CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems.

References:

• Kuhne T. D., Iannuzzi M. et al. CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations J Chem Physics, 2020 May 19;152(19)

• CP2K Main Site

• Module Name: cp2k (see the modules page for more information)
• MPI
• Environment variables set
  • CP2K_SETUP

Create a batch input file (e.g. cp2k.sh). For example:

#!/bin/bash
set -e
#SBATCH --partition=multinode
#SBATCH --ntasks=32
#SBATCH --constraint=x6140

module load cp2k/2025.1/x6140
source $CP2K_SETUP
srun --mpi=pmix_v3 cp2k.popt -i water.inp -o water.out

Submit this job using the Slurm sbatch command.

sbatch --mem=20g cp2k.sh