Index: mpi/__init__.py =================================================================== --- mpi/__init__.py (revisiĆ³n: 13331) +++ mpi/__init__.py (copia de trabajo) @@ -733,6 +734,7 @@ return pickle.loads(b) +garbage_fd = open('grumble.%03d.txt' % world.rank, 'w') def synchronize_atoms(atoms, comm, tolerance=1e-8): """Synchronize atoms between multiple CPUs removing numerical noise. @@ -749,7 +751,10 @@ else: src = None - positions, cell, numbers, pbc = broadcast(src, root=0, comm=comm) + xx = broadcast(src, root=0, comm=comm) + print >> garbage_fd, repr(xx) + garbage_fd.flush() + positions, cell, numbers, pbc = xx ok = (len(positions) == len(atoms.positions) and (abs(positions - atoms.positions).max() <= tolerance) and (numbers == atoms.numbers).all() and