| Port details on branch 2025Q4 |
- gromacs Compute molecular dynamics
- 2025.3 science
 =2      2025.0_1Version of this port present on the latest quarterly branch. - Maintainer: yuri@FreeBSD.org
- Port Added: 2004-10-19 01:46:50
- Last Update: 2025-10-10 20:00:05
- Commit Hash: bd3fcf9
- People watching this port, also watch:: jdictionary, py311-Automat, py311-python-gdsii, py311-PyOpenGL, p5-Sane
- License: LGPL21
- WWW:
- https://www.gromacs.org
- https://gitlab.com/gromacs/gromacs
- https://github.com/gromacs/gromacs
- Description:
- GROMACS is a versatile package to perform molecular dynamics, i.e.
simulate the Newtonian equations of motion for systems with hundreds to
millions of particles.
  ¦  ¦  ¦  ¦ 
- Manual pages:
-
- pkg-plist: as obtained via:
make generate-plist - USE_RC_SUBR (Service Scripts)
- no SUBR information found for this port
- Dependency lines:
-
- gromacs>0:science/gromacs
- To install the port:
- cd /usr/ports/science/gromacs/ && make install clean
- To add the package, run one of these commands:
- pkg install science/gromacs
- pkg install gromacs
NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above.- PKGNAME: gromacs
- Flavors: there is no flavor information for this port.
- distinfo:
- TIMESTAMP = 1760115187
SHA256 (gromacs-2025.3.tar.gz) = 8bdfca0268f3f10a7ca3c06e59b62f73ea02420c67211c0ff3912f32d7833c65
SIZE (gromacs-2025.3.tar.gz) = 44407119
Packages (timestamps in pop-ups are UTC):
- Dependencies
- NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
- Build dependencies:
-
- boost-libs>=1.44 : devel/boost-libs
- cmake : devel/cmake-core
- ninja : devel/ninja
- pkgconf>=1.3.0_1 : devel/pkgconf
- python3.11 : lang/python311
- perl5>=5.42.r<5.43 : lang/perl5.42
- Runtime dependencies:
-
- perl5>=5.42.r<5.43 : lang/perl5.42
- Library dependencies:
-
- liblmfit.so : math/lmfit
- libmuparser.so : math/muparser
- libfftw3.so : math/fftw3
- libhwloc.so : devel/hwloc2
- libblas.so : math/blas
- liblapack.so : math/lapack
- This port is required by:
- for Libraries
-
- science/votca
Configuration Options:- ===> The following configuration options are available for gromacs-2025.3:
ATLAS=off: Use ATLAS for BLAS and LAPACK
FLOAT=off: Use single instead of double precision
HWLOC=on: Build with HWLOC2, portable hardware locality package
LEGACY=on: Install legacy API
OPENMP=on: Parallel processing support via OpenMP
SIMD=off: Use CPU-specific optimizations
====> Multiprocessing: you have to select exactly one of them
NOMP=off: No multiprocessing support
MPICH=off: Parallel processing support via MPICH
OPENMPI=off: Parallel processing support via Open MPI
THREAD_MPI=on: Build a thread-MPI-based multithreaded version of GROMACS
====> Heterogeneous computing via OpenCL: you have to select exactly one of them
OPENCL_NONE=on: No OpenCL
OPENCL_ICD=off: OpenCL via Installable Client Driver
OPENCL_SYCL=off: OpenCL via the OpenSYCL implementation of SYCL
===> Use 'make config' to modify these settings
- Options name:
- science_gromacs
- USES:
- cmake compiler:c++17-lang pathfix perl5 pkgconfig python:build shebangfix blaslapack
- FreshPorts was unable to extract/find any pkg message
- Master Sites:
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