver (67625.93586s) started
T02 >> 1463214945.06136394 Potential matrix (1398.38497s) started
T02 << 1463214946.49262404 Potential matrix (1399.81623s) stopped
T02 >> 1463214946.49269605 DistributedAtomicCorrection (788.05176s) started
T02 << 1463214947.36317897 DistributedAtomicCorrection (788.92224s) stopped
T02 >> 1463214947.36329389 Distribute overlap matrix (7333.02077s) started
T02 >> 1463214947.36331797 blocked summation (6252.36375s) started
T02 << 1463214955.02414107 blocked summation (6260.02457s) stopped
T02 >> 1463214955.03314710 Scalapack redistribute (1071.24313s) started
T02 << 1463214955.32336092 Scalapack redistribute (1071.53334s) stopped
T02 << 1463214955.32344794 Distribute overlap matrix (7340.98092s) stopped
T02 >> 1463214955.32778502 Blacs Orbital Layouts (55362.57110s) started
T02 >> 1463214955.33548689 General diagonalize (55068.78994s) started
T02 << 1463215012.88226295 General diagonalize (55126.33672s) stopped
T02 >> 1463215012.88230610 Redistribute coefs (4.88729s) started
T02 << 1463215012.88718104 Redistribute coefs (4.89217s) stopped
T02 >> 1463215012.88721991 Send coefs to domains (280.53493s) started
T02 << 1463215013.01559591 Send coefs to domains (280.66331s) stopped
T02 << 1463215013.01590896 Blacs Orbital Layouts (55420.25922s) stopped
T02 >> 1463215013.01595092 Calculate projections (2739.12992s) started
T02 << 1463215015.86079192 Calculate projections (2741.97477s) stopped
T02 << 1463215015.86097503 LCAO eigensolver (67696.73548s) stopped
T02 >> 1463215016.82911611 Density (14920.57718s) started
T02 >> 1463215016.82913208 Pseudo density (12325.86512s) started
T02 >> 1463215016.83218193 Calculate density matrix (11263.72534s) started
T02 << 1463215031.52067089 Calculate density matrix (11278.41383s) stopped
T02 >> 1463215031.52077603 Construct density (1046.25835s) started
T02 << 1463215032.84345198 Construct density (1047.58102s) stopped
T02 >> 1463215032.86070895 Symmetrize density (0.06463s) started
T02 << 1463215032.86076403 Symmetrize density (0.06468s) stopped
T02 << 1463215032.86301208 Pseudo density (12341.89900s) stopped
T02 >> 1463215032.86306500 Atomic density matrices (2271.22412s) started
T02 << 1463215035.79845500 Atomic density matrices (2274.15951s) stopped
T02 >> 1463215035.79850698 Multipole moments (11.68881s) started
T02 << 1463215035.81713104 Multipole moments (11.70743s) stopped
T02 >> 1463215035.81715488 Normalize (5.01635s) started
T02 << 1463215035.82452989 Normalize (5.02372s) stopped
T02 >> 1463215035.82456899 Mix (306.71360s) started
T02 << 1463215036.24135208 Mix (307.13038s) stopped
T02 << 1463215036.24141502 Density (14939.98948s) stopped
T02 >> 1463215036.24144506 Hamiltonian (43442.69467s) started
T02 >> 1463215036.24146008 vbar (19.12488s) started
T02 << 1463215036.26698303 vbar (19.15041s) stopped
T02 >> 1463215036.26718497 XC 3D grid (21805.61225s) started
T02 >> 1463215036.72735596 van der Waals (21100.10560s) started
T02 >> 1463215036.83165693 semilocal (4240.91991s) started
T02 << 1463215042.30960298 semilocal (4246.39786s) stopped
T02 >> 1463215042.37802100 redistribute (2157.78214s) started
T02 << 1463215043.26911402 redistribute (2158.67323s) stopped
T02 >> 1463215043.26930809 libvdwxc nonlocal (14562.66031s) started
T02 << 1463215061.70838690 libvdwxc nonlocal (14581.09939s) stopped
T02 >> 1463215061.70845890 redistribute (2158.67327s) started
T02 << 1463215063.29349899 redistribute (2160.25831s) stopped
