[CP2K-user] [CP2K:17225] Advice for ELPA best use

[Xavier Bidault]

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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