gromacs

Description:	The ultimate molecular dynamics simulation package
Homepage:	https://www.gromacs.org/
Location:	Portage

Legend:

+ - stable
~ - unstable
M - hardmask

		alpha	amd64	arm	hppa	ia64	m68k	mips	ppc	ppc64	s390	sh	sparc	x86
9999	diff	-	-	-	-	-	-	-	-	-	-	-	-	-
2023.9999	diff	-	-	-	-	-	-	-	-	-	-	-	-	-
2023.2	diff	-	~	-	-	-	-	-	-	-	-	-	-	~
2023.1-r1	diff	-	~	-	-	-	-	-	-	-	-	-	-	~
2022.9999	diff	-	-	-	-	-	-	-	-	-	-	-	-	-
2022.6	diff	-	~	-	-	-	-	-	-	-	-	-	-	~
2022.5-r1	diff	-	~	-	-	-	-	-	-	-	-	-	-	~
2021.7-r1	diff	-	+	~	-	-	-	-	-	-	-	-	-	~
2021.6	diff	-	+	+	-	-	-	-	-	-	-	-	-	~
2020.7-r1	diff	-	+	+	-	-	-	-	-	-	-	-	-	~
2019.6-r3	diff	-	+	+	-	-	-	-	-	-	-	-	-	~
2018.8-r2		-	+	+	-	-	-	-	-	-	-	-	-	~

USE flags

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 (ASIMD) 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
hwloc - Enable HWLoc lib support
lapack - Add support for the virtual/lapack numerical library
lmfit - Use external sci-libs/lmfit
mkl - Use sci-libs/mkl for fft, blas, lapack routines
mpi - Add MPI (Message Passing Interface) layer to the apps that support it
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
python_single_target_python3_10 - Build for Python 3.10 only
python_single_target_python3_11 - Build for Python 3.11 only
python_single_target_python3_9 - Build for Python 3.9 only
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
X - Add support for X11

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