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Amber18 CPU Run on mwgpu Template (Energy Minimization or cpptraj)

#!/bin/bash
#SBATCH --job-name="18mwCPU"
#SBATCH --output=out_18mwCPU
#SBATCH --error=err_18mwCPU
#SBATCH -N 1
#SBATCH --partition=mwgpu
#SBATCH -B 1:1:1
#SBATCH --cpus-per-gpu=1

# env
export PATH=/home/apps/CENTOS7/amber/amber18/bin:$PATH
export LD_LIBRARY_PATH=/home/apps/CENTOS7/amber/amber18/lib:/home/apps/CENTOS7/amber/amber18/lib64:$LD_LIBRARY_PATH
export PATH=/share/apps/openmpi/1.4.4+intel-12/bin:$PATH
export LD_LIBRARY_PATH=/share/apps/openmpi/1.4.4+intel-12/lib:$LD_LIBRARY_PATH

### AMBER18 ###
source /share/apps/CENTOS7/amber/amber18/amber.sh

### JOB-SPECIFIC COMMANDS ###

# Energy Minimization #
#sander.MPI -O -i /home66/kscopino/BIN/N2_SCRIPTS/emin1.in -p /home66/kscopino/MODIFICATIONS/CGU_ALL/TLEAP/5JUP_N2_CGU_ALL_wat.prmtop -c /home66/kscopino/MODIFICATIONS/CGU_ALL/TLEAP/5JUP_N2_CGU_ALL_wat.rst -r 5JUP_N2_CGU_ALL_emin1.rst -ref /home66/kscopino/MODIFICATIONS/CGU_ALL/TLEAP/5JUP_N2_CGU_ALL_wat.rst -o 5JUP_N2_CGU_ALL_emin1.out

# OR #

# cpptraj #
#cpptraj -i cpptraj_test.in

Path to Above Script

/home66/kscopino/AMBER18/BIN/SLURM_EXAMPLES/18mwCPU.sh