lipcomputing/gromacs-cuda repository overview

⁠Docker and Ansible Role: ansible-role-gromacs

Ansible role to deploy Gromacs with CUDA support

⁠Requirements

Host machine has to have the same version of NVIDIA driver as the one installed in by the playbook

⁠Role Variables

⁠Dependencies

Dependent of https://github.com/LIP-Computing/ansible-role-nvidia⁠ to previously install the nvidia driver

⁠Example Playbook

⁠Example of running the docker

docker run gromacs /bin/bash -c ". /usr/local/bin/GMXRC.sh; gmx -version"

⁠License

GNU GPL v3

⁠Author Information

Mario David: [email protected]⁠

LIP Lisbon: http://www.lip.pt⁠

Indigo DataCloud: https://www.indigo-datacloud.eu/⁠