[CP2K-user] [CP2K:17226] Advice for ELPA best use

[Krack Matthias (PSI)]

Hello Xavier

Could you provide input and output (including the final timing statistics) of your test run?
Which ELPA_KERNEL did you use? The CP2K default is “auto” and thus is depends on the build of the ELPA lib.

Best

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of Xavier Bidault <jazzquark at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Thursday, 23 June 2022 at 22:27
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: [CP2K:17225] Advice for ELPA best use


Hello,

I compiled ELPA with Intel compilers/MKL, and then I compiled CP2K 9.1 including ELPA, also with Intel compilers/MKL. So, everything was compiled with Intel compilers/MKL, and I have CP2K working with either ELPA or Scalapack Intel MKL.

I run a short example of DFTB optimization of a molecular crystal, of which I replicated the unit cell so that the system is ~30000 atoms. I used 576 MPI tasks (12 Intel nodes of 48 cores), in order to compare ELPA and Scalapack Intel MKL.

I find ELPA slighly slower (~5%) than Scalapack Intel MKL. So, not so good for ELPA whereas I was expecting better. When using ELPA with CP2K, it was with CP2K default settings for ELPA. I may have missed something, and I wonder if there is any best practice for ELPA I'm not aware of.

I'm all ears.

Thank you,
Xavier Bidault
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