GROMACS 2023.1-foss-2022a-CUDA-11.7.0
GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. This is a GPU enabled build, containing both MPI and threadMPI builds. It also contains the gmxapi extension for the single precision MPI build.Accessing GROMACS 2023.1-foss-2022a-CUDA-11.7.0
To load the module for GROMACS 2023.1-foss-2022a-CUDA-11.7.0 please use this command on Baskerville:
📋
module load bask-apps/live
module load GROMACS/2023.1-foss-2022a-CUDA-11.7.0
Bask Apps Env
Extensions
- gmxapi 0.4.0
More Information
For more information visit the GROMACS website.
Dependencies
This version of GROMACS has a direct dependency on: CUDA/11.7.0 foss/2022a networkx/2.8.4-foss-2022a Python/3.10.4-GCCcore-11.3.0 SciPy-bundle/2022.05-foss-2022a UCX-CUDA/1.12.1-GCCcore-11.3.0-CUDA-11.7.0
Other Versions
These versions of GROMACS are available on Baskerville. These will be retained in accordance with our Applications Support and Retention Policy.
| Version | Bask Apps Env |
|---|---|
| 2021.2-fosscuda-2020b | live |
| 2021.2-fosscuda-2020b | test |
Last modified on 25th May 2023