Deprecated: please see new documentation site.


Contents

Introduction

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

Version and availability

The parallel version of CPMD 3.11 is available on Eric.

Usage

To run CPMD through PBS, you need a script like the one below:

#!/bin/sh
#
#PBS -q workq
#PBS -M lyan1@cct.lsu.edu
#PBS -l nodes=2:ppn=4
#PBS -l cput=06:00:00
#PBS -l walltime=06:00:00
#PBS -V
#PBS -o cpmd_test.out
#PBS -e cpmd_test.err
#PBS -N cpmdtest_01
export EXEC=cpmd.x
export EXEC_DIR=/usr/local/packages/cpmd-3.11.1-intel9.1/
export WORK_DIR=~/cpmdtest
export NPROCS=`wc -l $PBS_NODEFILE |gawk '//{print $1}'`
cd $WORK_DIR
/usr/local/packages/mvapich-0.98-intel9.1/bin/mpirun -machinefile \
    $PBS_NODEFILE -np $NPROCS $EXEC_DIR/$EXEC test.in  >  test.out

Then submit it to run:

qsub cpmd_test.pbs

References

CPMD online manual: http://www.cpmd.org/cpmd_on_line_manual.html


Users may direct questions to sys-help@loni.org.

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