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MPI issue? #20
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@ma455173220 Thanks for reporting!
Humm, this is weird, are you sure the
I'm actually using intel MPI (which follows MPICH), not sure if that could be the cause... Will investigate. |
Dear Dr. Xiao, I can confirm that using .mmn and .amn files generated with multiple CPUs yields different results from those generated by a single CPU. I've shared the files on OneDrive: I apologize for their large size due to the large KPOINTS, which made it impractical to upload here. It's worth noting that I cannot be certain if this issue affects all OpenMPI users. According to the IT staff at the supercomputer facility I used, the OpenMPI implementation on that particular supercomputer had been optimized and I found it also caused some issues with VASP and CP2K in the past. Therefore, it's possible that this issue is specific to the OpenMPI version on the supercomputer I utilized. Regards, |
Dear all,
I'd like to share my recent experience in case it may help others facing a similar issue in the future. I successfully resolved the problem by recompiling VASP with the patch available at https://github.com/Chengcheng-Xiao/VASP2WAN90_v2_fix. After recompiling, it's important to note that you should run VASP using only a SINGLE CPU core to generate mmn, amn, and spn. I encountered the same underestimation issue when attempting to generate mmn and amn using multiple CPUs. While I'm not an expert, I suspect this might be related to the use of openmpi or some other factor. Therefore, if you're struggling to obtain correct results, I recommend trying this patch and SINGLE CPU approach (note: reading converged WAVECAR and CHGCAR makes the SINGLE CPU approach affordable). Good luck!
Regards,
Hongyang
Originally posted by @ma455173220 in wannier-berri/wannier-berri#274 (comment)
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