T02 << 1463215063.29484200 van der Waals (21126.67309s) stopped
T02 << 1463215063.71811295 XC 3D grid (21833.06317s) stopped
T02 >> 1463215063.71817303 Poisson (3774.23358s) started
T02 << 1463215068.08946609 Poisson (3778.60487s) stopped
T02 >> 1463215068.08961797 Hartree integrate/restrict (300.58500s) started
T02 << 1463215068.12873197 Hartree integrate/restrict (300.62411s) stopped
T02 >> 1463215068.12883496 Hartree integrate/restrict (300.62418s) started
T02 << 1463215068.46791196 Hartree integrate/restrict (300.96326s) stopped
T02 >> 1463215068.46800208 Atomic (9059.61202s) started
T02 >> 1463215068.47195792 XC Correction (0.02963s) started
T02 << 1463215068.47199106 XC Correction (0.02966s) stopped
T02 << 1463215082.50715590 Atomic (9073.65118s) stopped
T02 >> 1463215082.50731897 Communicate (8483.28659s) started
T02 << 1463215098.30906606 Communicate (8499.08833s) stopped
T02 << 1463215098.30909395 Hamiltonian (43504.76232s) stopped
T02 >> 1463215098.30911708 LCAO eigensolver (67696.73550s) started
T02 >> 1463215098.30912995 Potential matrix (1399.81627s) started
T02 << 1463215099.73329806 Potential matrix (1401.24044s) stopped
T02 >> 1463215099.73338604 DistributedAtomicCorrection (788.92228s) started
T02 << 1463215100.61032510 DistributedAtomicCorrection (789.79922s) stopped
T02 >> 1463215100.61047196 Distribute overlap matrix (7340.98094s) started
T02 >> 1463215100.61049795 blocked summation (6260.02460s) started
T02 << 1463215108.33814597 blocked summation (6267.75225s) stopped
T02 >> 1463215108.34728408 Scalapack redistribute (1071.53339s) started
T02 << 1463215108.64080191 Scalapack redistribute (1071.82691s) stopped
T02 << 1463215108.64091611 Distribute overlap matrix (7349.01138s) stopped
T02 >> 1463215108.64511895 Blacs Orbital Layouts (55420.25924s) started
T02 >> 1463215108.65299892 General diagonalize (55126.33676s) started
T02 << 1463215165.39856291 General diagonalize (55183.08232s) stopped
T02 >> 1463215165.39860606 Redistribute coefs (4.89219s) started
T02 << 1463215165.40356898 Redistribute coefs (4.89716s) stopped
T02 >> 1463215165.40361309 Send coefs to domains (280.66338s) started
T02 << 1463215165.54122710 Send coefs to domains (280.80100s) stopped
T02 << 1463215165.54149389 Blacs Orbital Layouts (55477.15562s) stopped
T02 >> 1463215165.54153299 Calculate projections (2741.97481s) started
T02 << 1463215168.38726711 Calculate projections (2744.82055s) stopped
T02 << 1463215168.38764405 LCAO eigensolver (67766.81403s) stopped
T02 << 1463215169.33146000 SCF-cycle (127385.16780s) stopped
T02 >> 1463215174.09013009 Force calculation (16782.79835s) started
T02 >> 1463215174.09016299 LCAO forces (13504.36726s) started
T02 >> 1463215174.09049702 Initial (0.00435s) started
T02 << 1463215174.09050798 Initial (0.00436s) stopped
T02 >> 1463215174.09835792 Get density matrix (7181.00147s) started
T02 << 1463215183.30728698 Get density matrix (7190.21040s) stopped
T02 >> 1463215183.30733109 Potential (1858.99214s) started
T02 << 1463215192.99303102 Potential (1868.67784s) stopped
T02 >> 1463215192.99309611 Get density matrix (7190.21044s) started
T02 << 1463215220.96064091 Get density matrix (7218.17798s) stopped
T02 >> 1463215220.96070409 Prepare TCI loop (577.56253s) started
T02 >> 1463215220.96119595 Get neighbors (422.92836s) started
T02 << 1463215223.08309293 Get neighbors (425.05026s) stopped
T02 >> 1463215223.08354092 broadcast dH (154.40692s) started
