3.2. Using APBS with SGE
If you wish to use APBS on the cluster together with SGE scheduling
you can modify and use the following SGE script template:
#!/bin/csh -f
#$ -cwd
#
#$ -N apbs-PARALLEL
#$ -e apbs-PARALLEL.errout
#$ -o apbs-PARALLEL.errout
#
# requesting 8 processors
#$ -pe mpi 8
setenv NCPU 8
echo -n "Running on master node (using $NCPU CPUs): "
hostname
setenv APBSBIN /opt/apbs/bin/apbs
setenv MPIRUN /opt/mpich/intel/bin/mpirun
echo "Starting apbs-PARALLEL calculation ..."
$MPIRUN -v -machinefile $TMPDIR/machines -np $NCPU \
$APBSBIN apbs-PARALLEL.in >& apbs-PARALLEL.out
echo "Done." |