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<p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US">Hello Xavier<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Could you provide input and output (including the final timing statistics) of your test run?<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Which ELPA_KERNEL did you use? The CP2K default is “auto” and thus is depends on the build of the ELPA lib.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Best<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><b><span style="font-size:12.0pt;color:black">From:
</span></b><span style="font-size:12.0pt;color:black">"cp2k@googlegroups.com" <cp2k@googlegroups.com> on behalf of Xavier Bidault <jazzquark@gmail.com><br>
<b>Reply to: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Date: </b>Thursday, 23 June 2022 at 22:27<br>
<b>To: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:17225] Advice for ELPA best use<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Hello,<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">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.<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">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.<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">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.<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">I'm all ears.<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Thank you,<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Xavier Bidault<o:p></o:p></p>
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