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ICHEC Software

Information about software packages installed on the ICHEC systems.

CPMD

Versions Installed

Fionn: 4.1

Description

The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.

License

CPMD is copyrighted jointly by IBM Corp and by Max Planck Institute, Stuttgart, and is distributed free of charge to non-profit organizations.

Job Submission Example for 4.1

#!/bin/sh
#PBS -N MyJobName
#PBS -l walltime=00:10:00
#PBS -l nodes=1:ppn=24
#PBS -A MyProjectCode

cd $PBS_O_WORKDIR

export OMP_NUM_THREADS=1
export MKL_NUM_THREADS=$OMP_NUM_THREADS

module load molmodel cpmd/intel/4.1

mpiexec cpmd.x MyInputFile > outfile

Additional Notes

This package is installed as available at download time. Further details are given in the http://www.cpmd.org/.

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