Thank both of you! I saw the 4c did better in one of the papers indeed. Would you happen to have specific inputs I can try out? Are the ones in benchmark (GitHub) and supplementary materials up to date?<div><div><div><br /></div><div>PS. I have initiated a ticket to update cp2k LUMI. <br /><br /></div></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, February 19, 2024 at 9:23:46 AM UTC+1 Augustin Bussy wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><u></u>
<div>
<p>Hi Sigbjørn,</p>
<p>I will add to Frederick's answer concerning the HFX part of your
calculations. RI-HFX is only more performant for molecules and
medium size solid state systems. For water, my experience has
shown that using the initial 4-center implementation is always
faster, especially if ADMM is also used.<br>
</p>
<p>Best,</p>
<p>Augustin<br>
</p></div><div>
<div>On 2/18/24 17:47, Frederick Stein
wrote:<br>
</div>
</div><div><blockquote type="cite">
<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">
<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 rel="nofollow">f.s...@hzdr.de</a>>
wrote:<br>
<blockquote class="gmail_quote">
<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">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=en&q=https://lumi-supercomputer.github.io/LUMI-EasyBuild-docs/c/CP2K/%23user-documentation&source=gmail&ust=1708417501058000&usg=AOvVaw2dm1cXnYQ5RCLOFMT4sfV7">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=en&q=https://pubs.aip.org/aip/jcp/article/158/16/164109/2886896&source=gmail&ust=1708417501058000&usg=AOvVaw2oV40SRuCX_o3-4yK1pTRV">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=en&q=https://pubs.aip.org/aip/jcp/article/160/6/064116/3263749&source=gmail&ust=1708417501058000&usg=AOvVaw2xivxBgLKKEsuxZLvK5z-8">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=en&q=https://pubs.aip.org/aip/jcp/article/160/6/064116/3263749&source=gmail&ust=1708417501058000&usg=AOvVaw2xivxBgLKKEsuxZLvK5z-8">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=en&q=https://pubs.aip.org/aip/jcp/article/158/16/164109/2886896&source=gmail&ust=1708417501058000&usg=AOvVaw2oV40SRuCX_o3-4yK1pTRV">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=en&q=https://pubs.aip.org/aip/jcp/article/158/16/164109/2886896&source=gmail&ust=1708417501058000&usg=AOvVaw2oV40SRuCX_o3-4yK1pTRV">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>
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