[CP2K-user] [CP2K:19927] Hybrids and double hybrids on LUMI

[Augustin Bussy]

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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