#!/bin/bash
#SBATCH --job-name=namd-GPU-Job
#SBATCH --partition=a100        
#SBATCH --gres=gpu:1             
#SBATCH --ntasks=1              
#SBATCH --cpus-per-task=8        
#SBATCH --output=output.out    

module load namd/gpu-3.0.2

namd3 +setcpuaffinity +p8 test.conf > test.log