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CPMD

Useful links

Licensing and Access

To access this package you must have a valid licence obtained from http://www.cpmd.org. Once you have a valid license you should contact HECToR Helpdesk to be granted access.

Running

The current version of CPMD installed on HECToR is 3.13.2. To access the executables you should load the cpmd module into your environment.

module add cpmd

An example PBS script for running CPMD is shown below (remember to change 'z01' to your own account code): 

#!/bin/bash --login
#PBS -N CPMD
#PBS -l mppwidth=2048
#PBS -l mppnppn=32
#PBS -l walltime=01:00:00
#PBS -A z01

module add cpmd

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

# Set the number of threads to 1
#   This prevents any system libraries from automatically 
#   using threading.
export OMP_NUM_THREADS=1

# Run the code
aprun -n 2048 -N 32 $CPMD/bin/cpmd.x inp-1

Compiling

Compiling CPMD with the PGI compilers is extremely simple. The commands:

module swap PrgEnv-cray PrgEnv-pgi
cd CPMD-3.13.2/SOURCE
make

will make the cpmd.x executable.