[CP2K-user] [CP2K:21190] Hybrid Functionals and GPU usage

['Laurie Stevens' via cp2k]

Dear CP2K community, 


I'm trying to run a REFTRAJ with the revPBE0 functional and I'm facing 
issues. I have been working with lower levels of theory before (mostly 
BLYP-D3, revPVBE and SCAN). When switching to a hybrid functional, I first 
tried to use only CPUs but it seemed way slower than I would have expected 
and I am now trying to move to GPUs. 

However, I'm still encountering issues during my tests: either I get a OoM 
error, or the first SCF step is not finished after 45 minutes. (When I 
tried again with the CPUs, I had the same issues). I'm unsure if the SCF is 
even starting or if the GPU is correclty used. 
The same REFTRAJ calculation was running perfectly fine for BLYP-D3 and 
revPBE functionals. 

Is that a typical timing that one could expect in this case or am I doing 
something wrong? 
Is it recommended to use GPUs when working with revPBE0 or is it reasonable 
to run it only on CPUs? Is there a way to speed up the calculation? 

I'm really not familiar with hybrid functionals, so I don't know what to 
expect. Is there any recommendations regarding the setup on a cluster 
(number of nodes, MPI processes, OMP threads, etc) which are specific to 
this level of theory? 


Thank you in advance for you help, 
Best regards,
Laurie Stevens

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