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I am working on HP workstation with :

  • 128 GB of RAM
  • INTEL(R) XEON E5-2620 V3 with 12 cores

What are the best settings of NCORE, KPAR, etc. to speed up calculations on this computer?

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    $\begingroup$ I am not a VASP user but I would guess that the optimal parallelization scheme also depends on each calculation you want to perform. $\endgroup$ Mar 27 at 17:06
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    $\begingroup$ kindly check this link which contain benchmarking link for vasp mattermodeling.stackexchange.com/questions/4525/… $\endgroup$ Mar 27 at 17:28
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    $\begingroup$ Use Intel compilers, they are the best on Intel processors. $\endgroup$
    – S R Maiti
    Mar 27 at 20:41
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    $\begingroup$ This question is currently being discussed in the VASP chat room. $\endgroup$ Mar 28 at 0:55
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    $\begingroup$ I think this would constitute a duplicate of the question linked by pranav kumar. $\endgroup$
    – Tyberius
    Apr 12 at 16:07
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How to choose these parameters is dependent on your system, which may need to test to find the most optimized computational strategy.

Here is a good tutorial to talk about these setting: https://www.nsc.liu.se/support/Events/VASP_workshop_2020/seminar3.pdf

  • NCORE:

enter image description here

  • NPAR:

  • enter image description here

  • KPAR:

enter image description here

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    $\begingroup$ I expect this question will be closed as a duplicate. You can leave your answer here, but it may be more visible if you move it to the question linked by pranav kumar. $\endgroup$
    – Tyberius
    Apr 12 at 16:08
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    $\begingroup$ @Tyberius You mean I should put this answer to that post that Pranav Kumar linked? :) $\endgroup$
    – Jack
    Apr 13 at 1:35

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