SIESTA
SIESTA is available on the following servers.
Large-Scale Parallel Computing Server
Available executables
Version | Path |
---|---|
4.0 | /work/app/SIESTA/current/Obj/siesta |
4.1.5 | /work/app/SIESTA/siesta-4.1.5/Obj/siesta |
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/SIESTA/current/Obj/siesta < 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 siesta 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/SIESTA/current/Obj/siesta < input.fdf > siesta.out 2> siesta.err cd; if cp -raf $WORKDIR/$DIRNAME $PBS_O_WORKDIR/.. ; then rm -rf $WORKDIR; fi
Parallel Computing and Informatics Server
Available executables
Version | Path | Queue |
---|---|---|
4.0 | /usr/local/app/SIESTA/current/Obj/siesta | C_002 C_004 |
4.1.5 | /usr/local/app/SIESTA/siesta-4.1.5/Obj/siesta | C_002 C_004 |
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/SIESTA/current/Obj/siesta < 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 C_002 #PBS -N siesta 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/SIESTA/current/Obj/siesta < input.fdf > siesta.out 2> siesta.err cd; if cp -raf $WORKDIR/$DIRNAME $PBS_O_WORKDIR/.. ; then rm -rf $WORKDIR; fi
Virtual Server
Available executables
Version | Path |
---|---|
4.0 | /usr/local/app/SIESTA/current/Obj/siesta |
4.1.5 | /usr/local/app/SIESTA/siesta-4.1.5/Obj/siesta |
Execute the commands as follows.
mpirun [ -np MPI total tasks | -ppn MPI tasks per node] -hostfile hostfile /usr/local/app/SIESTA/current/Obj/siesta < input file > output file
(Example)
mpirun -np 2 -hostfile hostfile /usr/local/app/SIESTA/current/Obj/siesta < input.fdf > siesta.out