CP2K

CP2K is available on the following servers.

• Large-Scale Parallel Computing Server

Available executables

Create a script file in advance.

#!/bin/sh
#PBS -l select=nodes
#PBS -q queue
#PBS -N jobname

DIRNAME=`basename $PBS_O_WORKDIR`
WORKDIR=/work/$USER/$PBS_JOBID
mkdir -p $WORKDIR
cp -raf  $PBS_O_WORKDIR $WORKDIR
cd $WORKDIR/$DIRNAME 
export CP2K_DATA_DIR=/work/app/CP2K/current/data

aprun [ -n MPI total tasks ][ -N MPI tasks per node ] -j 1 /work/app/CP2K/current/exe/CRAY-XC50-cce/cp2k.popt input file > output file 2> error file

cd; if cp -raf $WORKDIR/$DIRNAME $PBS_O_WORKDIR/.. ; then rm -rf $WORKDIR; fi

(Example)

#!/bin/sh
#PBS -l select=1
#PBS -q P_016
#PBS -N cp2k

DIRNAME=`basename $PBS_O_WORKDIR`
WORKDIR=/work/$USER/$PBS_JOBID
mkdir -p $WORKDIR
cp -raf  $PBS_O_WORKDIR $WORKDIR
cd $WORKDIR/$DIRNAME 
export CP2K_DATA_DIR=/work/app/CP2K/current/data

aprun -n 36 -N 36 -j 1 /work/app/CP2K/current/exe/CRAY-XC50-cce/cp2k.popt H2O-32.inp > cp2k.out 2> cp2k.err

cd; if cp -raf $WORKDIR/$DIRNAME $PBS_O_WORKDIR/.. ; then rm -rf $WORKDIR; fi