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

[Lorenzo Lagasco]

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.stein 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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