askhl@jormungandr:~/src/gpaw/gpaw/test$ mpirun -np 4 gpaw-python test.py python 2.7.9 GCC 4.9.2 64bit ELF on Linux x86_64 debian 8.3 Running tests in /tmp/gpaw-test-5ns3af Jobs: 1, Cores: 4, debug-mode: False ============================================================================= gemm_complex.py 0.012 OK ase3k_version.py 0.008 OK kpt.py 0.012 OK mpicomm.py 0.008 OK numpy_core_multiarray_dot.py 0.008 OK fileio/hdf5_noncontiguous.py 0.001 SKIPPED cg2.py 0.009 OK laplace.py 0.008 OK lapack.py 0.009 OK eigh.py 0.009 OK parallel/submatrix_redist.py 0.009 OK second_derivative.py 0.014 OK parallel/parallel_eigh.py 0.008 OK gp2.py 0.010 OK blas.py 0.009 OK Gauss.py 0.013 OK nabla.py 0.129 OK dot.py 0.010 OK mmm.py 0.010 OK lxc_fxc.py 0.010 OK pbe_pw91.py 0.009 OK gradient.py 0.011 OK erf.py 0.008 OK lf.py 0.012 OK fsbt.py 0.012 OK parallel/compare.py 0.011 OK integral4.py 0.033 OK zher.py 0.027 OK gd.py 0.010 OK pw/interpol.py 0.009 OK screened_poisson.py 0.150 OK xc.py 0.026 OK XC2.py 0.039 OK yukawa_radial.py 0.007 OK dump_chi0.py 0.019 OK vdw/potential.py 0.011 OK lebedev.py 0.014 OK fileio/hdf5_simple.py 0.001 SKIPPED occupations.py 0.029 OK derivatives.py 0.011 OK parallel/realspace_blacs.py 0.060 OK pw/reallfc.py 0.149 OK parallel/pblas.py 0.066 OK non_periodic.py 0.008 OK spectrum.py 0.030 OK pw/lfc.py 0.108 OK gauss_func.py 0.237 OK multipoletest.py 0.086 OK noncollinear/xcgrid3d.py 0.075 OK cluster.py 0.037 FAILED! (rank 0,3) ############################################################################# RANK 0,3: Traceback (most recent call last): File "/home/askhl/src/gpaw/gpaw/test/__init__.py", line 577, in run_one exec(compile(open(filename).read(), filename, 'exec'), loc) File "/home/askhl/src/gpaw/gpaw/test/cluster.py", line 96, in CO = Cluster(filename=fxyz) File "/home/askhl/src/gpaw/gpaw/cluster.py", line 31, in __init__ self.read(filename, kwargs.get('filetype')) File "/home/askhl/src/gpaw/gpaw/cluster.py", line 156, in read self.__init__(read(filename, format=format)) File "/home/askhl/src/ase/ase/io/formats.py", line 291, in read return next(_iread(filename, slice(index, None), format, **kwargs)) File "/home/askhl/src/ase/ase/io/formats.py", line 362, in _iread for dct in io.read(fd, *args, **kwargs): File "/home/askhl/src/ase/ase/io/formats.py", line 192, in wrap_read_function for atoms in read(filename, index, **kwargs): File "/home/askhl/src/ase/ase/io/extxyz.py", line 260, in read_xyz frame_pos, natoms = frames[index] IndexError: list index out of range ############################################################################# poisson.py 0.036 OK poisson_asym.py 0.166 OK parallel/arraydict_redist.py 0.013 OK parallel/overlap.py 0.635 OK parallel/scalapack.py 0.049 OK gauss_wave.py 0.310 OK transformations.py 0.018 OK parallel/blacsdist.py 0.012 OK pbc.py 0.581 OK noncollinear/xccorr.py 0.292 OK atoms_too_close.py 0.618 OK harmonic.py 0.414 OK proton.py 0.495 OK atoms_mismatch.py 0.010 OK setup_basis_spec.py 0.017 OK timing.py 0.286 OK parallel/ut_parallel.py 1.059 OK lcao_density.py 0.611 OK parallel/hamiltonian.py 1.229 OK pw/stresstest.py 0.543 OK pw/fftmixer.py 0.594 OK usesymm.py 0.801 OK coulomb.py 0.150 OK xcatom.py 0.572 OK force_as_stop.py 0.640 OK vdwradii.py 0.495 OK ase3k.py 0.777 OK numpy_zdotc_graphite.py 0.704 OK eed.py 0.927 OK lcao_dos.py 0.939 OK solvation/pbc_pos_repeat.py 0.320 OK gemv.py 1.495 OK fileio/idiotproof_setup.py 0.882 OK ylexpand.py 0.969 OK keep_htpsit.py 1.400 OK gga_atom.py 1.288 OK hydrogen.py 4.286 FAILED! (rank 0,1,2,3) ############################################################################# RANK 0,1,2,3: Traceback (most recent call last): File "/home/askhl/src/gpaw/gpaw/test/__init__.py", line 577, in run_one exec(compile(open(filename).read(), filename, 'exec'), loc) File "/home/askhl/src/gpaw/gpaw/test/hydrogen.py", line 36, in con.write(hydrogen) File "/home/askhl/src/ase/ase/db/core.py", line 140, in new_method