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