GROMACS 2026.2-foss-2025b-CUDA-12.9.1

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.

Accessing GROMACS 2026.2-foss-2025b-CUDA-12.9.1

To load the module for GROMACS 2026.2-foss-2025b-CUDA-12.9.1 please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):

📋 module load bear-apps/2025b module load GROMACS/2026.2-foss-2025b-CUDA-12.9.1

There is a CPU version of this module: GROMACS 2026.2-foss-2025b

BEAR Apps Version

2025b

Architectures

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

The listed architectures consist of two parts: 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 0.5.0a1

More Information

For more information visit the GROMACS website.

Dependencies

This version of GROMACS has a direct dependency on: CUDA/12.9.1 foss/2025b hwloc-CUDA/2.12.1-GCCcore-14.3.0-CUDA-12.9.1 mpi4py/4.1.0-gompi-2025b networkx/3.5-gfbf-2025b Python/3.13.5-GCCcore-14.3.0 SciPy-bundle/2025.07-gfbf-2025b UCX-CUDA/1.19.0-GCCcore-14.3.0-CUDA-12.9.1

Other Versions

These versions of GROMACS are available on the BEAR systems (BlueBEAR and BEAR Cloud VMs). These will be retained in accordance with our Applications Support and Retention Policy.

Version	BEAR Apps Version
2026.2-foss-2025b	2025b
2023.3-foss-2022a-CUDA-11.7.0	2022a
2023.3-foss-2022a	2022a
2021.3-foss-2021a-CUDA-11.3.1-PLUMED-2.7.2	2021a
2021.3-foss-2021a-CUDA-11.3.1	2021a
2021.3-foss-2021a	2021a
2021.2-iomkl-2020b	2020b
2021.2-foss-2020b	2020b
2019.6-foss-2019b	2019b
2019.2-foss-2019a-PLUMED	2019a
2018.4-foss-2018b-PLUMED-tMPI	2018b
2018.4-foss-2018b-PLUMED	2018b
2018.4-foss-2018b	2018b
2018.3-foss-2018b	2018b

Last modified on 8th September 2026