#!/bin/csh -f
#PBS -l nodes=1:ppn=4
#PBS -l walltime=1:00:00
#PBS -l cput=1:00:00
#PBS -m ae
##PBS -M jana.k.shen@ou.edu

set workdir = ~/cphmd
set rundir = $PBSTMPDIR
set rexdir = rex-${NAME}.ph-$PH.theta-$THETA-thetax-$THETAX

cd $rundir
cp $workdir/struct/${pdb}.crd     init.crd
cp $workdir/struct/${pdb}.psf     init.psf
cp $workdir/toppar/setup-gbsw.str  setup.str 

cat $PBS_NODEFILE | sort -u | awk ' { print $1, " 4 ",dirh } ' dirh=$rundir > hostlist

aarex.pl -mp -hosts hostlist -n 500 -charmmlog logfile -par archive,psf=init.psf -temp 4:298:550 -dir ${rexdir} -mdpar param=22x,xpar=par_all22_prot_cmap_phmd.inp,xtop=top_all22_prot_cmap_phmd.inp,lang,langfbeta=5.0,dynoutfrq=500,dyntrfrq=500,dynsteps=500,gb=gbsw,gbswsgamma=0.005,gbswnang=50,scalerad=nina,cutnb=24.0,cutoff=20.0,cuton=20.0,phmdpar=phmd_blank.in,phmdpri=500,phmdph=$PH,phmdbarr=0.0,phmdbartau=0.0,phmdmass=1.E30,phmdderi=deri,phmdtheta=$THETA,phmdthetax=$THETAX -custom setup setup.str init.crd

tar cvf $rexdir.tar $rexdir
cp $rexdir.tar $workdir

exit