#!/bin/bash
#SBATCH --job-name=AniJob
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=4
#SBATCH --gres=gpu:2
#SBATCH --error=AniJob.%J.err
#SBATCH --output=AniJob.%J.out
#SBATCH --partition=gpu
#SBATCH -v

module load namd/2.12/namd-gpu

cd /home/Admin_grp/sudeep/test/Test/locuz_test 


mpirun -np 4 namd2  step4_equilibration_NVT.inp > step4_equilibration_NVT.out