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subhajitroy/gromacs

By subhajitroy

•Updated 7 months ago

GROMACS 2025.0 with CUDA, OpenMPI, and OpenMP on Ubuntu 24.04.

Image
Data science
0

320

subhajitroy/gromacs repository overview

⁠GROMACS (CUDA + MPI + OpenMP) on Ubuntu 24.04

This image provides a GPU-enabled build of GROMACS 2025.0 compiled from source with CUDA, OpenMPI, and OpenMP support.

⁠Image details

  • Base image: nvidia/cuda:12.8.1-devel-ubuntu24.04 (known-good for this setup)
  • GROMACS version: 2025.0
  • GPU backend: CUDA (GMX_GPU=CUDA)
  • MPI: OpenMPI enabled (GMX_MPI=ON, GMX_THREAD_MPI=OFF)
  • OpenMP: enabled (GMX_OPENMP=ON)
  • FFTW: system FFTW (GMX_BUILD_OWN_FFTW=OFF)
  • SIMD: AVX2_256 (build-time configurable)
  • Install path: /usr/local/gromacs
  • Default command: bash

⁠Quick start

docker pull subhajitroy/gromacs:latest
docker run --rm -it --gpus all subhajitroy/gromacs:latest bash
gmx_mpi --version

## Build arguments

You can rebuild with custom values:

docker build \
  --build-arg CUDA_BASE_IMAGE=nvidia/cuda:12.8.1-devel-ubuntu24.04 \
  --build-arg GMX_VERSION=2025.0 \
  --build-arg GMX_SIMD=AVX2_256 \
  -t subhajitroy/gromacs:custom .

## Notes

- CUDA 13.1.1 was attempted but may fail linking for this build; CUDA 12.8.1 is the default stable base.
- If your CPU does not support AVX2, rebuild with a lower SIMD target.


Optional short tagline (if needed):
`GROMACS 2025.0 with CUDA, OpenMPI, and OpenMP on Ubuntu 24.04 (CUDA 12.8.1 base).`

Tag summary

Content type

Image

Digest

sha256:567555f19…

Size

5.1 GB

Last updated

7 months ago

docker pull subhajitroy/gromacs