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.

Invoking CP2k

To access the default version of CP2K on the HEC, simply type the command:

module add cp2k

To see what other versions of CP2K are currently available, type:

module avail cp2k

For more details on the module command, see Using environment modules on the HEC.

A sample parallel batch job script for CP2K

CP2K batch jobs may be run by creating a batch job control script (for example, called CP2K_job.com) like the following, which will submit the H2O-32 benchmark model to run on two 40-core compute nodes:


#SBATCH -p parallel
#SBATCH --nodes=2
#SBATCH -C node_type=40core192G
#SBATCH --exclusive

source /etc/profile
module add cp2k/6.1.0

ulimit -s unlimited

mpirun cp2k.popt H2O-64.inp

Further Reading

Further information can be found on the following pages: