CP2K

CP2K is a program to perform atomistic and molecular simulations of solid state, liquid, molecular, and biological systems. It provides a general framework for different methods such as e.g., density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW) and classical pair and many-body potentials.

Installations on NSC systems

Tetralith and Sigma

CP2K is available via the module system on Tetralith and Sigma. For more information about available versions, please see the Tetralith and Sigma Software list.

How to run

Load the CP2K module corresponding to the version you want to use. For instance

module load CP2K/5.1-nsc1-intel-2018a-eb

Example batch script

A minimum batch script for running CP2K looks like this:

#!/bin/bash
#SBATCH -n 128
#SBATCH -t 4:00:00
#SBATCH -J jobname
#SBATCH -A SNIC-xxx-yyy

module add CP2K/5.1-nsc1-intel-2018a-eb
mpprun cp2k.popt -i inputfile.inp > outputfile.out

(Note that you should edit the jobname, account number, number of nodes and requested walltime before submitting.)