ACRES - Software - cp2k

ACRES includes cp2k 7.1.0

For parallel processing you will want to use the cp2k.popt executable.

Sample SBATCH file for scheduling via SLURM:

#!/bin/bash

#SBATCH --account=user

#SBATCH --job-name=cp2k

#SBATCH --output=cp2k.txt

#SBATCH --nodes=9

#SBATCH --partition=general

module purge

module load gnu8

module load openmpi3

module load cp2k

module load plumed

mpirun --mca btl '^openib' cp2k.popt -i /mnt/data/cp2k/cp2k/tests/SE/regtest-2-2/H2O-32.inp -o /mnt/home/user/cp2k/cp2k-job.out 2>&1

Note that you should select a square number of job nodes for best performance.

Example warning when 8 nodes are selected:

 *** WARNING in dbcsr_mm.F:295 :: Using a non-square number of MPI ranks ***

 *** might lead to poor performance. Used ranks: 8 Suggested: 9 16       ***