ALAMODE

ALAMODE is available on the following servers.

• Large-Scale Parallel Computing Server

以下のバージョンが利用可能です。

Create a script file in advance.

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

module load intel
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/work/app/ALAMODE/current/spglib/￥
install_dir/lib
DIRNAME=`basename $PBS_O_WORKDIR`
WORKDIR=/work/$USER/$PBS_JOBID
mkdir -p $WORKDIR
cp -raf  $PBS_O_WORKDIR $WORKDIR
cd $WORKDIR/$DIRNAME

export OMP_NUM_THREADS= parallel number
aprun [ -d parallel number ] -j 1 --cc depth /work/app/ALAMODE/current/anphon/anphon 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 alamode

module load intel
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/work/app/ALAMODE/current/spglib/\
install_dir/lib
DIRNAME=`basename $PBS_O_WORKDIR`
DIRNAME=`basename $PBS_O_WORKDIR`
WORKDIR=/work/$USER/$PBS_JOBID
mkdir -p $WORKDIR
cp -raf  $PBS_O_WORKDIR $WORKDIR
cd $WORKDIR/$DIRNAME

export OMP_NUM_THREADS=36
aprun -d 36 -j 1 --cc depth /work/app/ALAMODE/current/anphon/anphon test.in > anphon.out 2> anphon.err

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

Version 1.3.0 and 1.4.2 of anphon can be executed with MPI + OpenMP.

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

module load intel
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/work/app/ALAMODE/current/spglib/install_dir/lib
DIRNAME=`basename $PBS_O_WORKDIR`
DIRNAME=`basename $PBS_O_WORKDIR`
WORKDIR=/work/$USER/$PBS_JOBID
mkdir -p $WORKDIR
cp -raf $PBS_O_WORKDIR $WORKDIR
cd $WORKDIR/$DIRNAME

export OMP_NUM_THREADS= parallel number
aprun [-n MPI total tasks ] [-d OpenMP threads][-N MPI tasks per node] -j 1 --cc depth /work/app/ALAMODE/alamode-1.3.0/anphon/anphon 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 alamode

module load intel
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/work/app/ALAMODE/current/spglib/install_dir/lib
DIRNAME=`basename $PBS_O_WORKDIR`
DIRNAME=`basename $PBS_O_WORKDIR`
WORKDIR=/work/$USER/$PBS_JOBID
mkdir -p $WORKDIR
cp -raf $PBS_O_WORKDIR $WORKDIR
cd $WORKDIR/$DIRNAME

export OMP_NUM_THREADS=9
aprun -n 4 -d 9 -N 4 -j 1 --cc depth /work/app/ALAMODE/alamode-1.3.0/anphon/anphon test.in > anphon.out 2> anphon.err

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