CPMD

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

Prerequisites to use CPMD on the cluster system

In order to use CPMD on the cluster system, you need a valid license, which is usually granted free of charge to members of academic institutions for non-profit, non-transferable personal usage after an application on their web site.

After you receive your license, please let us know (cluster-help@luis.uni-hannover.de, please also include your user account name). We will then ask the CPMD consortium to validate your license and thereafter add you to the unix group cpmd that has access to the software.

Using CPMD on the cluster

To list all installed CPMD versions, run module spider cpmd.

If you want to access CPMD version 4.3, you have to load all modules recommended by the command module spider CPMD/4.3:

module load GCC/8.3.0 OpenMPI/3.1.4 CPMD/4.3

In a sample job-script below you will need to set an input file and provide the location to pseudo-potential that are available for download from CPMD website after authentication.

#!/bin/bash -l #SBATCH --job-name=cpmd_job #SBATCH --nodes=2 #SBATCH --ntasks-per-node=20 #SBATCH --mem=120G #SBATCH --time=1:00:00 #SBATCH --mail-user=user@uni-hannover.de #SBATCH --mail-type=END # Compute node the job ran on echo "Job ran on:" $HOSTNAME # Load modules module load GCC/8.3.0 OpenMPI/3.1.4 CPMD/4.3 # Change to work dir cd $SLURM_SUBMIT_DIR CPMD_INPUT=<your input file> CPMD_OUTPUT=cpmd-job-${SLURM_JOB_ID}.log PP_PATH=<path to the location of pseudo-potentials> srun cpmd.x ${CPMD_INPUT} ${PP_PATH} > ${CPMD_OUTPUT}

Further Reading

CPMD home page

CPMD manual

CPMD pseudo-potentials