#!/bin/csh
#PBS -l ncpus=8
#PBS -l walltime=30:00
#PBS -o charmm.out
#PBS -j oe
#PBS -q debug

set echo

cd $HOME/charmm

set exe=/usr/local/packages/charmm/c34b2/exec/altix/charmm

set inp=./pme_p21a.inp
set out=./pme_p21.${PBS_NCPUS}_altix


mpirun -np $PBS_NCPUS  ${exe} < ${inp} > ${out}