T02 << 1463215224.64266109 broadcast dH (155.96604s) stopped
T02 << 1463215224.64270306 Prepare TCI loop (581.24453s) stopped
T02 >> 1463215224.64272189 Not so complicated loop (1245.44672s) started
T02 << 1463215231.06856489 Not so complicated loop (1251.87257s) stopped
T02 >> 1463215231.19462895 Complicated loop (2611.14578s) started
T02 << 1463215244.71772408 Complicated loop (2624.66888s) stopped
T02 >> 1463215244.73358989 Wait for sum (0.02114s) started
T02 << 1463215244.73369002 Wait for sum (0.02124s) stopped
T02 << 1463215244.73370504 LCAO forces (13575.01080s) stopped
T02 << 1463215262.06500196 Force calculation (16870.77322s) stopped
T02 >> 1463215262.08394098 Initialization (30049.59102s) started
T02 << 1463215262.08412409 Initialization (30049.59120s) stopped
T02 >> 1463215262.08437109 Initialization (30049.59122s) started
T02 << 1463215262.08450794 Initialization (30049.59135s) stopped
T02 >> 1463215262.08467102 Initialization (30049.59139s) started
T02 << 1463215262.08480597 Initialization (30049.59153s) stopped
T02 >> 1463215282.42177606 Initialization (30049.59154s) started
T02 >> 1463215282.52282310 Basic WFS set positions (30.96311s) started
T02 >> 1463215282.52284694 Redistribute (0.07351s) started
T02 << 1463215282.52298403 Redistribute (0.07365s) stopped
T02 << 1463215282.72370696 Basic WFS set positions (31.16399s) stopped
T02 >> 1463215282.72376895 Basis functions set positions (456.80032s) started
T02 << 1463215285.20428395 Basis functions set positions (459.28084s) stopped
T02 >> 1463215285.20916295 TCI: Calculate S, T, P (4327.31875s) started
T02 << 1463215309.82626009 TCI: Calculate S, T, P (4351.93584s) stopped
T02 >> 1463215309.82638192 blocked summation (9298.70581s) started
T02 << 1463215371.23391294 blocked summation (9360.11334s) stopped
T02 >> 1463215371.24332094 Scalapack redistribute (944.38547s) started
T02 << 1463215374.56784201 Scalapack redistribute (947.70999s) stopped
T02 >> 1463215374.56890607 blocked summation (9360.11337s) started
T02 << 1463215375.59123206 blocked summation (9361.13570s) stopped
T02 >> 1463215375.60062909 Scalapack redistribute (947.71005s) started
T02 << 1463215375.89010406 Scalapack redistribute (947.99953s) stopped
T02 >> 1463215375.89259911 Redistribute (0.30635s) started
T02 << 1463215375.89341593 Redistribute (0.30716s) stopped
T02 >> 1463215377.91536307 Redistribute (0.30718s) started
T02 << 1463215377.91606402 Redistribute (0.30788s) stopped
T02 >> 1463215377.92911911 LCAO WFS Initialize (14595.08240s) started
T02 >> 1463215377.92919207 Density initialize from wavefunctions (2790.46053s) started
T02 >> 1463215377.93634701 Calculate density matrix (1913.95585s) started
T02 << 1463215387.88829994 Calculate density matrix (1923.90780s) stopped
T02 >> 1463215387.88836193 Construct density (255.69299s) started
T02 << 1463215389.21792412 Construct density (257.02255s) stopped
T02 >> 1463215389.23365307 Symmetrize density (0.01558s) started
T02 << 1463215389.23370910 Symmetrize density (0.01564s) stopped
T02 << 1463215392.44176793 Density initialize from wavefunctions (2804.97310s) stopped
T02 >> 1463215392.44215107 Hamiltonian (11803.56995s) started
T02 >> 1463215392.44216895 vbar (4.68910s) started
T02 << 1463215392.46429491 vbar (4.71123s) stopped
T02 >> 1463215392.46437597 XC 3D grid (5362.07825s) started
T02 >> 1463215392.94664598 van der Waals (5188.31469s) started
T02 >> 1463215393.04892707 semilocal (1053.19906s) started
