Segmentation Fault in BSE Calculation Post-G0W0

[marco_vitek]

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.

[pedro_melo]

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