Gentoo Packages

sci-chemistry/gromacs (gentoo)

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Install

Install this package:

emerge -a sci-chemistry/gromacs

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
2026.4 8 ~amd64 -arm ~arm64 ~riscv -x86 ~x64-macos 0/2026.4
2026.3 8 ~amd64 -arm ~arm64 ~riscv -x86 ~x64-macos 0/2026.3
2026.2 8 amd64 -arm arm64 ~riscv -x86 ~x64-macos 0/2026.2
2025.5 8 ~amd64 -arm ~arm64 ~riscv -x86 ~x64-macos 0/2025.5
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>
	</use>
</pkgmetadata>

Lint Warnings

USE Flags

Manage flags for this package: euse -i <flag> -p sci-chemistry/gromacs | euse -E <flag> -p sci-chemistry/gromacs | euse -D <flag> -p sci-chemistry/gromacs

Flag Description 9999 2026.9999 2026.4 2026.3 2026.2 2025.5 2025.4 2025.3 2024.6 2023.5
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 ✓ ✓ ✓ ✓ ✓ ✓ ✓ ✓ ✓ ✓
cpu_flags_arm_neon Use the NEON instruction set ✓ ✓ ✓ ✓ ✓ ✓ ✓ ✓ ✓ ✓
cpu_flags_x86_avx Adds support for Advanced Vector Extensions instructions ✓ ✓ ✓ ✓ ✓ ✓ ✓ ✓ ✓ ✓
cpu_flags_x86_avx2 Adds support for Advanced Vector Extensions 2 instructions ✓ ✓ ✓ ✓ ✓ ✓ ✓ ✓ ✓ ✓
cpu_flags_x86_avx512f Adds support for AVX-512 Foundation instructions ✓ ✓ ✓ ✓ ✓ ✓ ✓ ✓ ✓ ✓
cpu_flags_x86_fma4 Use the Fused Multiply Add 4 instruction set ✓ ✓ ✓ ✓ ✓ ✓ ✓ ✓ ✓ ✓
cpu_flags_x86_sse2 Use the SSE2 instruction set ✓ ✓ ✓ ✓ ✓ ✓ ✓ ✓ ✓ ✓
cpu_flags_x86_sse4_1 Enable SSE4.1 instruction support ✓ ✓ ✓ ✓ ✓ ✓ ✓ ✓ ✓ ✓
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
DIST gromacs-2023.5.tar.gz 42079310 bytes 2023.5
DIST gromacs-2024.6.tar.gz 42340289 bytes 2024.6
DIST gromacs-2025.3.tar.gz 44407119 bytes 2025.3
DIST gromacs-2025.4.tar.gz 44406127 bytes 2025.4
DIST gromacs-2025.5.tar.gz 44370188 bytes 2025.5
DIST gromacs-2026.2.tar.gz 45943914 bytes 2026.2
DIST gromacs-2026.3.tar.gz 45914529 bytes 2026.3
DIST gromacs-2026.4.tar.gz 45967942 bytes 2026.4
DIST manual-2023.5.pdf 13579081 bytes 2023.5
DIST manual-2024.6.pdf 13698340 bytes 2024.6
DIST manual-2025.3.pdf 13822608 bytes 2025.3
DIST manual-2025.4.pdf 13827071 bytes 2025.4
DIST manual-2025.5.pdf 13832620 bytes 2025.5
DIST manual-2026.2.pdf 13913299 bytes 2026.2
DIST manual-2026.3.pdf 13920183 bytes 2026.3
DIST manual-2026.4.pdf 13930830 bytes 2026.4
DIST regressiontests-2023.5.tar.gz 48619605 bytes 2023.5
DIST regressiontests-2024.6.tar.gz 32776894 bytes 2024.6
DIST regressiontests-2025.3.tar.gz 32653489 bytes 2025.3
DIST regressiontests-2025.4.tar.gz 32652577 bytes 2025.4
DIST regressiontests-2025.5.tar.gz 32652603 bytes 2025.5
DIST regressiontests-2026.2.tar.gz 16580813 bytes 2026.2
DIST regressiontests-2026.3.tar.gz 16580747 bytes 2026.3
DIST regressiontests-2026.4.tar.gz 16580781 bytes 2026.4
Unmatched Entries
Type File Size