GROMACS
GROMACS is a versatile package to perform molecular dynamics, i.e. simulate theNewtonian equations of motion for systems with hundreds to millions ofparticles.This is a GPU enabled build, containing both MPI and threadMPI buildsfor both single and double precision.It also contains the gmxapi extension for the single precision MPI buildnext to PLUMED.
Available modules
The overview below shows which GROMACS installations are available per target architecture in the HPCC module system, ordered based on software version (new to old).
To start using GROMACS, load one of these modules using a module load command like:
1 | |
(This data was automatically generated on Thu, 29 May 2025 at 12:00:16 EDT)
| neoverse_v1 | generic | zen2 | zen3 | zen4 | haswell | skylake_avx512 | |
|---|---|---|---|---|---|---|---|
| Grace Nodes | everywhere (except Grace nodes) | amd20 | amd22 | amd24 | intel16 | intel18,amd20-v100,amd21,intel21 | |
| GROMACS/2024.1-foss-2023b | - | - | x | x | - | - | x |
| GROMACS/2023.3-foss-2023a-CUDA-12.1.1-PLUMED-2.9.0 | - | - | - | x | - | - | x |
GROMACS/2024.1-foss-2023b
This is a list of extensions included in the module:
gmxapi-0.5.0
GROMACS/2023.3-foss-2023a-CUDA-12.1.1-PLUMED-2.9.0
This is a list of extensions included in the module:
gmxapi-0.4.2