Wannier90

Wannier90 is available on the following servers.

• Large-Scale Parallel Computing Server
• Accelerator 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/Wannier90/current/wannier90.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 wannier90

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/Wannier90/current/wannier90.x wannier90 > wannier.out 2> wannier.err

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

The argument after executable is an input file name without extension.

Available executables

Create a script file in advance.

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

module switch intel intel/19.1.0

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/Wannier90/current/wannier90.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 A_004 
#PBS -N wannier90 

module switch intel intel/19.1.0

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/Wannier90/current/wannier90.x wannier90 > wannier.out 2> wannier.err

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

The argument after executable is an input file name without extension.