VASP

VASP is available on the following servers.

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

Available executables

Executables linked with Wannier90 are also available.

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/VASP5/current/bin/vasp_std > 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 vasp

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/VASP5/current/bin/vasp_std > vasp.out 2> vasp.err

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

Available executables

VASP 6.1.1 and VASP 6.1.2 executables linked with Wannier90 are also available.

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/VASP5/current/bin/vasp_gpu > output file 2> error file

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

(Example) Accelerator Server

#!/bin/sh
#PBS -l select=1
#PBS -q A_004
#PBS -N vasp

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

mpirun -np 10 -ppn 10 -hostfile $PBS_NODEFILE /usr/local/app/VASP5/current/bin/vasp_gpu > vasp.out 2> vasp.err

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

(Example) Accelerator Server(VASP6.2.1 OpenACC+Standard ver.)

#!/bin/sh
#PBS -l select=1
#PBS -q A_004
#PBS -N vasp

module switch cudatoolkit/9.0.176 cudatoolkit/10.2.89
module load nvhpc

export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_x86_64/20.9/compilers/extras/qd/lib:${LD_LIBRARY_PATH}
export NO_STOP_MESSAGE=yes

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

mpirun -np 10 -hostfile $PBS_NODEFILE /usr/local/app/VASP6/vasp.6.2.1_acc/bin/vasp_std > vasp.out 2> vasp.err

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

Available executables

VASP 6.1.1, VASP 6.1.2, VASP 6.2.1, VASP 6.3.0, VASP 6.3.2 and VASP 6.4.2 executables linked with Wannier90 are also available.

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/VASP5/current/bin/vasp_gpu > output file 2> error file

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

(Example)excluding non-collinear ver.

#!/bin/sh
#PBS -l select=1
#PBS -q C_002
#PBS -N vasp

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/VASP4/current/vasp > vasp.out 2> vasp.err

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

(Example)non-collinear ver.

#!/bin/sh
#PBS -l select=1
#PBS -q C_002
#PBS -N vasp

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/VASP5/current/bin/vasp_ncl > vasp.out 2> vasp.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/VASP4/current/vasp

(Example)

mpirun -np 2 -hostfile hostfile  /usr/local/app/VASP4/current/vasp