GROMACS 2024.2-foss-2023a-CUDA-12.1.1
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 2024.2-foss-2023a-CUDA-12.1.1
To load the module for GROMACS 2024.2-foss-2023a-CUDA-12.1.1 please use this command on Baskerville:
📋
module load bask-apps/live
module load GROMACS/2024.2-foss-2023a-CUDA-12.1.1
Bask Apps Env
Extensions
- gmxapi 0.5.0
More Information
For more information visit the GROMACS website.
Dependencies
This version of GROMACS has a direct dependency on: CUDA/12.1.1 foss/2023a mpi4py/3.1.4-gompi-2023a networkx/3.1-gfbf-2023a NVHPC/23.7-CUDA-12.1.1 OpenMPI/4.1.5-GCC-12.3.0 Python/3.11.3-GCCcore-12.3.0 SciPy-bundle/2023.07-gfbf-2023a UCX-CUDA/1.14.1-GCCcore-12.3.0-CUDA-12.1.1
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 |
|---|---|
| 2023.1-foss-2022a-CUDA-11.7.0 | live |
| 2021.2-fosscuda-2020b | live |
| 2021.2-fosscuda-2020b | test |
Last modified on 27th January 2025