CP2K

Versions Installed

Kay: 6.1.0, 7.1

Description

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.

License

cp2k is licensed to the public under the terms of the GNU Public License (GPL).

Benchmarks

N/A.

Job Submission Example on Kay

#!/bin/sh
# All the information about queues can be obtained using 'sinfo'
# PARTITION AVAIL  TIMELIMIT  
# DevQ         up    1:00:00   
# ProdQ*       up 3-00:00:00    
# LongQ        up 6-00:00:00    
# ShmemQ       up 3-00:00:00    
# PhiQ         up 1-00:00:00   
# GpuQ         up 2-00:00:00    

# Slurm flags
#SBATCH -p ProdQ
#SBATCH -N 1
#SBATCH -t 24:00:00
#SBATCH --job-name=cp2kJob

# Charge job to myproject 
#SBATCH -A MyProject

# Write stdout+stderr to file
#SBATCH -o output.txt

# Mail me on job start & end
#SBATCH --mail-user=myEmail@domain.ie
#SBATCH --mail-type=BEGIN,END

cd $SLURM_SUBMIT_DIR

module load cp2k/gfortran/7.1
source /ichec/packages/cp2k/gfortran/7.1/setup

ulimit -s unlimited

cp2k.psmp -i inputfile -o outputfile

Notes

It is recommended to use the gfortran version of the cp2k module on Kay.  We have had reports of memory leaks with the intel-compiled version.

Further information on cp2k can be obtained here.