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22exCPUAmber22 CPU Run on exx96 Template (Energy Minimization or cpptraj) #!/bin/bash #SBATCH --job-name="22exCPU" #SBATCH --output=out_22exCPU #SBATCH --error=err_22exCPU #SBATCH -N 1 #SBATCH --partition=exx96 #SBATCH -B 1:1:1 #SBATCH --cpus-per-gpu=1 # env 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 ### 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.inPath to Above Script /home66/kscopino/AMBER22/BIN/SLURM_EXAMPLES/22exCPU.sh |