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<p>Yes, they should be up to date. You can also find ADMM-PBE0 bulk
water inputs for 4-center and RI-HFX in
<a class="moz-txt-link-freetext" href="https://archive.materialscloud.org/record/2023.50">https://archive.materialscloud.org/record/2023.50</a>, path:
RI_HFX/method_scaling<br>
</p>
<div class="moz-cite-prefix">On 2/19/24 09:55, Sigbjorn Bore wrote:<br>
</div>
<blockquote type="cite" cite="mid:3531d9fa-9875-4071-81d9-d2c03ea37869n@googlegroups.com">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">
<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" moz-do-not-send="true">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" moz-do-not-send="true" class="moz-txt-link-freetext">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" moz-do-not-send="true" class="moz-txt-link-freetext">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" moz-do-not-send="true" class="moz-txt-link-freetext">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" moz-do-not-send="true" class="moz-txt-link-freetext">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" moz-do-not-send="true" class="moz-txt-link-freetext">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" moz-do-not-send="true" class="moz-txt-link-freetext">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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