T02 << 1463215398.50383210 semilocal (1058.65397s) stopped
T02 >> 1463215398.57088590 redistribute (515.75229s) started
T02 << 1463215399.56052208 redistribute (516.74192s) stopped
T02 >> 1463215399.56056499 libvdwxc nonlocal (3585.27043s) started
T02 << 1463215417.68264198 libvdwxc nonlocal (3603.39251s) stopped
T02 >> 1463215417.68268895 redistribute (516.74196s) started
T02 << 1463215419.61176395 redistribute (518.67103s) stopped
T02 << 1463215419.61288404 van der Waals (5214.98093s) stopped
T02 << 1463215420.04177499 XC 3D grid (5389.65565s) stopped
T02 >> 1463215420.04183197 Poisson (1915.72578s) started
T02 << 1463215429.52862501 Poisson (1925.21257s) stopped
T02 >> 1463215429.52873707 Hartree integrate/restrict (74.21635s) started
T02 << 1463215429.56592107 Hartree integrate/restrict (74.25354s) stopped
T02 >> 1463215429.56598210 Hartree integrate/restrict (74.25358s) started
T02 << 1463215429.90456200 Hartree integrate/restrict (74.59216s) stopped
T02 >> 1463215429.90465212 Atomic (2313.00499s) started
T02 >> 1463215429.90868092 XC Correction (0.00768s) started
T02 << 1463215429.90869999 XC Correction (0.00770s) stopped
T02 << 1463215444.48726892 Atomic (2327.58760s) stopped
T02 >> 1463215444.48746490 Communicate (2133.75567s) started
T02 << 1463215459.40764594 Communicate (2148.67585s) stopped
T02 << 1463215459.40768194 Hamiltonian (11870.53548s) stopped
T02 << 1463215459.40769601 LCAO WFS Initialize (14676.56098s) stopped
T02 << 1463215459.42025089 Initialization (30226.59002s) stopped
T02 >> 1463215459.44794106 SCF-cycle (127385.16782s) started
T02 >> 1463215459.44800091 LCAO eigensolver (67766.81404s) started
T02 >> 1463215459.44801497 Potential matrix (1401.24048s) started
T02 << 1463215460.88165212 Potential matrix (1402.67412s) stopped
T02 >> 1463215460.88172197 DistributedAtomicCorrection (789.79926s) started
T02 << 1463215461.73888707 DistributedAtomicCorrection (790.65642s) stopped
T02 >> 1463215461.73899889 Distribute overlap matrix (7349.01139s) started
T02 >> 1463215461.73902297 blocked summation (6267.75229s) started
T02 << 1463215469.48947692 blocked summation (6275.50274s) stopped
T02 >> 1463215469.49867606 Scalapack redistribute (1071.82697s) started
T02 << 1463215469.79216504 Scalapack redistribute (1072.12046s) stopped
T02 << 1463215469.79225802 Distribute overlap matrix (7357.06465s) stopped
T02 >> 1463215469.79630804 Blacs Orbital Layouts (55477.15564s) started
T02 >> 1463215469.80476499 General diagonalize (55183.08236s) started
T02 << 1463215526.32835293 General diagonalize (55239.60595s) stopped
T02 >> 1463215526.32839489 Redistribute coefs (4.89719s) started
T02 << 1463215526.33273292 Redistribute coefs (4.90153s) stopped
T02 >> 1463215526.33279490 Send coefs to domains (280.80103s) started
T02 << 1463215526.76950788 Send coefs to domains (281.23774s) stopped
T02 << 1463215526.76991892 Blacs Orbital Layouts (55534.12925s) stopped
T02 >> 1463215526.76994801 Calculate projections (2744.82059s) started
T02 << 1463215529.59897709 Calculate projections (2747.64962s) stopped
T02 << 1463215529.59932303 LCAO eigensolver (67836.96537s) stopped
T02 >> 1463215530.55175996 Density (14939.98949s) started
T02 >> 1463215530.55177498 Pseudo density (12341.89904s) started
T02 >> 1463215530.55351806 Calculate density matrix (11278.41391s) started
T02 << 1463215545.04726791 Calculate density matrix (11292.90766s) stopped
T02 >> 1463215545.04731798 Construct density (1047.58108s) started
