[CP2K-user] [CP2K:19926] Re: Hybrids and double hybrids on LUMI

[Frederick Stein]

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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