<div>From out last tests, the high-scaling algorithm has a better performance up to 128 water molecules. For slightly larger systems, you should try both, for significantly larger systems (512 water molecules), the low-scaling algorithm is preferrable.</div><div><br /></div><div>PS: Soon, there will be an announcement for a workshop on these methods in a few weeks.</div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">Sigbjorn Bore schrieb am Sonntag, 18. Februar 2024 um 16:07:43 UTC+1:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div>Okay! Will try to reach out to lumi about the version, seems like gpu part is changing rapidly, should not be too hard to update it.</div><div><br></div>Definitely interested, I will try any specific suggestion and report back on performance! I was thinking 64 water molecules for a start.<br><br>On Sunday, February 18, 2024, Frederick Stein <<a href data-email-masked rel="nofollow">f.s...@hzdr.de</a>> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div>Dear
Sigbjørn,</div><div>From the manual, I can tell that the available version is not up-to-date (The latest release is 2024.1). If I were you, I would just test which setup is better. The k-point implementation is not compatible with post-Hartree-Fock methods. It will depend on your systems whether the low-scaling or the high-scaling implementation of RPA or SOS-MP2 is faster and whether ADMM and/or RI-HFX is more suitable for your system (You may combine ADMM with RI-HFX if seems reasonable to you). I can give you recommendations regarding the high-scaling methods, in case of the low-scaling methods and RI-HFX, you should consult Augustin Bussy.</div><div>Best,</div><div>Frederick<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Sigbjorn Bore schrieb am Sonntag, 18. Februar 2024 um 10:33:30 UTC+1:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi, first, thank you for this awesome software!<br><br>I am planning to run a lot of water single point calculations (forces and energies) for water on LUMI-G. I am currently using this installation <a href="https://lumi-supercomputer.github.io/LUMI-EasyBuild-docs/c/CP2K/#user-documentation" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://lumi-supercomputer.github.io/LUMI-EasyBuild-docs/c/CP2K/%23user-documentation&source=gmail&ust=1708361016444000&usg=AOvVaw3xMEMPipKCA3QK6GTlLDRz">https://lumi-supercomputer.github.io/LUMI-EasyBuild-docs/c/CP2K/#user-documentation</a>. This recommends a slightly different setup (6 openMP vs 3 in <a href="https://pubs.aip.org/aip/jcp/article/158/16/164109/2886896" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://pubs.aip.org/aip/jcp/article/158/16/164109/2886896&source=gmail&ust=1708361016444000&usg=AOvVaw3bd-_8gfuDijlKzXrIS0ow">https://pubs.aip.org/aip/jcp/article/158/16/164109/2886896</a>, which I understand was done during pilot phase). Is this installation up to date, and what is generally the best jobsetup currently?<div><br></div><div>Then, to get best performance for hybrids and double hybrids on LUMI, do you have any specific recommendations? From <a href="https://pubs.aip.org/aip/jcp/article/160/6/064116/3263749" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://pubs.aip.org/aip/jcp/article/160/6/064116/3263749&source=gmail&ust=1708361016444000&usg=AOvVaw1HMJ6nSVyclplzsIdwvpiS">https://pubs.aip.org/aip/jcp/article/160/6/064116/3263749</a>, <a href="https://pubs.aip.org/aip/jcp/article/160/6/064116/3263749" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://pubs.aip.org/aip/jcp/article/160/6/064116/3263749&source=gmail&ust=1708361016444000&usg=AOvVaw1HMJ6nSVyclplzsIdwvpiS">https://pubs.aip.org/aip/jcp/article/160/6/064116/3263749</a>, <a href="https://pubs.aip.org/aip/jcp/article/158/16/164109/2886896" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://pubs.aip.org/aip/jcp/article/158/16/164109/2886896&source=gmail&ust=1708361016444000&usg=AOvVaw3bd-_8gfuDijlKzXrIS0ow">https://pubs.aip.org/aip/jcp/article/158/16/164109/2886896</a>, and rapid developments I am little confused on what I should be running to get reasonable numerical accuracy (at each level of theory) for lowest amount of cost. So far it seems standard input file (4c) for hybrid functionals and use the SOS of <a href="https://pubs.aip.org/aip/jcp/article/158/16/164109/2886896" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://pubs.aip.org/aip/jcp/article/158/16/164109/2886896&source=gmail&ust=1708361016445000&usg=AOvVaw1s_3z9EgryEqjrA0tGaDF7">https://pubs.aip.org/aip/jcp/article/158/16/164109/2886896</a> for RI-MP2.</div><div><br></div><div><br></div><div>All the best,</div><div>Sigbjørn</div><div> </div></blockquote></div>
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