Running LOCI-CHEM

 
#!/bin/sh
#Change next line to request processors
#PBS -l nodes=3:ppn=4
##PBS -q default
#PBS -j oe
#PBS -l walltime=48:00:00
cpus=12
code=`which chem`
case=Purdue_injector6_hires
restart=q_hdf5.2000
cd $PBS_O_WORKDIR
lamboot -v
lamnodes C -c
 
date>>run.out

mpirun -np $cpus $code $case $restart < /dev/null   >> run.out

date>>run.out
lamhalt
 
Notes:
  1. The default walltime is 1 hour, so if your code needs to run for longer then you need to specify the wall time. (the walltime in the above case is set to 48 hours)
  2. The code is set to use 12 cpu’s (nodes=3 and ppn=4 so 3*4=12, note that cups=12 must match)