[CP2K-user] [CP2K:22209] Re: Regarding improvement of speed calculation HSE06

[Frederick Stein]

Just in case, be aware that MAX_MEMORY is per rank, i.e. you need to 
increase the memory if you use more OpenMP threads in favor of MPI ranks. 
Do you also have a timing report? This may also help to investigate. 
Usually, CUTOFF and REL_CUTOFF are less important with the 
Hartree-Fock-kernel, it is commonly more about EPS_DEFAULT, EPS_PGF_ORB or 
EPS_SCHWARZ.

Lorenzo Lagasco schrieb am Dienstag, 28. April 2026 um 16:30:01 UTC+2:

> Ok, maybe I can test a bit more carefully the EPS_DEFAULT and EPS_ORB (I 
> have already launched different tests for checking convergence on 
> NGRIDS,CUTOFF and REL_CUTOFF). Meanwhile, this is my slurm submission 
> script:
> #!/bin/bash
> #SBATCH --job-name=HSEO6
> #SBATCH --nodes=1
> #SBATCH --ntasks-per-node=52
> #SBATCH --partition=taras2-6230r
>
> module purge
> module load cp2k/may2025-gnu14.2.0-openmpi4.1.6-psm211.2.230
> export OMP_NUM_THREADS=1
>
> mpirun cp2k.popt -i DYE+SLAB.inp -o DYE+SLAB.out
>
>
> I tried to increase the number of OMP_NUM_THREADS from 1 to 2 or 3 and, as 
> a result, the time required for each scf step is longer and longer. 
> Moreover, I regulated the MAX_MEMORY in relation to the memory free of the 
> node. 
>
> Il giorno mar 28 apr 2026 alle ore 16:00 Frederick Stein <f.s... at hzdr.de> 
> ha scritto:
>
>> 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
>>>
>>>
>>> -- 
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>>
>

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