Problems running VASP: crashes, internal errors, "wrong" results.
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marco_vitek
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#1
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by marco_vitek » Wed Jun 19, 2024 2:19 pm
I am encountering a persistent issue when attempting to run a Bethe-Salpeter Equation (BSE) calculation following a G0W0 calculation. Despite sufficient memory resources, the job consistently crashes with the following error messages:
Code: Select all
allocating two-electron 4 orbital integral table 4 8 4 8
BSE setting up matrix
srun: error: b035: tasks 0-7: Segmentation fault (core dumped)
slurmstepd: error: mpi/pmix_v3: _errhandler: b035 [0]: pmixp_client_v2.c:211: Error handler invoked: status = -25, source = [slurm.pmix.8105789.4:1]
The calculations are being run on a node with approximately 1TB of RAM, and monitoring shows that the job crashes while around 700GB of memory is still available, suggesting that this is not a memory-related issue.
I have attached a tar file containing all input and output files, along with the run script, for your reference. Any insights or suggestions to resolve this issue would be greatly appreciated.
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pedro_melo
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#2
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by pedro_melo » Wed Jun 26, 2024 1:03 pm
Dear marco_vitek,
Your system is quite big for us to use it in debugging. Do you have a smaller one where the same issue occurs?
Kind regards,
Pedro