Introduction

OpenMM is a toolkit for molecular simulation. It can be used either as a stand-alone application for running simulations or as a library you call from your own code. It provides a combination of extreme flexibility (through custom forces and integrators), openness, and high performance (especially on recent GPUs) that makes it unique among MD simulation packages.

Running Simulation with AMBER Topology and Restart Files

Preparing Python Virtual Environment

This example is for the openmm/7.7.0 module.

1. Create and actvate Python virtual environment

[name@server ~] ml python
[name@server ~] virtualenv env-parmed
[name@server ~] source env-parmed/bin/activate

2. Install ParmEd and netCDF4 Python modules

(env-parmed)[name@server ~]

Job submission

Below is a job script for a simulation using one A100 GPU.

File : submit_openmm.cuda.sh

#!/bin/bash
#SBATCH -c1 --gpus=1
#SBATCH --mem-per-cpu=4000 --time=1:0:0
# Usage: sbatch $0

module purge
ml StdEnv/2020  gcc/9.3.0  cuda/11.4  openmpi/4.0.3 
ml python/3.8.10 openmm/7.7.0 netcdf/4.7.4 hdf5/1.10.6 mpi4py/3.0.3
source env-parmed/bin/activate

python openmm_input.py