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: mariojmdavid@gmail.com

LIP Lisbon: http://www.lip.pt

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