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

Licence requirements

CPMD is available for non-profit organisations. To use the software you must request to join software group on https://my.nci.org.au if you wish to request access. You will have to confirm that you have registered for a licence and activated your account at CPMD licence Application and let us know your cpmd userid.

How to use

Once you have been given permission to use CPMD, to enable it in your environment do:

 $ module load cpmd/4.3

For more details on using modules see our software applications guide.

To run one of the example tests, copy one of the input files into your home area. Create a pbs script file for the job, called pbs_cpmd_test

#!/bin/bash
 
#PBS -l walltime=1:00:00
#PBS -l mem=600mb
#PBS -l software=cpmd
#PBS -l ncpus=4
#PBS -l wd
 
# Load module, always specify version number.
module load cpmd/4.3
 
# Must include `#PBS -l storage=scratch/ab12+gdata/yz98` if the job
# needs access to `/scratch/ab12/` and `/g/data/yz98/`
 
mpirun -np $PBS_NCPUS cpmd.x file.in > file.out

The program will understand environment variables CPMD_PP_LIBRARY_PATH and PP_LIBRARY_PATH for the pseudopotential library. See cpmd program manual.

Type qsub pbs_cpmd_test to submit the job.

To generalise the script further you could use 

mpirun cpmd.x file.in [PSEUDOPOTENTIAL_DIRECTORY] > output_file


Authors: Yue Sun, Andrey Bliznyuk, Mohsin Ali

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