Commits · release-2025 · GROMACS / GROMACS

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Nov 24, 2025
- Prepare branch for 2025.5 point release · 291cf958
  Lukas Müllender authored Nov 24, 2025 and Andrey Alekseenko committed Nov 24, 2025
  291cf958
Nov 21, 2025
- GROMACS 2025.4 release · 560f2601
  Lukas Müllender authored Nov 21, 2025
  View commit 560f2601 2 tags
  560f2601
Nov 17, 2025
- Update known issue about GCC on POWER9 · 480e9fc2
  Andrey Alekseenko authored Nov 17, 2025
  480e9fc2
- Work around GCC bug on ARM SVE · 82698f90
  Andrey Alekseenko authored Nov 17, 2025
  82698f90
- Avoid FPE in CuFFT JIT · 32ed22a5
  Andrey Alekseenko authored Nov 17, 2025
  32ed22a5
- Fix inter-molecular exclusion logic · b47e68b6
  Lukas Müllender authored Nov 17, 2025 and Andrey Alekseenko committed Nov 17, 2025
  b47e68b6
Oct 28, 2025
- Fixed typo in Clang C flag test · f1b6d441
  Vedran Miletić authored Oct 28, 2025 and Andrey Alekseenko committed Oct 28, 2025
  f1b6d441
Oct 03, 2025
- Correct kinetic energy at mdrun interruption · 14371ae2
  Berk Hess authored Oct 03, 2025 and Paul Bauer committed Oct 03, 2025
  14371ae2
Sep 26, 2025
- Don't detect OpenMP CUDA flags for muParser · 85a97d40
  Andrey Alekseenko authored Sep 26, 2025
  85a97d40
- Avoid concatenation of numbers in expanded RE output · cddc5f54
  Berk Hess authored Sep 26, 2025
  cddc5f54
Sep 25, 2025
- Set minimum steps per tau_p to 25 for C-rescale · 1df34cc6
  Berk Hess authored Sep 25, 2025 and Paul Bauer committed Sep 25, 2025
  1df34cc6
Sep 24, 2025
- Fix HIP build with gcc-15 · d612524f
  Paul Bauer authored Sep 24, 2025
  d612524f
Sep 23, 2025
- Set minimum steps per tau_p to 200 for Parrinello-Rahman · 9e1c8263
  Berk Hess authored Sep 23, 2025 and Paul Bauer committed Sep 23, 2025
  9e1c8263
Sep 22, 2025
- Make PME grids reallocatable · b2ba2145
  Berk Hess authored Sep 22, 2025 and Paul Bauer committed Sep 22, 2025
  b2ba2145
Sep 16, 2025
- Apply change to analytic nbnxm kernel also for gfx950 · 15c9ec94
  Paul Bauer authored Sep 16, 2025
  15c9ec94
Sep 10, 2025
- Adjust conditional for ROCm unsupported device workaround · 48f2bac3
  Paul Bauer authored Sep 10, 2025
  48f2bac3
Sep 09, 2025
- Fix typo in release note · 87d92538
  Berk Hess authored Sep 09, 2025
  
  87d92538
Sep 08, 2025
- Fix MPI receive size in direct halo setup · 1c332802
  Berk Hess authored Sep 08, 2025
  1c332802
Sep 04, 2025
- Backport bugfixes for Colvars library onto GROMACS 2025 release · c8c72d6f
  Giacomo Fiorin authored Sep 04, 2025
  c8c72d6f
- Remove outdated comment on CG and constraints in manual · f063b114
  Berk Hess authored Sep 04, 2025
  f063b114
- DSSP: change legend · 18bbae4f
  Sergey Gorelov authored Sep 04, 2025
  18bbae4f
Aug 29, 2025
- Prepare branch for 2025.4 point release · b0541dba
  Muhammad Umair Sadiq authored Aug 29, 2025
  b0541dba
- GROMACS 2025.3 release · 820db9e4
  Muhammad Umair Sadiq authored Aug 29, 2025
  View commits for tag v2025.3 v2025.3
  820db9e4
Aug 27, 2025
- Improve PME tuning documentation · e06846cb
  Mark Abraham authored Aug 27, 2025
  e06846cb
- Throw when user required impossible modular simulator simulation · 3dbb490c
  Mark Abraham authored Aug 27, 2025 and Berk Hess committed Aug 27, 2025
  3dbb490c
Aug 26, 2025
- Declare gmxapi option before its first use · 98ec9936
  Mark Abraham authored Aug 26, 2025 and Paul Bauer committed Aug 26, 2025
  98ec9936
- Add warning for identical dihedral 9 types · 058bba3d
  Berk Hess authored Aug 26, 2025 and Mark Abraham committed Aug 26, 2025
  058bba3d
Aug 25, 2025
- Link libgromacs to MPI libraries only when required · 1138927b
  Mark Abraham authored Aug 25, 2025 and Paul Bauer committed Aug 25, 2025
  1138927b
Aug 22, 2025
- Merge release-2024 into release-2025 · 375c535c
  Andrey Alekseenko authored Aug 22, 2025
  375c535c
- Remove 2023.6 release notes · 8e013e26
  Andrey Alekseenko authored Aug 22, 2025
  8e013e26
- Prepare branch for 2024.7 point release · 723f0ee2
  Muhammad Umair Sadiq authored Aug 22, 2025
  723f0ee2
- GROMACS 2024.6 release · a7455395
  Muhammad Umair Sadiq authored Aug 22, 2025
  View commits for tag v2024.6 v2024.6
  a7455395
- Add known issue about LLVM19 and SVE · c9a1cd34
  Andrey Alekseenko authored Aug 22, 2025
  c9a1cd34
- Add HSA_ENABLE_SDMA workaround to the 2024 branch · 32a7b27e
  Andrey Alekseenko authored Aug 22, 2025
  32a7b27e
- HIP gfx94x: use analytical Ewald kernels · 680cc6df
  Paul Bauer authored Jun 05, 2025
  680cc6df
- SYCL/gfx94x: use NBNXM ANA kernels for FSwitch · a40bfaba
  Andrey Alekseenko authored Aug 22, 2025
  a40bfaba
Aug 19, 2025
- CUDA: Fix limits for sm_101 · 756bcde1
  Andrey Alekseenko authored Aug 19, 2025 and Mark Abraham committed Aug 19, 2025
  756bcde1
- Change nbnxm default to analytical Ewald on AMD gfx94x · 4f198995
  Szilárd Páll authored Aug 19, 2025 and Paul Bauer committed Aug 19, 2025
  4f198995
Aug 18, 2025
- Make BUILD_SHARED_LIBS=off work with SYCL build · 81f72141
  Mark Abraham authored Aug 18, 2025 and Paul Bauer committed Aug 18, 2025
  81f72141
- Stop using warpSize field as constexpr in HIP build · dcca7619
  Paul Bauer authored Aug 18, 2025 and Mark Abraham committed Aug 18, 2025
  dcca7619