How to use cp2k

Software	Version	Cluster
cp2k	8.2	Dardel

The CP2K program can be accessed by loading the appropriate modules

ml PDC/22.06
ml cp2k/8.2-cpeGNU-22.06

This will add the CP2K bin directory to your PATH.

Below follows an example job script for cp2k.

#!/bin/bash -l

# time allocation
#SBATCH -A <your-project-account>

# name of this job
#SBATCH -J cp2k

# wall time for this job
#SBATCH -t 01:00:00

# number of nodes
#SBATCH --nodes=2

# number of MPI processes per node
#SBATCH --ntasks-per-node=128

ml PDC/22.06
ml cp2k/8.2-cpeGNU-22.06

srun cp2k.psmp test.inp

Assuming the script is named cp2k.run, it can be submitted using:

sbatch cp2k.run

Disclaimer

PDC takes no responsibility for the correctness of results produced with the binaries. Always evaluate the binaries against known results for the systems and properties you are investigating before using the binaries for production jobs.

How to build cp2k