GROMACS 2023.3-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.

Accessing GROMACS 2023.3-foss-2022a-CUDA-11.7.0

To load the module for GROMACS 2023.3-foss-2022a-CUDA-11.7.0 please use this command on the BEAR systems (BlueBEAR, BEAR Cloud VMs, and CaStLeS VMs):

module load bear-apps/2022a
module load GROMACS/2023.3-foss-2022a-CUDA-11.7.0

There is a CPU version of this module: GROMACS 2023.3-foss-2022a

BEAR Apps Version

2022a

Architectures

EL8-icelake (GPUs: NVIDIA A100, NVIDIA A30)

The listed architectures consist of two part: OS-CPU. The OS used is represented by EL and there are several different processor (CPU) types available on BlueBEAR. More information about the processor types on BlueBEAR is available on the BlueBEAR Job Submission page.

Extensions

  • gmxapi 0.4.2

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 the BEAR systems (BlueBEAR, BEAR Cloud VMs, and CaStLeS VMs). These will be retained in accordance with our Applications Support and Retention Policy.

Last modified on 14th November 2023