GROMACS is a package to perform molecular dynamics computer
simulations.
This package contains bash completion support for gromacs.
Provides
Requires
License
Apache-2.0 AND LGPL-2.1-or-later AND BSD-3-Clause
Changelog
* Tue May 06 2025 Atri Bhattacharya <badshah400@gmail.com>
- Update to version 2025.1:
* Fix failing to build with AdaptiveCpp and HeFFTe due to
incomplete refactoring.
* Silence compiler warning when building with ARM SVE.
* Fix CMake issues when building with Plumed
* Correctly suggest NEON over SVE for CPU builds on Neoverse-v2
at run time
- Changes from version 2025.0:
- Too many to list, see
<https://manual.gromacs.org/2025.0/release-notes/index.html>.
- Bump so version in shared library to keep up with upstream.
* Fri Feb 02 2024 Christoph Junghans <junghans@votca.org>
- Aarch64: fix tests and enable neon support
- Tests have race condition, run them serially
* Thu Feb 01 2024 Christoph Junghans <junghans@votca.org>
- Update to 2024
* Highlights:
- The Colvars library can now be used natively from GROMACS. This
simplifies the use of advanced enhanced sampling simulations.
- Reduced artifacts from Lennard-Jones pair interactions on the
pressure by a configurable increase of the Verlet buffer. Can
lead to a slight performance loss, especially for coarse-grained
systems.
- Corrected several aspects of the deform option. Now simulations with
box deformation behave correctly under high shear or when a solid or
membrane fractures. This also means that the deform option is now
suitable for computing viscosities.
- New option for hydrogen mass repartitioning in grompp enables easy
access to performance improvements.
- Improvements to AWH, such as better control of the histogram growth
factor as well as enabling automatic scaling of the target distribution
based on the AWH friction metric.
- Configurable HeFFTe multi-GPU FFT options lets users fine-tune the
settings for specific use-cases.
* See https://manual.gromacs.org/2024.0/release-notes/index.html
* Sun Apr 02 2023 andy great <andythe_great@pm.me>
- Update to 2023
* Highlights:
- The SYCL GPU implementation, which is the GPU portability
layer that supports all major GPU platforms, has received
major extensions in support for both platforms and features.
To ensure portability in practice, the GROMACS GPU portability
layer is actively developed with multiple SYCL implementations
(hipSYCL, oneAPI DPC++, IntelLLVM) and regularly tested on
multiple GPU backends.
- SYCL supports more GPU offload features: bonded forces and
direct GPU-GPU communication with GPU-aware MPI.
- SYCL hardware support includes AMD (including RDNA support
added here) and Intel for production as well as NVIDIA GPUs
(not for production).
- SYCL optimizations targeting important HPC platforms.
- PME decomposition has been optimized and extended to support
offloading the entire PME calculation to multiple GPUs,
including the FFT computation; when combined with cuFFTmp or
heFFTe this enables much improved strong scaling
(experimental feature).
- CUDA Graph support has been added to execute GPU-resident
single-/multi-GPU simulations using thread-MPI entirely on the
GPU to improve performance (experimental feature).
- New ensemble temperature mdp options allow setting the
temperature of the ensemble for simulations without
temperature coupling or with different reference temperatures.
- With gmx dssp, GROMACS now has a native implementation of the
DSSP algorithm, which replaces gmx do_dssp.
* See https://manual.gromacs.org/2023/release-notes/index.html
- Update to 2022.6
* Bugfix release, see
https://manual.gromacs.org/2023/release-notes/2022/2022.6.html
- Update to 2022.5
* Bugfix release, see
https://manual.gromacs.org/2023/release-notes/2022/2022.5.html
* Wed Dec 28 2022 Stefan Brüns <stefan.bruens@rwth-aachen.de>
- Update to 2022.4
* Bugfix release, see
https://manual.gromacs.org/current/release-notes/2022/2022.4.html
- Drop ustream relax_test_tolerance.patch
* Sun Dec 25 2022 Stefan Brüns <stefan.bruens@rwth-aachen.de>
- Exclude MPI flavor on 32 bit architectures, as MPI communication
does not work correctly.
* Mon Nov 07 2022 Stefan Brüns <stefan.bruens@rwth-aachen.de>
- Fix aarch64 build on 15.x, add relax_test_tolerance.patch
- Relax memory and disk constraints
* Wed Nov 02 2022 Stefan Brüns <stefan.bruens@rwth-aachen.de>
- Use system muparser package, drop libmuparser2 subpackage
- Use system zlib
- Remove bogus/broken library package obsoletes and provides
- Build openmpi version in separate _multibuild
* Fri Oct 14 2022 Klaus Kämpf <kkaempf@suse.com>
- Update to 2022.3
* Bugfix release, see
https://manual.gromacs.org/current/release-notes/2022/2022.3.html
- Update to 2022.2
* Bugfix release, see
https://manual.gromacs.org/current/release-notes/2022/2022.2.html
-