...
#!/bin/bash
#SBATCH -t 2:00:00
#SBATCH --exclusive
#SBATCH --ntasks-per-node=32
#SBATCH --cpus-per-task=4
#SBATCH -N 2
#SBATCH -J "cp2k 9.1 test"
export OMP_NUM_THREADS=4
export OMP_PLACES=cores
export OMP_PROC_BIND=true
module reset
module load chem/CP2K/9.1-foss-2021b
srun cp2k.psmp bench.inp
If you need tuned configurations for other situationsThe CP2K simulation executed in the hybrid MPI-OpenMP parallelization might encounter an NaN error. We will update the CP2K installations soon. If you have any problems, please let us know at pc2-support@uni-paderborn.de.