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→Parallel MMPBSA job
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#SBATCH --mem-per-cpu=4000 | #SBATCH --mem-per-cpu=4000 | ||
#SBATCH --time=1:00:00 | #SBATCH --time=1:00:00 | ||
module purge | |||
module load StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 amber/20.9-20.15 scipy-stack | module load StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 amber/20.9-20.15 scipy-stack | ||
srun MMPBSA.py.MPI -O -i mmpbsa.in -o mmpbsa.dat -sp solvated_complex.parm7 -cp complex.parm7 -rp receptor.parm7 -lp ligand.parm7 -y trajectory.nc | srun MMPBSA.py.MPI -O -i mmpbsa.in -o mmpbsa.dat -sp solvated_complex.parm7 -cp complex.parm7 -rp receptor.parm7 -lp ligand.parm7 -y trajectory.nc | ||