WIEN2k

WIEN2k 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

export SCRATCH=$WORKDIR/$DIRNAME
export TMPDIR=$WORKDIR/$DIRNAME
export WIENROOT=/work/app/WIEN2k/current
export PATH=$WIENROOT:$PATH
module load intel

aprun -b -d parallel number -j 1 --cc depth wien2k Script Option > 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 wien2k

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

export SCRATCH=$WORKDIR/$DIRNAME
export TMPDIR=$WORKDIR/$DIRNAME 
export WIENROOT=/work/app/WIEN2k/current
export PATH=$WIENROOT:$PATH
module load intel

aprun -b -d 36 -j 1 --cc depth run_lapw -p -cc 0.0001 -NI > wien2k.out 2> wien2k.err

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

You can use k-Point parallelization by using -p option in script file and set up .machines file in the current work directory.

(Example)

$ cat .machines
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
granularity:1
extrafine:1

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 SCRATCH=$WORKDIR/$DIRNAME 
export TMPDIR=$WORKDIR/$DIRNAME
export WIENROOT=/usr/local/app/WIEN2k/current
export PATH=$WIENROOT:$PATH

wien2k Script Option > 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 wien2k

DIRNAME=`basename $PBS_O_WORKDIR`
WORKDIR=/work/$USER/$PBS_JOBID
mkdir -p $WORKDIR
cp -raf  $PBS_O_WORKDIR $WORKDIR
cd $WORKDIR/$DIRNAME
export SCRATCH=${PBS_O_WORKDIR}
export TMPDIR=$WORKDIR/$DIRNAME
export WIENROOT=/usr/local/app/WIEN2k/current
export PATH=$WIENROOT:$PATH

run_lapw -p -cc 0.0001 -NI > wien2k.out 2> wien2k.err

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

You can use k-Point parallelization by using -p option in script file and set up .machines file in the current work directory.

$ cat .machines
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
granularity:1
extrafine:1

WIEN2k is available for users who have a license. If you have the license and want to use WIEN2k, contact our center. After checking the license, WIEN2k is ready for you.

Available executables

Execute the commands as follows.

export SCRATCH=/work-nfs/$USER/scratch
export WIENROOT=/usr/local/app/WIEN2k/current
export PATH=$WIENROOT:$PATH

wien2k Script Option

(Example)

export SCRATCH=/work-nfs/$USER/scratch
export WIENROOT=/usr/local/app/WIEN2k/current
export PATH=$WIENROOT:$PATH

run_lapw -cc 0.0001 -NI