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#!/bin/bash
#SBATCH --job-name="5JUP_N2_GCU_1to4_GPU"
#SBATCH --output=out1to4
#SBATCH --error=err_1to4
#SBATCH --partition=exx96
#SBATCH -B 1:1:1
#SBATCH --cpus-per-gpu=1
#SBATCH -N 1
export PATH=/share/apps/CENTOS7/gcc/6.5.0/bin:$PATH
export LD_LIBRARY_PATH=/share/apps/CENTOS7/gcc/6.5.0/lib64:$LD_LIBRARY_PATH

### AMBER22 ###
source /share/apps/CENTOS7/amber/amber22/amber.sh

# call Amber22
pmemd.cuda -O -i input_params.in -p file.prmtop -c input_coords.rst -r output_coords.rst -ref reference.rst -o out_info.out -x trajectory -inf timing_info