T02 << 1463215546.37329888 Construct density (1048.90706s) stopped
T02 >> 1463215546.38736296 Symmetrize density (0.06470s) started
T02 << 1463215546.38741899 Symmetrize density (0.06475s) stopped
T02 << 1463215546.38928103 Pseudo density (12357.73655s) stopped
T02 >> 1463215546.38933992 Atomic density matrices (2274.15953s) started
T02 << 1463215549.31594610 Atomic density matrices (2277.08614s) stopped
T02 >> 1463215549.31599998 Multipole moments (11.70745s) started
T02 << 1463215549.33461308 Multipole moments (11.72606s) stopped
T02 >> 1463215549.33463693 Normalize (5.02375s) started
T02 << 1463215549.34053111 Normalize (5.02965s) stopped
T02 >> 1463215549.34057808 Mix (307.13044s) started
T02 << 1463215549.67712307 Mix (307.46699s) stopped
T02 << 1463215549.67717099 Density (14959.11490s) stopped
T02 >> 1463215549.67719793 Hamiltonian (43504.76233s) started
T02 >> 1463215549.67721200 vbar (19.15052s) started
T02 << 1463215549.69320512 vbar (19.16651s) stopped
T02 >> 1463215549.69329596 XC 3D grid (21833.06322s) started
T02 >> 1463215550.17810988 van der Waals (21126.67315s) started
T02 >> 1463215550.27942204 semilocal (4246.39795s) started
T02 << 1463215555.59702206 semilocal (4251.71555s) stopped
T02 >> 1463215555.66736698 redistribute (2160.25837s) started
T02 << 1463215556.77782702 redistribute (2161.36883s) stopped
T02 >> 1463215556.77796102 libvdwxc nonlocal (14581.09944s) started
T02 << 1463215575.16436100 libvdwxc nonlocal (14599.48584s) stopped
T02 >> 1463215575.16443396 redistribute (2161.36887s) started
T02 << 1463215576.99385905 redistribute (2163.19829s) stopped
T02 << 1463215576.99492502 van der Waals (21153.48996s) stopped
T02 << 1463215577.42415500 XC 3D grid (21860.79408s) stopped
T02 >> 1463215577.42419910 Poisson (3778.60499s) started
T02 << 1463215581.89104009 Poisson (3783.07183s) stopped
T02 >> 1463215581.89111996 Hartree integrate/restrict (300.96330s) started
T02 << 1463215581.93526411 Hartree integrate/restrict (301.00744s) stopped
T02 >> 1463215581.93532109 Hartree integrate/restrict (301.00748s) started
T02 << 1463215582.28657293 Hartree integrate/restrict (301.35873s) stopped
T02 >> 1463215582.28665996 Atomic (9073.65120s) started
T02 >> 1463215582.29070902 XC Correction (0.02968s) started
T02 << 1463215582.29074192 XC Correction (0.02971s) stopped
T02 << 1463215596.82213497 Atomic (9088.18668s) stopped
T02 >> 1463215596.82230902 Communicate (8499.08835s) started
T02 << 1463215612.02018094 Communicate (8514.28622s) stopped
T02 << 1463215612.02022600 Hamiltonian (43567.10536s) stopped
T02 >> 1463215612.02025390 LCAO eigensolver (67836.96538s) started
T02 >> 1463215612.02026796 Potential matrix (1402.67416s) started
T02 << 1463215613.45157003 Potential matrix (1404.10546s) stopped
T02 >> 1463215613.45167303 DistributedAtomicCorrection (790.65646s) started
T02 << 1463215614.31968307 DistributedAtomicCorrection (791.52447s) stopped
T02 >> 1463215614.31983495 Distribute overlap matrix (7357.06467s) started
T02 >> 1463215614.31986189 blocked summation (6275.50277s) started
T02 << 1463215621.90699697 blocked summation (6283.08991s) stopped
T02 >> 1463215621.91660690 Scalapack redistribute (1072.12051s) started
T02 << 1463215622.22325301 Scalapack redistribute (1072.42716s) stopped
T02 << 1463215622.22333598 Distribute overlap matrix (7364.96817s) stopped
T02 >> 1463215622.22793388 Blacs Orbital Layouts (55534.12927s) started
T02 >> 1463215622.23646593 General diagonalize (55239.60598s) started
