CRYSTAL
CRYSTAL 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 module load intel module load ccm DIRNAME=`basename $PBS_O_WORKDIR` WORKDIR=/work/$USER/$PBS_JOBID mkdir -p $WORKDIR cp -raf $PBS_O_WORKDIR $WORKDIR cd $WORKDIR/$DIRNAME source /work/app/Crystal/current/utils17/cry17.bashrc runmpi17 MPI total tasks 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 crystal module load intel module load ccm DIRNAME=`basename $PBS_O_WORKDIR` WORKDIR=/work/$USER/$PBS_JOBID mkdir -p $WORKDIR cp -raf $PBS_O_WORKDIR $WORKDIR cd $WORKDIR/$DIRNAME source /work/app/Crystal/current/utils17/cry17.bashrc runmpi17 36 test11 > crystal.out 2> crystal.err cd; if cp -raf $WORKDIR/$DIRNAME $PBS_O_WORKDIR/.. ; then rm -rf $WORKDIR; fi
Parallel Computing and Informatics Server
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 source /usr/local/app/Crystal/current/utils17/cry17.bashrc runmpi17 MPI tasks inputfile > 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 crystal DIRNAME=`basename $PBS_O_WORKDIR` WORKDIR=/work/$USER/$PBS_JOBID mkdir -p $WORKDIR cp -raf $PBS_O_WORKDIR $WORKDIR cd $WORKDIR/$DIRNAME source /usr/local/app/Crystal/current/utils17/cry17.bashrc runmpi17 36 test11 > crystal.out 2> crystal.err cd; if cp -raf $WORKDIR/$DIRNAME $PBS_O_WORKDIR/.. ; then rm -rf $WORKDIR; fi
Virtual Server
Execute the commands as follows.
source /usr/local/app/Crystal/current/utils17/cry17.bashrc runmpi17 MPI tasks input file
(Example)
source /usr/local/app/Crystal/current/utils17/cry17.bashrc runmpi17 2 test11