CPMD

CPMD is available on the following servers.

• Large-Scale Parallel Computing Server
• Parallel Computing and Informatics Server
• Virtual 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

aprun [ -n MPI total tasks ][ -N MPI tasks per node ] -j 1 /work/app/CPMD/current/bin/cpmd.x  < 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 cpmd

DIRNAME=`basename $PBS_O_WORKDIR`
WORKDIR=/work/$USER/$PBS_JOBID
mkdir -p $WORKDIR
cp -raf  $PBS_O_WORKDIR $WORKDIR
cd $WORKDIR/$DIRNAME

aprun -n 36 -N 36 -j 1/work/app/CPMD/current/bin/cpmd.x inp-1 > cpmd.out 2> cpmd.err

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

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

mpirun [ -np MPI total tasks ][ -ppn MPI tasks per node ] -hostfile $PBS_NODEFILE /usr/local/app/CPMD/current/bin/cpmd.x 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 C_002
#PBS -N cpmd

DIRNAME=`basename $PBS_O_WORKDIR`
WORKDIR=/work/$USER/$PBS_JOBID
mkdir -p $WORKDIR
cp -raf  $PBS_O_WORKDIR $WORKDIR
cd $WORKDIR/$DIRNAME

mpirun -np 36 -ppn 36 -hostfile $PBS_NODEFILE /usr/local/app/CPMD/current/bin/cpmd.x inp-1 > cpmd.out 2> cpmd.err

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

Available executables

Execute the commands as follows.

mpirun [ -np MPI total tasks][-ppn MPI tasks per node] -hostfile hostfile /usr/local/app/QuantumESPRESSO/current/bin/pw.x < input file > output file

(Example)

mpirun -np 2 -hostfile hostfile /usr/local/app/QuantumESPRESSO/current/bin/pw.x <cluster4.in > qe.out