GROMACS 2021.3-foss-2021a-CUDA-11.3.1

There is a newer install of GROMACS

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 2021.3-foss-2021a-CUDA-11.3.1

To load the module for GROMACS 2021.3-foss-2021a-CUDA-11.3.1 please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):

📋 module load GROMACS/2021.3-foss-2021a-CUDA-11.3.1

There is a CPU version of this module: GROMACS 2021.3-foss-2021a

BEAR Apps Version

2021a

Architectures

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

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 0.2.0

More Information

For more information visit the GROMACS website.

Dependencies

This version of GROMACS has a direct dependency on: CUDA/11.3.1 foss/2021a networkx/2.5.1-foss-2021a Python/3.9.5-GCCcore-10.3.0 SciPy-bundle/2021.05-foss-2021a

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
2023.3-foss-2022a	2022a
2023.3-foss-2022a-CUDA-11.7.0	2022a
2021.3-foss-2021a	2021a
2021.3-foss-2021a-CUDA-11.3.1-PLUMED-2.7.2	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 13th January 2022