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

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

#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.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 [PSEUDOPOTENTIAL_DIRECTORY] > output_file


CPMD is available for non-profit organisations. To use the software you must request to join software group on 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.

Authors: Yue Sun, Andrey Bliznyuk, Mohsin Ali
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