Information about software packages installed on the ICHEC systems.
The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.
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
#PBS -N MyJobName
#PBS -l walltime=00:10:00
#PBS -l nodes=1:ppn=24
#PBS -A MyProjectCode
module load molmodel cpmd/intel/4.1
mpiexec cpmd.x MyInputFile > outfile
This package is installed as available at download time. Further details are given in the http://www.cpmd.org/.