GROMACS 2021.2-fosscuda-2020b

There is a newer version 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 2021.2-fosscuda-2020b

To load the module for GROMACS 2021.2-fosscuda-2020b please use this command on the BEAR systems (BlueBEAR, BEARCloud VMs, and CaStLeS VMs):

module load GROMACS/2021.2-fosscuda-2020b

There is a CPU version of this module: GROMACS 2021.2-foss-2020b

BEAR Apps Version

2020b

Architectures

EL8-haswell (GPUs: NVIDIA P100)

The listed architectures consist of two part: OS-CPU.

  • BlueBEAR: The OS used on BlueBEAR 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.
  • BEAR and CaStLeS Cloud VMs: These VMs can have one of two OSes. Those with access to a BEAR Cloud or CaStLeS VM should check that the listed architectures for an application include the OS of VM being used. The VMs, irrespective of OS, will use the haswell CPU type.

Extensions

  • gmxapi 0.2.0

More Information

For more information visit the GROMACS website.

Dependencies

This version of GROMACS has a direct dependency on: fosscuda/2020b networkx/2.5-fosscuda-2020b Python/3.8.6-GCCcore-10.2.0 SciPy-bundle/2020.11-fosscuda-2020b

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.

Last modified on 1st June 2021