[CP2K-user] [CP2K:19925] Hybrids and double hybrids on LUMI

[Sigbjorn Bore]

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.stein 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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