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Mar 10, 2024 · In this note, I will be discussing how to optimize VASP's parallelism. I will mainly focus on how to properly set the $\texttt{KPAR}$ and $\texttt{NCORE}$ tags ...
Oct 20, 2023 · Given sufficient memory, increase KPAR up to the number of irreducible k points. Keep in mind that KPAR should factorize the number of k points. Finally, use ...
Jan 19, 2024 · KPAR controls the number of k-point groups that run in parallel. The upper limit of KPAR is obviously the number of k-points in your calculation. In practice, k ...
Apr 24, 2024 · According to a post I found KPAR should equal the number of nodes used, as long as that divides the number of k-points evenly. I'll work with one node at a time ...
Apr 16, 2024 · For all VASP builds, one can turn on parallelization over k-points by setting KPAR>1 in the INCAR file. One should choose a value for KPAR which factorizes the ...
May 31, 2024 · If you can use k-point parallelization (“KPAR”), use it! It improves scaling a lot. You can run up to cores = #kpts * NB / 4. You have now determined the ...
Dec 29, 2023 · If possible, use k-point parallelization KPAR up to the maxium number of k-points. It is often a good choice to use 1 compute node per k-point. We generally ...
Jul 2, 2024 · The recommendation is to set KPAR to the number of GPUs. NSIM choose larger than in the CPU-case to get a good performance. See also the hints on the VASP wiki.
Oct 18, 2023 · The best things to do are to set KPAR = # of GPUs, which I think will not work for a gamma point calculation, and to use all the GPU memory which you are ...
Apr 30, 2024 · VASP may be further parallelised by treating k-points in parallel (controlled with KPAR ), and parallelisation the FFTs (controlled with NPAR for VASP5 only) ...