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.
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.
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:
The above is an MPI-based parallel job script.