TremoloXCalculator: Cart_create with procs 1 1 1 and periods 1 1 1 failed

[vaclavh]

Hello,
I wrote a script which shifts a molecule on a graphene sheet surface and calculates Total energy. Everything seemed to work fine when just a few thousands of points are calculated but with a large number of calculated points I got this error message:

TremoloXCalculator: Cart_create with procs 1 1 1 and periods 1 1 1 failed
Traceback (most recent call last):
  File "traj_generator.py", line 222, in <module>
    total_energy = TotalEnergy(bulk_configuration)
  File "zipdir/NL/Analysis/TotalEnergy.py", line 35, in __init__
  File "zipdir/NL/ComputerScienceUtilities/Timer.py", line 145, in __call__
  File "zipdir/NL/Analysis/TotalEnergy.py", line 35, in <lambda>
  File "build/lib/python3.6/site-packages/tremolox/TremoloBaseCalculator.py", line 746, in _calculateTotalEnergy
  File "build/lib/python3.6/site-packages/tremolox/TremoloBaseCalculator.py", line 762, in _simplifiedCalculateTotalEnergy
  File "zipdir/NL/CommonConcepts/Configurations/AtomicConfiguration.py", line 1790, in update
  File "build/lib/python3.6/site-packages/tremolox/TremoloBaseCalculator.py", line 417, in _update
  File "build/lib/python3.6/site-packages/tremolox/TremoloBaseCalculator.py", line 965, in _configure_tremolo_data
tremolox.RuntimeError: SomeError: Error in file ../../../../src/comm.c, line 238 (0): SomeError: StartParallel: Cart_create failed

I am new to programming so I admit there might be an error in my script but I could not figure out what could be the source of this error message. Could anyone please explain this error message and direct me how to avoid it? I attached the full script.

Thanks a lot for any advice.

[Julian Schneider]

Hi,

This problem was known to appear in very rare cases, but should have been fixed in the QATK-Q-2019.12 version.
Which QATK version are you using?

Best,
Julian

[vaclavh]

Hi Julian,
thanks a lot for your help. It took me some time to get to it so sorry for a late reply. I used 2019.03 version but I tried it also with the new 2020.09 version and unfortunately I got the same type of error:

TremoloXCalculator: Cart_create with procs 1 1 1 and periods 1 1 1 failed
Traceback (most recent call last):
  File "traj_generator.py", line 215, in <module>
    optimizer_method=LBFGS(),
  File "zipdir/NL/Dynamics/Optimization/OptimizeGeometry.py", line 377, in OptimizeGeometry
  File "zipdir/NL/CommonConcepts/Configurations/AtomicConfiguration.py", line 1790, in update
  File "build/lib/python3.6/site-packages/tremolox/TremoloBaseCalculator.py", line 417, in _update
  File "build/lib/python3.6/site-packages/tremolox/TremoloBaseCalculator.py", line 965, in _configure_tremolo_data
tremolox.RuntimeError: SomeError: Error in file ../../../../src/comm.c, line 238 (0): SomeError: StartParallel: Cart_create failed

Would you have any further suggestions what to do?

Thank you, Vaclav