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Segmentation Fault in BSE Calculation Post-G0W0
Posted: Wed Jun 19, 2024 2:19 pm
by 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.
Re: Segmentation Fault in BSE Calculation Post-G0W0
Posted: Wed Jun 26, 2024 1:03 pm
by 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
Re: Segmentation Fault in BSE Calculation Post-G0W0
Posted: Thu Jul 11, 2024 12:35 pm
by marco_vitek
Dear Pedro,
Thank you for your message. Unfortunately, I do not have a smaller system available. However, I can confirm that the exact same error occurs even if I rerun everything with just a gamma point instead of a 2x2x2 k-point grid.
Kind regards,
Marco Vitek
Re: Segmentation Fault in BSE Calculation Post-G0W0
Posted: Tue Jul 16, 2024 8:43 am
by pedro_melo
Dear Marco Vitek,
Thank you for your reply. After having a look at your POSCAR, it seems to me that this is a system where two Li atoms are in a solution of NH3. Is this correct? If so, I think that you not use more that the Gamma point in your KPOINTS file. Otherwise you will be enforcing boundary conditions.
While I look into this I have a question: did you try running this job with other flavours of VASP, namely the Gamma-only version, vasp_gam?
Kind regards,
Pedro
Re: Segmentation Fault in BSE Calculation Post-G0W0
Posted: Tue Jul 16, 2024 4:58 pm
by marco_vitek
Dear Pedro,
Thank you for your assistance.
The system is actually more complex, involving two lithium cations and a solvated dielectron in ammonia. The k-points are used because the GW DoS fits well with experimental PES measurements (
https://www.science.org/doi/10.1126/science.aaz7607), though I'm not entirely sure why. I am now interested in optical properties.
I also tried using vasp_gam, but encountered the same segmentation fault.
Kind regards,
Marco
Re: Segmentation Fault in BSE Calculation Post-G0W0
Posted: Fri Jul 19, 2024 9:04 am
by pedro_melo
Dear Marco,
Thank you for your reply. I am looking into your files and trying to understand where the issue is and if your workflow is appropriate for the system in question. Reading your INCAR.BSE I found that you are using ANTIRES=2. Any reason as to why you want to go beyond the Tamm-Dancoff approximation? Usually this is not needed, so I am wondering if you have a reason to think that the coupling between the resonant and anti-resonant blocks is important.
Kind regards,
Pedro
Re: Segmentation Fault in BSE Calculation Post-G0W0
Posted: Wed Jul 24, 2024 9:29 am
by marco_vitek
Dear Pedro,
Thank you. I chose ANTIRES=2 based on suggestions that it might give more accurate results, but since I'm still learning BSE and TDDFT, it was mainly exploratory.
Kind regards,
Marco Vitek