CPMD

Licensing and Access

CPMD is licensed software. All users wishing to access the CPMD package should have a valid CPMD licence (see the CPMD Web Page). Once you have a valid licence please submit a request via SAFE to request access on ARCHER.

Running

To run CPMD you need to add the correct module to your environment.

module add cpmd

The executable is 'cpmd'

Example Job Submission Script

The CPMD job should be run from the directory in which the input files are stored. An example CPMD job submission script is shown below.

#!/bin/bash --login
#PBS -N cpmd_job

# Select 128 nodes (maximum of 3072 cores)
#PBS -l select=128
#PBS -l walltime=01:00:00

# Replace this with your budget code
#PBS -A budget

module add cpmd

# Move to directory that script was submitted from
export PBS_O_WORKDIR=$(readlink -f $PBS_O_WORKDIR)
cd $PBS_O_WORKDIR

aprun -n 3072 cpmd file.in [PP_path] > file.out

See the CPMD Documentation for a guide to running CPMD and a description of the arguments in the submission script above.

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