Hello
After one running the script for 39 minutes, I got this error. What is this error for?
Traceback (most recent call last):
File "4x4x4 supercell-270Ha-band-toten.py", line 925, in <module>
bulk_configuration.update()
File "zipdir/NL/CommonConcepts/Configurations/AtomicConfiguration.py", line 1675, in update
File "zipdir/NL/Calculators/Interfaces/BulkCalculatorInterface.py", line 273, in _update
File "zipdir/NL/Calculators/DensityFunctionalTheory/LCAOCalculator/LCAOCalculator.py", line 1340, in scfLoop
File "zipdir/NL/Calculators/DensityFunctionalTheory/LCAOCalculator/SCFLoop.py", line 263, in scfLoopHamiltonian
File "zipdir/NL/ComputerScienceUtilities/Flowchart.py", line 660, in execute
File "zipdir/NL/ComputerScienceUtilities/Flowchart.py", line 652, in executeBlock
File "zipdir/NL/Calculators/Blocks/Checkpoint.py", line 43, in execute
File "zipdir/NL/Calculators/GenericParameters/CheckpointHandler.py", line 238, in _storeIfNecessary
File "zipdir/NL/ComputerScienceUtilities/ParallelTools/ParallelTools.py", line 1104, in wrapper
File "zipdir/NL/IO/HDF5.py", line 387, in _repack
OSError: [Errno 2] No such file or directory
Timing: Total Per Step %
--------------------------------------------------------------------------------
Diagonalization : 1324.93 s 662.47 s 55.87% |=============|
Real Space Integral : 504.21 s 168.07 s 21.26% |====|
Difference Density : 185.20 s 37.04 s 7.81% |=|
Exchange-Correlation : 100.71 s 33.57 s 4.25% ||
Neutral Atom Potential : 90.58 s 90.58 s 3.82% ||
Real Space Basis : 83.13 s 83.13 s 3.51% ||
Valence Density : 42.05 s 14.02 s 1.77% |
Constant Terms : 21.33 s 21.33 s 0.90% |
Hartree Potential : 6.83 s 2.28 s 0.29% |
Core Density : 2.99 s 2.99 s 0.13% |
Loading Modules + MPI : 1.46 s 1.46 s 0.06% |
Mixing : 0.21 s 0.11 s 0.01% |
Basis Set Generation : 0.06 s 0.06 s 0.00% |
Setting Density Matrix : 0.02 s 0.02 s 0.00% |
Hubbard Term : 0.00 s 0.00 s 0.00% |
Fixed Spins Term : 0.00 s 0.00 s 0.00% |
--------------------------------------------------------------------------------
Total : 2371.58 s (39m31.58s)
** Back Engine Exception : PETSc error 270090288 of type 1 in Real_PetscCommDestroy:231:
** Location of Exception : petsc_impl.h:90