return method(self, *args, **kwargs) File "/home/askhl/src/ase/ase/db/core.py", line 201, in write id = self._write(atoms, kvp, data) File "/home/askhl/src/ase/ase/db/jsondb.py", line 42, in _write row = AtomsRow(atoms) File "/home/askhl/src/ase/ase/db/row.py", line 67, in __init__ dct = atoms2dict(dct) File "/home/askhl/src/ase/ase/db/row.py", line 53, in atoms2dict x = atoms.calc.get_property(prop, atoms, False) AttributeError: GPAW instance has no attribute 'get_property' ############################################################################# restart2.py 1.649 OK aeatom.py 1.433 OK plt.py 1.415 OK ds_beta.py 1.322 OK multipoleH2O.py /home/askhl/src/ase/ase/utils/__init__.py:191: UserWarning: Use from __future__ import print_function warnings.warn('Use from __future__ import print_function') /home/askhl/src/ase/ase/utils/__init__.py:191: UserWarning: Use from __future__ import print_function warnings.warn('Use from __future__ import print_function') /home/askhl/src/ase/ase/utils/__init__.py:191: UserWarning: Use from __future__ import print_function warnings.warn('Use from __future__ import print_function') /home/askhl/src/ase/ase/utils/__init__.py:191: UserWarning: Use from __future__ import print_function warnings.warn('Use from __future__ import print_function') 1.697 OK noncollinear/h.py 1.453 OK stdout.py 1.709 OK lcao_largecellforce.py 2.239 OK parallel/scalapack_diag_simple.py 2.643 OK fixdensity.py 1.571 OK pseudopotential/ah.py 1.663 OK lcao_restart.py 1.288 OK lcao_tddft.py 1.152 OK wfs_io.py 1.814 FAILED! (rank 0,2,3) ############################################################################# RANK 0,2,3: Traceback (most recent call last): File "/home/askhl/src/gpaw/gpaw/test/__init__.py", line 577, in run_one exec(compile(open(filename).read(), filename, 'exec'), loc) File "/home/askhl/src/gpaw/gpaw/test/wfs_io.py", line 54, in os.remove(restart_wf) OSError: [Errno 2] No such file or directory: 'gpaw-restart-wfs_io-wf.gpw' ############################################################################# lrtddft2.py 1.911 OK fileio/file_reference.py 1.564 OK cmrtest/cmr_test2.py 2.350 OK restart.py 1.365 OK broydenmixer.py 1.919 OK pw/fulldiagk.py 1.734 OK external_potential.py 1.927 OK lcao_atomic_corrections.py 1.731 OK mixer.py 2.179 OK parallel/lcao_projections.py 4.336 OK lcao_h2o.py 3.632 OK h2o_xas.py 3.635 OK wfs_auto.py 3.123 FAILED! (rank 0,1,2) ############################################################################# RANK 0,1,2: Traceback (most recent call last): File "/home/askhl/src/gpaw/gpaw/test/__init__.py", line 577, in run_one exec(compile(open(filename).read(), filename, 'exec'), loc) File "/home/askhl/src/gpaw/gpaw/test/wfs_auto.py", line 33, in os.remove(restart) OSError: [Errno 2] No such file or directory: 'gpaw-restart-wfs_auto.gpw' ############################################################################# pw/fulldiag.py 3.201 OK symmetry_ft.py 1.832 OK aluminum_EELS_RPA.py 1.662 OK poisson_extended.py 2.502 OK solvation/vacuum.py 1.080 OK pseudopotential/sg15_hydrogen.py 2.656 OK ewald.py 2.265 OK symmetry.py 2.110 OK revPBE.py 2.326 OK nonselfconsistentLDA.py 2.446 OK aluminum_EELS_ALDA.py 2.501 OK spin_contamination.py 3.514 OK inducedfield_lrtddft.py 2.587 OK H_force.py 2.816 OK usesymm2.py 2.641 OK mgga_restart.py 2.452 OK fixocc.py 2.544 OK spinFe3plus.py 2.536 OK fermisplit.py 2.825 OK Cl_minus.py 2.968 OK ts09.py 2.255 OK h2o_xas_recursion.py 3.543 OK nonselfconsistent.py 2.857 OK spinpol.py 3.190 OK exx_acdf.py 3.415 OK cg.py 2.984 OK kptpar.py 2.969 OK elf.py 3.397 OK blocked_rmm_diis.py 2.898 OK pw/slab.py 3.244 OK si.py 4.738 OK lcao_bsse.py 4.749 OK parallel/lcao_hamiltonian.py 2.916 OK degeneracy.py 3.699 OK refine.py 1.672 OK solvation/pbc.py 1.636 OK asym_box.py 4.668 OK gemm.py 3.009 OK al_chain.py 5.366 OK fileio/parallel.py 2.598 OK fixmom.py 3.761 OK exx_unocc.py 4.059 OK davidson.py 3.979 OK aedensity.py 6.624 OK pw/h.py