Background Workflow |
Site /
18exCPUAmber18 CPU Run on exx96 Template (Energy Minimization or cpptraj) #!/bin/bash #SBATCH --job-name="18exCPU" #SBATCH --output=out_18exCPU #SBATCH --error=err_18exCPU #SBATCH -N 1 #SBATCH --partition=exx96 #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.inPath to Above Script /home66/kscopino/BIN/SLURM_EXAMPLES/18exCPU.sh |