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

[Sigbjorn Bore]

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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