[CP2K-user] [CP2K:19931] Hybrids and double hybrids on LUMI

[Augustin Bussy]

Yes, they should be up to date. You can also find ADMM-PBE0 bulk water 
inputs for 4-center and RI-HFX in 
https://archive.materialscloud.org/record/2023.50, path: 
RI_HFX/method_scaling

On 2/19/24 09:55, Sigbjorn Bore wrote:
> 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?
>
> PS. I have initiated a ticket to update cp2k LUMI.
>
> On Monday, February 19, 2024 at 9:23:46 AM UTC+1 Augustin Bussy wrote:
>
>     Hi Sigbjørn,
>
>     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.
>
>     Best,
>
>     Augustin
>
>     On 2/18/24 17:47, Frederick Stein wrote:
>>     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.
>>
>>     PS: Soon, there will be an announcement for a workshop on these
>>     methods in a few weeks.
>>
>>     Sigbjorn Bore schrieb am Sonntag, 18. Februar 2024 um 16:07:43 UTC+1:
>>
>>         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.
>>
>>         Definitely interested, I will try any specific suggestion and
>>         report back on performance! I was thinking 64 water molecules
>>         for a start.
>>
>>         On Sunday, February 18, 2024, Frederick Stein
>>         <f.s... at hzdr.de> wrote:
>>
>>             Dear Sigbjørn,
>>             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.
>>             Best,
>>             Frederick
>>
>>             Sigbjorn Bore schrieb am Sonntag, 18. Februar 2024 um
>>             10:33:30 UTC+1:
>>
>>                 Hi, first, thank you for this awesome software!
>>
>>                 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
>>                 https://lumi-supercomputer.github.io/LUMI-EasyBuild-docs/c/CP2K/#user-documentation.
>>                 This recommends a slightly different setup (6 openMP
>>                 vs 3 in
>>                 https://pubs.aip.org/aip/jcp/article/158/16/164109/2886896,
>>                 which I understand was done during pilot phase). Is
>>                 this installation up to date, and what is generally
>>                 the best jobsetup currently?
>>
>>                 Then, to get best performance for hybrids and double
>>                 hybrids on LUMI, do you have any specific
>>                 recommendations? From
>>                 https://pubs.aip.org/aip/jcp/article/160/6/064116/3263749,
>>                 https://pubs.aip.org/aip/jcp/article/160/6/064116/3263749,
>>                 https://pubs.aip.org/aip/jcp/article/158/16/164109/2886896,
>>                 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
>>                 https://pubs.aip.org/aip/jcp/article/158/16/164109/2886896
>>                 for RI-MP2.
>>
>>
>>                 All the best,
>>                 Sigbjørn
>>
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