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
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.