#!/bin/bash
#PBS -N mmpbsa-2yng
#PBS -q gpu
#PBS -l nodes=1:ppn=1:gpus=1:exclusive_process
#PBS -l walltime=72:00:00
#PBS -V
#PBS -k oe

echo $CUDA_VISIBLE_DEVICES

export CUDA_VISIBLE_DEVICES=`cat $PBS_GPUFILE | awk -F"-gpu" '{ printf A$2;A=","}'`

cd /cbio/jclab/projects/collab/suri/ramesh/2yng-1

export AMBERHOME=/cbio/jclab/projects/collab/amber14
#Run MD using GPU AMBER.

#$AMBERHOME/bin/MMPBSA.py.MPI -O -i mmpbsa.in -o mmpbsa.dat -sp com_solvated.top -cp com.top -rp rec.top -lp LIG.top -y md.mdcrd > mmpbsa.log
$AMBERHOME/bin/MMPBSA.py.MPI -O -i mmpbsa.in -o mmpbsa_dry.dat -sp stripped.com_solvated.top -cp com.top -rp rec.top -lp LIG.top -y md_dry.mdcrd > mmpbsa_dry.log
