RSDFT

RSDFT is available on the following servers.

• Large-Scale Parallel Computing Server

Create a script file in advance.

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

export MPICH_NO_BUFFER_ALIAS_CHECK=1
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/RSDFT/current/src/rsdft.x > 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 rsdft

export MPICH_NO_BUFFER_ALIAS_CHECK=1
DIRNAME=`basename $PBS_O_WORKDIR`
WORKDIR=/work/$USER/$PBS_JOBID
mkdir -p $WORKDIR
cp -raf  $PBS_O_WORKDIR $WORKDIR
cd $WORKDIR/$DIRNAME 

aprun -n 16 -N 16 -j 1 /work/app/RSDFT/current/src/rsdft.x > rsdft.out 2> rsdft.err

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

Specify MPI tasks as the product of the value of PROCS in fort.1.
(Example)

$ grep PROCS fort.1
PROCS  2 2 4 1 1 1                / process partioning

→ 2*2*4*1*1*1=16