Available in
| Overlay | Newest | Ebuilds | Last activity | |
|---|---|---|---|---|
| gentoo gitweb ↗ | 2026.3 | 8 | 16 h | details › |
Versions & arches
| Version | Overlay | amd64 | arm64 | x86 | riscv | arm | x64-macos | Committed | |
|---|---|---|---|---|---|---|---|---|---|
| 9999 LIVE | gentoo | follows upstream — no keywords | — | view · download · history ↗ | |||||
| 2026.9999 LIVE | gentoo | follows upstream — no keywords | — | view · download · history ↗ | |||||
| 2026.3 | gentoo | amd64 testing | arm64 testing | x86 masked | riscv testing | arm masked | x64-macos testing | — | view · download · history ↗ |
| 2026.2 | gentoo | amd64 stable | arm64 stable | x86 masked | riscv testing | arm masked | x64-macos testing | — | view · download · history ↗ |
| 2025.4 | gentoo | amd64 stable | arm64 testing | x86 masked | riscv testing | arm masked | x64-macos testing | — | view · download · history ↗ |
| 2025.3 | gentoo | amd64 stable | arm64 stable | x86 masked | riscv testing | arm masked | x64-macos testing | — | view · download · history ↗ |
| 2024.6 | gentoo | amd64 stable | arm64 stable | x86 masked | riscv testing | arm masked | x64-macos testing | — | view · download · history ↗ |
| 2023.5 | gentoo | amd64 stable | arm64 stable | x86 testing | riscv untested | arm masked | x64-macos testing | — | view · download · history ↗ |
Use flags of 2026.3
- blas Add support for the virtual/blas numerical library
- clang Build gromacs with Clang instead of default compiler
- clang-cuda Use clang for cuda units compilation
- cuda Enable cuda non-bonded kernels
- +custom-cflags Build with user-specified CFLAGS (unsupported)
- +doc Add extra documentation (API, Javadoc, etc). It is recommended to enable per package instead of globally
- build-manual Build manual instead of downloading it
- double-precision More precise calculations at the expense of speed
- +fftw Use FFTW library for computing Fourier transforms
- +gmxapi Add support for gmxapi library
- +gmxapi-legacy Enable installing lagacy headers
- hdf5 Add support for the Hierarchical Data Format v5
- +hwloc Enable HWLoc lib support
- lapack Add support for the virtual/lapack numerical library
- mkl Use sci-libs/mkl for fft, blas, lapack routines
- mpi Add MPI (Message Passing Interface) layer to the apps that support it
- nnpot Allow to use sci-ml/caffe2 for NN Potentials
- +offensive Enable gromacs partly offensive quotes
- opencl Enable opencl non-bonded kernels
- openmp Build support for the OpenMP (support parallel computing), requires >=sys-devel/gcc-4.2 built with USE="openmp"
- +python Add optional support/bindings for the Python language
- +single-precision Single precision version of gromacs (default)
- test Enable dependencies and/or preparations necessary to run tests (usually controlled by FEATURES=test but can be toggled independently)
- +threads Add threads support for various packages. Usually pthreads
- +tng Enable new trajectory format - tng
10 expansion flags (python targets, ABIs, cpu flags…)
- cpu_flags_x86_sse2
- cpu_flags_x86_sse4_1
- cpu_flags_x86_fma4
- cpu_flags_x86_avx
- cpu_flags_x86_avx2
- cpu_flags_x86_avx512f
- cpu_flags_arm_neon
- python_single_target_python3_12
- python_single_target_python3_13
- python_single_target_python3_14
Runtime dependencies of 2026.3
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blas?
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cuda?
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opencl?
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openmp?
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fftw?
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hdf5?
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hwloc?
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lapack?
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mkl?
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mpi?
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nnpot?
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python_single_target_python3_12?
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python_single_target_python3_13?
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python_single_target_python3_14?
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