openmm

Description

OpenMM is a high-performance toolkit for molecular simulation. It can be used as an application, a library, or a flexible programming environment. OpenMM includes extensive language bindings for Python, C, C++, and even Fortran. The code is open source and developed on GitHub, licensed under MIT and LGPL.

Versions

• Bell: 7.4.2, 7.7.0

• Negishi: 7.4.2, 7.7.0

Module

You can load the modules by:

module load rocmcontainers
module load openmm

Example job

Warning

Using #!/bin/sh -l as shebang in the slurm job script will cause the failure of some biocontainer modules. Please use #!/bin/bash instead.

To run openmm on our clusters:

#!/bin/bash
#SBATCH -A gpu
#SBATCH -t 1:00:00
#SBATCH -N 1
#SBATCH -n 1
#SBATCH -c 8
#SBATCH --gpus-per-node=1
#SBATCH --job-name=openmm
#SBATCH --mail-type=FAIL,BEGIN,END
#SBATCH --error=%x-%J-%u.err
#SBATCH --output=%x-%J-%u.out

module --force purge
ml rocmcontainers openmm