T02 << 1463215679.08330393 General diagonalize (55296.45282s) stopped
T02 >> 1463215679.08335710 Redistribute coefs (4.90158s) started
T02 << 1463215679.08869195 Redistribute coefs (4.90691s) stopped
T02 >> 1463215679.08875704 Send coefs to domains (281.23778s) started
T02 << 1463215679.43941307 Send coefs to domains (281.58844s) stopped
T02 << 1463215679.43982196 Blacs Orbital Layouts (55591.34116s) stopped
T02 >> 1463215679.43986893 Calculate projections (2747.64967s) started
T02 << 1463215682.27533102 Calculate projections (2750.48514s) stopped
T02 << 1463215682.27553797 LCAO eigensolver (67907.22067s) stopped
T02 >> 1463215683.25545192 Density (14959.11491s) started
T02 >> 1463215683.25546908 Pseudo density (12357.73660s) started
T02 >> 1463215683.25768399 Calculate density matrix (11292.90769s) started
T02 << 1463215697.67537308 Calculate density matrix (11307.32538s) stopped
T02 >> 1463215697.67544198 Construct density (1048.90711s) started
T02 << 1463215699.00754905 Construct density (1050.23921s) stopped
T02 >> 1463215699.02406311 Symmetrize density (0.06477s) started
T02 << 1463215699.02413106 Symmetrize density (0.06484s) stopped
T02 << 1463215699.02642989 Pseudo density (12373.50756s) stopped
T02 >> 1463215699.02649593 Atomic density matrices (2277.08616s) started
T02 << 1463215701.98088598 Atomic density matrices (2280.04055s) stopped
T02 >> 1463215701.98094511 Multipole moments (11.72608s) started
T02 << 1463215701.99946308 Multipole moments (11.74460s) stopped
T02 >> 1463215701.99948907 Normalize (5.02968s) started
T02 << 1463215702.00597692 Normalize (5.03617s) stopped
T02 >> 1463215702.00602603 Mix (307.46704s) started
T02 << 1463215702.38239098 Mix (307.84340s) stopped
T02 << 1463215702.38246393 Density (14978.24192s) stopped
T02 >> 1463215702.38249493 Hamiltonian (43567.10537s) started
T02 >> 1463215702.38251090 vbar (19.16657s) started
T02 << 1463215702.40393710 vbar (19.18799s) stopped
T02 >> 1463215702.40405393 XC 3D grid (21860.79411s) started
T02 >> 1463215702.89551806 van der Waals (21153.48999s) started
T02 >> 1463215702.99349499 semilocal (4251.71562s) started
T02 << 1463215708.46222997 semilocal (4257.18435s) stopped
T02 >> 1463215708.53299999 redistribute (2163.19833s) started
T02 << 1463215709.45665789 redistribute (2164.12199s) stopped
T02 >> 1463215709.45679307 libvdwxc nonlocal (14599.48589s) started
T02 << 1463215727.65343904 libvdwxc nonlocal (14617.68253s) stopped
T02 >> 1463215727.65349102 redistribute (2164.12202s) started
T02 << 1463215729.41772509 redistribute (2165.88626s) stopped
T02 << 1463215729.41907001 van der Waals (21180.01354s) stopped
T02 << 1463215729.85655403 XC 3D grid (21888.24661s) stopped
T02 >> 1463215729.85659599 Poisson (3783.07189s) started
T02 << 1463215734.23358011 Poisson (3787.44887s) stopped
T02 >> 1463215734.23367500 Hartree integrate/restrict (301.35877s) started
T02 << 1463215734.27011490 Hartree integrate/restrict (301.39521s) stopped
T02 >> 1463215734.27026105 Hartree integrate/restrict (301.39531s) started
T02 << 1463215734.59728408 Hartree integrate/restrict (301.72233s) stopped
T02 >> 1463215734.59739590 Atomic (9088.18671s) started
T02 >> 1463215734.60048699 XC Correction (0.02972s) started
T02 << 1463215734.60050893 XC Correction (0.02975s) stopped
T02 << 1463215749.14679694 Atomic (9102.73611s) stopped
T02 >> 1463215749.14692903 Communicate (8514.28625s) started
