CPMD

General
The CPMD code is a parallelized plane wave/pseudopotential implementation of density functional theory, particularly designed for ab-initio molecular dynamics. See the official homepage for details.

CPMD is copyrighted jointly by IBM Corp and by Max Planck Institute, Stuttgart, and is distributed free of charge to non-profit organizations. It is used world wide by more than 6000 users.

Policy
The CPMD program is distributed free of charge to individuals in non-profit organizations after a license agreement has been signed. The license is personal so before you are granted access to the NSC installed binaries you must first sign a personal license. After you acquired a license, send an e-mail to support@nsc.liu.se

Program citation
Publications of results obtained with CPMD should acknowledge its use by an appropriate citation of the following kind:

CPMD, Copyright IBM Corp 1990-2006, Copyright MPI für Festkörperforschung Stuttgart 1997-2001

Manual
A manual is available on the official homepage .

Essentials
To run CPMD one has to provide it with one input file which typically contains information about the atomic coordinates, choice of pseudo-potentials, etc. In order to run CPMD one executes the program binary with two arguments: the name of the input file and the directory containing the pseudo-potentials:

cpmd input_file pp_lib_path

The output from the program is written to standard output and may be re-directed in the regular unix manner using ">".

Resource specifics

• Neolith

CPMD on Neolith
To run CPMD on Neolith with use of 2 nodes (a total of 16 cores) for 1 hour, submit the shell script below to the queue (the submit command is: sbatch scriptname). The input files xxxx.inp is assumed to be located in the submit directory. Temporary files created by the program are placed on the node local disk named /scratch/local in order not to slow down the network file system, and the temporary files are removed after the calculation is completed. See output file.

#!/bin/bash
#SBATCH -N 2
#SBATCH -t 1:00:00
#SBATCH -U name_of_account


CPMD=/software/apps/cpmd/3.11.1/bin/cpmd.x
PP_LIB=/software/apps/cpmd/3.11.1/PP_LIBRARY

job=test

WRKDIR=$(pwd)
cd /scratch/local
cp $WRKDIR/$job.inp .

time mpprun $CPMD $job.inp $PP_LIB > $WRKDIR/$job.out

#
# End of script
#