OpenMX
Large-Scale Parallel Computing Server
Available executables
Version | Path |
---|---|
3.8 | /work/app/OpenMX/current |
3.9.1 | /work/app/OpenMX/openmx3.9.1 |
3.9.2 | /work/app/OpenMX/openmx3.9.2 |
3.9.9 | /work/app/OpenMX/openmx3.9.9 |
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/OpenMX/current/source/openmx 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 openmx 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/OpenMX/current/source/openmx C60.dat > C60.out 2> C60.err cd; if cp -raf $WORKDIR/$DIRNAME $PBS_O_WORKDIR/.. ; then rm -rf $WORKDIR; fi