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.

More information

 A sample 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 16-core compute nodes:

#$ -S /bin/bash

#$ -q parallel
#$ -l node_type=10Geth*
#$ -l nodes=2

source /etc/profile

module add openmpi/1.10.1-intel
module add cp2k/3.0

export OMPI_MCA_btl="self,sm,tcp"

ulimit -s unlimited

mpirun -mca mpi_leave_pinned 0 \
-mca mpi_leave_pinned_pipeline 0 \
cp2k.popt H2O-32.inp

The script is then submitted for running by typing:

  qsub CP2K_job.com

The above is an MPI-based parallel job script.