Gentoo Packages

sci-chemistry/gromacs (gentoo)

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Package Information

Description:
The ultimate molecular dynamics simulation package
Homepage:
https://www.gromacs.org/
License:
LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )

Versions

Version EAPI Keywords Slot
9999 8 ~amd64 -arm ~arm64 ~riscv -x86 ~x64-macos 0/9999
2026.9999 8 ~amd64 -arm ~arm64 ~riscv -x86 ~x64-macos 0/2026.9999
2026.1 8 ~amd64 -arm ~arm64 ~riscv -x86 ~x64-macos 0/2026.1
2026.0 8 amd64 -arm arm64 ~riscv -x86 ~x64-macos 0/2026.0
2025.9999 8 ~amd64 -arm ~arm64 ~riscv -x86 ~x64-macos 0/2025.9999
2025.4 8 amd64 -arm ~arm64 ~riscv -x86 ~x64-macos 0/2025.4
2025.3 8 amd64 -arm arm64 ~riscv -x86 ~x64-macos 0/2025.3
2024.6 8 amd64 -arm arm64 ~riscv -x86 ~x64-macos 0/2024.6
2023.5 8 amd64 -arm arm64 ~x86 ~x64-macos 0/2023.5

Metadata

Maintainers

Raw Metadata XML 
<pkgmetadata>
	<maintainer type="person">
		<email>alexxy@gentoo.org</email>
		<name>Alexey Shvetsov</name>
	</maintainer>
	<maintainer type="project">
		<email>sci-chemistry@gentoo.org</email>
		<name>Gentoo Chemistry Project</name>
	</maintainer>
	<use>
		<flag name="build-manual">Build manual instead of downloading it</flag>
		<flag name="clang">Build gromacs with Clang instead of default compiler</flag>
		<flag name="clang-cuda">Use clang for cuda units compilation</flag>
		<flag name="cuda">Enable cuda non-bonded kernels</flag>
		<flag name="double-precision">More precise calculations at the expense of speed</flag>
		<flag name="gmxapi">Add support for gmxapi library</flag>
		<flag name="gmxapi-legacy">Enable installing lagacy headers</flag>
		<flag name="hwloc">Enable HWLoc lib support</flag>
		<flag name="nnpot">Allow to use <pkg>sci-ml/caffe2</pkg> for NN Potentials</flag>
		<flag name="opencl">Enable opencl non-bonded kernels</flag>
		<flag name="single-precision">Single precision version of gromacs (default)</flag>
		<flag name="tng">Enable new trajectory format - tng</flag>
		<flag name="mkl">Use <pkg>sci-libs/mkl</pkg> for fft, blas, lapack routines</flag>
		<flag name="offensive">Enable gromacs partly offensive quotes</flag>
		<flag name="video_cards_intel">Modifies the non-bonded GPU cluster size to 4 in order to enable opencl on Intel integrated graphics</flag>
	</use>
</pkgmetadata>

Lint Warnings

USE Flags

Flag Description 9999 2026.9999 2026.1 2026.0 2025.9999 2025.4 2025.3 2024.6 2023.5
${ACCE_IUSE} ⚠️ ✓ ✓ ✓ ✓ ✓ ✓ ✓ ✓ ✓
blas Add support for the virtual/blas numerical library ✓ ✓ ✓ ✓ ✓ ✓ ✓ ✓ ✓
build-manual Build manual instead of downloading it ✓ ✓ ✓ ✓ ✓ ✓ ✓ ✓ ✓
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 ⊕ ⊕ ⊕ ⊕ ⊕ ⊕ ⊕ ⊕ ⊕
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 <pkg>sci-libs/mkl</pkg> for fft, blas, lapack routines ✓ ✓ ✓ ✓ ✓ ✓ ✓ ✓ ✓
mpi Add MPI (Message Passing Interface) layer to the apps that support it ✓ ✓ ✓ ✓ ✓ ✓ ✓ ✓ ✓
nnpot Allow to use <pkg>sci-ml/caffe2</pkg> 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 ⊕ ⊕ ⊕ ⊕ ⊕ ⊕ ⊕ ⊕ ⊕

Files

Manifest

Type File Size Versions
Unmatched Entries
Type File Size
DIST gromacs-2023.5.tar.gz 42079310 bytes
DIST gromacs-2024.6.tar.gz 42340289 bytes
DIST gromacs-2025.3.tar.gz 44407119 bytes
DIST gromacs-2025.4.tar.gz 44406127 bytes
DIST gromacs-2026.0.tar.gz 45934287 bytes
DIST gromacs-2026.1.tar.gz 45914061 bytes
DIST manual-2023.5.pdf 13579081 bytes
DIST manual-2024.6.pdf 13698340 bytes
DIST manual-2025.3.pdf 13822608 bytes
DIST manual-2025.4.pdf 13827071 bytes
DIST manual-2026.0.pdf 13895142 bytes
DIST manual-2026.1.pdf 13908382 bytes
DIST regressiontests-2023.5.tar.gz 48619605 bytes
DIST regressiontests-2024.6.tar.gz 32776894 bytes
DIST regressiontests-2025.3.tar.gz 32653489 bytes
DIST regressiontests-2025.4.tar.gz 32652577 bytes
DIST regressiontests-2026.0.tar.gz 16580771 bytes
DIST regressiontests-2026.1.tar.gz 16580717 bytes