CP2K Installations on Tetralith & Sigma

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.

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.)