#!/bin/csh

set no = $argv[1]
set model = "4wp4_dock_model${no}_wat_rev"
echo $model

bsub -K  -R "span[hosts=1]" -n 4 -o log/ "$LSF_BINDIR/openmpi_wrapper -np 4 $AMBERHOME/exe/pmemd.MPI -O -i ./min1.in -o ./min1.out -p ./$model.parm7 -c ./$model.inpcrd -r ./min1.rst -x min1.nc -ref ./$model.inpcrd"

bsub -K  -R "span[hosts=1]" -n 4 -o log/ "$LSF_BINDIR/openmpi_wrapper -np 4 $AMBERHOME/exe/pmemd.MPI -O -i ./min2.in -o ./min2.out -p ./$model.parm7 -c ./min1.rst -r ./min2.rst -x min2.nc"


bsub -K -n 1 -q GPGPU -o log/ "$AMBERHOME/exe/pmemd.cuda -O -i ./heat.mdin -o ./heat.out -p ./$model.parm7 -c ./min2.rst -r ./heat.rst -x ./heat.nc -ref ./min2.rst"
#bsub -K -R  "span[hosts=1]" -n 4 -o log/ "$LSF_BINDIR/openmpi_wrapper -np 4 $AMBERHOME/exe/pmemd.MPI -O -i ./density.mdin -o ./density.out -c ./heat.rst -p ./$model.parm7 -r ./density.rst -x ./density.nc -ref heat.rst"

exit
