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.

This is a GPU enabled build, containing both MPI and threadMPI binaries.

It also contains the gmxapi extension for the single precision MPI build.

homepage: https://www.gromacs.org

Available installations¶

GROMACS version	Supported CPU targets	Supported GPU targets	EESSI version	Module
2024.1	`generic`: `aarch64`, `x86_64` Arm: `a64fx`, `neoverse_n1`, `neoverse_v1`, `nvidia/grace` AMD: `zen2`, `zen3`, `zen4` Intel: `haswell`, `skylake_avx512`, `sapphirerapids`, `icelake`, `cascadelake`	(none)	2023.06	`GROMACS/2024.1-foss-2023b`
2024.3	`generic`: `aarch64`, `x86_64` Arm: `a64fx`, `neoverse_n1`, `neoverse_v1`, `nvidia/grace` AMD: `zen2`, `zen3`, `zen4` Intel: `haswell`, `skylake_avx512`, `sapphirerapids`, `icelake`, `cascadelake`	(none)	2023.06	`GROMACS/2024.3-foss-2023b-PLUMED-2.9.2`
2024.3	`generic`: `aarch64`, `x86_64` Arm: `a64fx`, `neoverse_n1`, `neoverse_v1`, `nvidia/grace` AMD: `zen2`, `zen3`, `zen4` Intel: `haswell`, `skylake_avx512`, `sapphirerapids`, `icelake`, `cascadelake`	(none)	2023.06	`GROMACS/2024.3-foss-2023b`
2024.4	`generic`: `aarch64`, `x86_64` Arm: `neoverse_n1`, `neoverse_v1`, `nvidia/grace` AMD: `zen2`, `zen3`, `zen4` Intel: `haswell`, `skylake_avx512`, `sapphirerapids`, `icelake`, `cascadelake`	NVIDIA: `cc70`, `cc80`, `cc90`	2023.06	`GROMACS/2024.4-foss-2023b-CUDA-12.4.0`
2024.4	`generic`: `aarch64`, `x86_64` Arm: `a64fx`, `neoverse_n1`, `neoverse_v1`, `nvidia/grace` AMD: `zen2`, `zen3`, `zen4` Intel: `haswell`, `skylake_avx512`, `sapphirerapids`, `icelake`, `cascadelake`	(none)	2023.06	`GROMACS/2024.4-foss-2023b`
2025.2	`generic`: `aarch64`, `x86_64` Arm: `a64fx`, `neoverse_n1`, `neoverse_v1`, `nvidia/grace` AMD: `zen2`, `zen3`, `zen4` Intel: `haswell`, `skylake_avx512`, `sapphirerapids`, `icelake`, `cascadelake`	(none)	2025.06	`GROMACS/2025.2-foss-2025a`

Extensions¶

Overview of extensions included in GROMACS installations

gmxapi¶

`gmxapi` version	GROMACS modules that include it
0.4.2	`GROMACS/2024.4-foss-2023b-CUDA-12.4.0` `GROMACS/2024.3-foss-2023b` `GROMACS/2024.3-foss-2023b-PLUMED-2.9.2` `GROMACS/2024.4-foss-2023b` `GROMACS/2025.2-foss-2025a`
0.5.0	`GROMACS/2024.1-foss-2023b`