CP2K

Versatile ab initio and classical molecular dynamics. CP2k is suited for large parallel quantum chemistry calculations, in particular for AIMD.

Available

  • Puhti: 6.1

License

CP2k is freely available under the GPL license.

Usage

Check which versions are recommended:

module avail cp2k

You can find all installed versions with:

module spider cp2k

With each new project make sure that your job can efficiently utilize all the cores you request in the batch script.

Example batch script for Puhti using MPI-only parallelization

#!/bin/bash
#SBATCH --time=00:10:00
#SBATCH --ntasks-per-node=40
#SBATCH --nodes=2
#SBATCH --mem-per-cpu=2GB
#SBATCH --partition=large
#SBATCH --account=<project>

module load cp2k

srun cp2k.popt H2O-32.inp > H2O-32.out

References

CP2K prints out a list of relevant publications towards the end of the log file. Choose and cite the ones relevant to the methods you've used.

More Information