[CP2K-user] [CP2K:22207] Re: Regarding improvement of speed calculation HSE06

[Frederick Stein]

Dear Lorenzo,
Are you sure that you need these tight cutoffs (EPS_DEFAULT and especially 
EPS_PGF_ORB)? Can you check how many integrals are recalculated (check the 
output file)? If they are, is it possible for you to increase MAX_MEMORY? 
How are you running CP2K (number of MPI ranks, number of OpenMP threads)?
Best,
Frederick

Lorenzo Lagasco schrieb am Dienstag, 28. April 2026 um 15:43:45 UTC+2:

> Good afternoon everyone,
>
> I am writing to ask for advice on how to improve the computational 
> efficiency of an HSE06 calculation used to evaluate inter-state couplings 
> between diabatic states in a slab–organic dye system (using the Kondov 
> diabatization scheme, system containing 395 atoms). I have attached the 
> input file for reference. In a preliminary test on a CPU-only machine 
> (single node with 52 processors), a single SCF iteration takes 
> approximately 30 minutes.
>
> Any suggestions would be greatly appreciated.
>
> Best regards
>
> Lorenzo Lagasco
>
>
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/439c2d51-5c6f-4fc9-be1b-1ff2884ab77an%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20260428/5eaa7910/attachment-0001.htm>