Amber20 CPU Run on mwgpu Template (Energy Minimization or cpptraj)
#!/bin/bash
#SBATCH --job-name="20mwCPU"
#SBATCH --output=out_20mwCPU
#SBATCH --error=err_20mwCPU
#SBATCH -N 1
#SBATCH --partition=mwgpu
#SBATCH -B 1:1:1
#SBATCH --cpus-per-gpu=1
# env
export PATH=/share/apps/CENTOS7/openmpi/4.0.4/bin:$PATH
export LD_LIBRARY_PATH=/share/apps/CENTOS7/openmpi/4.0.4/lib:$LD_LIBRARY_PATH
export CUDA_HOME=/usr/local/n37-cuda-9.2
export PATH=/usr/local/n37-cuda-9.2/bin:$PATH
export LD_LIBRARY_PATH=/usr/local/n37-cuda-9.2/lib64:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH="/usr/local/n37-cuda-9.2/lib:${LD_LIBRARY_PATH}"
export PATH=/share/apps/CENTOS7/python/3.8.3/bin:$PATH
export LD_LIBRARY_PATH=/share/apps/CENTOS7/python/3.8.3/lib:$LD_LIBRARY_PATH
which nvcc mpirun python
# Amber20
source /usr/local/amber20/amber.sh
### JOB-SPECIFIC COMMANDS ###
# Energy Minimization #
#sander.MPI -O -i /home66/kscopino/BIN_IS_A_MESS_SORRY/N2_SCRIPTS/emin1.in -p /home66/kscopino/AMBER18/MODIFICATIONS/CGU_ALL/TLEAP/5JUP_N2_CGU_ALL_wat.prmtop -c /home66/kscopino/AMBER18/MODIFICATIONS/CGU_ALL/TLEAP/5JUP_N2_CGU_ALL_wat.rst -r 5JUP_N2_CGU_ALL_emin1.rst -ref /home66/kscopino/AMBER18/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/AMBER20/BIN/SLURM_EXAMPLES/20mwCPU.sh