T02 << 1463215764.13345194 Communicate (8529.27278s) stopped
T02 << 1463215764.13347793 Hamiltonian (43628.85635s) stopped
T02 >> 1463215764.13349891 LCAO eigensolver (67907.22069s) started
T02 >> 1463215764.13351107 Potential matrix (1404.10552s) started
T02 << 1463215765.57225490 Potential matrix (1405.54427s) stopped
T02 >> 1463215765.57232404 DistributedAtomicCorrection (791.52451s) started
T02 << 1463215766.41898108 DistributedAtomicCorrection (792.37117s) stopped
T02 >> 1463215766.41909289 Distribute overlap matrix (7364.96818s) started
T02 >> 1463215766.41911602 blocked summation (6283.08995s) started
T02 << 1463215774.09668994 blocked summation (6290.76752s) stopped
T02 >> 1463215774.10611796 Scalapack redistribute (1072.42720s) started
T02 << 1463215774.39566994 Scalapack redistribute (1072.71675s) stopped
T02 << 1463215774.39576697 Distribute overlap matrix (7372.94485s) stopped
T02 >> 1463215774.40021300 Blacs Orbital Layouts (55591.34118s) started
T02 >> 1463215774.40874600 General diagonalize (55296.45286s) started
T02 << 1463215833.09214211 General diagonalize (55355.13626s) stopped
T02 >> 1463215833.09218693 Redistribute coefs (4.90696s) started
T02 << 1463215833.09696698 Redistribute coefs (4.91174s) stopped
T02 >> 1463215833.09700608 Send coefs to domains (281.58848s) started
T02 << 1463215833.21148705 Send coefs to domains (281.70297s) stopped
T02 << 1463215833.21194792 Blacs Orbital Layouts (55650.15291s) stopped
T02 >> 1463215833.21198392 Calculate projections (2750.48520s) started
T02 << 1463215836.04651594 Calculate projections (2753.31973s) stopped
T02 << 1463215836.04670906 LCAO eigensolver (67979.13390s) stopped
T02 >> 1463215837.03272796 Density (14978.24194s) started
T02 >> 1463215837.03274298 Pseudo density (12373.50761s) started
T02 >> 1463215837.03486705 Calculate density matrix (11307.32543s) started
T02 << 1463215851.52600098 Calculate density matrix (11321.81656s) stopped
T02 >> 1463215851.52609611 Construct density (1050.23927s) started
T02 << 1463215852.84519196 Construct density (1051.55837s) stopped
T02 >> 1463215852.85897899 Symmetrize density (0.06486s) started
T02 << 1463215852.85903502 Symmetrize density (0.06491s) stopped
T02 << 1463215852.86095810 Pseudo density (12389.33582s) stopped
T02 >> 1463215852.86101198 Atomic density matrices (2280.04058s) started
T02 << 1463215855.86117196 Atomic density matrices (2283.04074s) stopped
T02 >> 1463215855.86122608 Multipole moments (11.74462s) started
T02 << 1463215855.87997699 Multipole moments (11.76337s) stopped
T02 >> 1463215855.88000202 Normalize (5.03620s) started
T02 << 1463215855.88615704 Normalize (5.04236s) stopped
T02 >> 1463215855.88625503 Mix (307.84347s) started
T02 << 1463215856.27704501 Mix (308.23426s) stopped
T02 << 1463215856.27711797 Density (14997.48633s) stopped
T02 >> 1463215856.27714705 Hamiltonian (43628.85637s) started
T02 >> 1463215856.27716208 vbar (19.18806s) started
T02 << 1463215856.29814291 vbar (19.20904s) stopped
T02 >> 1463215856.29822493 XC 3D grid (21888.24664s) started
T02 >> 1463215856.79005599 van der Waals (21180.01359s) started
T02 >> 1463215856.88925290 semilocal (4257.18443s) started
T02 << 1463215862.35647798 semilocal (4262.65166s) stopped
T02 >> 1463215862.42784810 redistribute (2165.88631s) started
T02 << 1463215863.33289695 redistribute (2166.79136s) stopped
T02 >> 1463215863.33304000 libvdwxc nonlocal (14617.68257s) started
T02 << 1463215882.00214005 libvdwxc nonlocal (14636.3516