BEAR Applications: GROMACS 2021.3-foss-2021a-CUDA-11.3.1 (for BlueBEAR, BEARCloud VMs, and CaStLeS VMs)

GROMACS 2021.3-foss-2021a-CUDA-11.3.1

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 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, BEARCloud VMs, and CaStLeS 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

2020a

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, BEARCloud VMs, and CaStLeS VMs). These will be retained in accordance with our Applications Support and Retention Policy.

Version	BEAR Apps Version
2021.3-foss-2021a	2021a
2021.3-foss-2021a-CUDA-11.3.1-PLUMED-2.7.2	2021a
2021.2-iomklc-2020b	2020b
2021.2-iomkl-2020b	2020b
2021.2-fosscuda-2020b	2020b
2021.2-fosscuda-2020a-Python-3.8.2	2020a
2021.2-foss-2020b	2020b
2020.3-fosscuda-2019a	2019a
2019.6-foss-2019b	2019b
2019.2-fosscuda-2019a-PLUMED	2019a
2019.2-foss-2019a-PLUMED	2019a
2018.4-fosscuda-2018b-PLUMED-tMPI	2018b
2018.4-fosscuda-2018b-PLUMED	2018b
2018.4-foss-2018b-PLUMED-tMPI	2018b
2018.4-foss-2018b-PLUMED	2018b
2018.4-foss-2018b	2018b
2018.3-fosscuda-2018b	2018b
2018.3-foss-2018b	2018b

Last modified on 13th January 2022