[CP2K-user] [CP2K:21732] MD dftd4 in version 2025.1

[Somayeh Ahmadkhani]

Dear CP2K developers and users,

I am running CP2K for a water system containing approximately 2,600 
molecules.
With CP2K version 7, I was able to save around 50 steps in a 12-hour run. 
However, after switching to a newer version, I now obtain data for only 2 
steps in the same 12-hour period. Furthermore, when using the DFT-D4 
correction, I can only obtain 1 step per 12 hours.

Could you please help me understand and resolve this performance issue?
I have attached my SBATCH script and input file for more details, in case 
they are useful.

Thank you in advance for your support.

Best regards,
my SBATCH script is as follows

#!/bin/bash

#SBATCH --job-name=cp2k

#SBATCH --ntasks=64

#SBATCH --mem=300G

#SBATCH --nodes=4

#SBATCH --time=12:00:00

#SBATCH --error=cp2k_job.err

module load intel/

module load impi/2021.14

module load cp2k/2025.1

export *OMP_NUM_THREADS*=1

ulimit -s unlimited

mpirun  cp2k.psmp -i PBE_water.inp -o out_put.out

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