Commits · release-2024 · GROMACS / GROMACS

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Aug 22, 2025
- 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
Aug 12, 2025
- Fix shmem size calculation for CUDA Prune Only kernel · fef83d79
  Andrey Alekseenko authored Aug 12, 2025
  fef83d79
- Fix default GMX_OPENMP_MAX_THREADS in docs · 5fd4710a
  Andrey Alekseenko authored Aug 12, 2025 and Mark Abraham committed Aug 12, 2025
  5fd4710a
Aug 06, 2025
- Fix issue with AWH BiasSharing and absence of PME ranks (release-2024) · b4a49f41
  Dmitry Morozov authored Aug 06, 2025 and Andrey Alekseenko committed Aug 06, 2025
  b4a49f41
Jun 12, 2025
- Fix inactive AWH with lambda coordinate · d9454c29
  Berk Hess authored Jun 09, 2025
  d9454c29
Apr 28, 2025
- Disable TSan job for release-2024 · dd992087
  Andrey Alekseenko authored Apr 28, 2025
  dd992087
Apr 03, 2025
- Restore lost release notes from 2023.5 · 305fe72e
  Andrey Alekseenko authored Apr 03, 2025
  305fe72e
Feb 11, 2025
- Avoid launch bounds PTX error for new NVIDIA RTX Blackwell GPUs · ba4b6354
  Alan Gray authored Jan 09, 2025 and Andrey Alekseenko committed Feb 11, 2025
  ba4b6354
Feb 05, 2025
- CMake: Fix PTX code generation · cd6b7b14
  Andrey Alekseenko authored Feb 05, 2025
  cd6b7b14
Jan 24, 2025
- Prepare branch for 2024.6 point release · 129cbee8
  Lukas Müllender authored Jan 24, 2025
  129cbee8
- GROMACS 2024.5 release · 0a71641a
  Lukas Müllender authored Jan 24, 2025
  View commits for tag v2024.5 v2024.5
  0a71641a
Jan 03, 2025
- Correctly account for frozen atoms in T-coupling groups · e757920f
  Berk Hess authored Jan 03, 2025 and Mark Abraham committed Jan 03, 2025
  e757920f
Dec 20, 2024
- Fill AWH multiSimCommPerBias_ on non-main PP ranks · 3354ecb2
  Mark Abraham authored Dec 20, 2024 and Berk Hess committed Dec 20, 2024
  3354ecb2
Dec 18, 2024
- Fix AWH bias sharing with 1 PP and 1 PME rank · 1c7c2df3
  Mark Abraham authored Dec 18, 2024
  1c7c2df3
Dec 09, 2024
- Workaround MSVC2022 compiler bug · 3d862bf5
  Andrey Alekseenko authored Dec 09, 2024
  3d862bf5
Dec 06, 2024
- Fix buffer size in do_constrain_first() · 97dea50e
  Berk Hess authored Dec 06, 2024 and Magnus Lundborg committed Dec 06, 2024
  97dea50e
Nov 29, 2024
- Fix linker error on Windows with Intel oneAPI · 698a36be
  Andrey Alekseenko authored Nov 29, 2024 and Paul Bauer committed Nov 29, 2024
  698a36be
Nov 21, 2024
- Define int64_t before usage · e0180bc3
  Alexey Shvetsov authored Nov 21, 2024 and Paul Bauer committed Nov 21, 2024
  e0180bc3
Nov 18, 2024
- Don't ignore frame read error in gmx tcaf · ca40db43
  Eliane Briand authored Nov 18, 2024 and Paul Bauer committed Nov 18, 2024
  ca40db43
Nov 12, 2024
- Update mdp documentation of freeze groups · fb76912b
  Berk Hess authored Nov 11, 2024
  fb76912b
Nov 01, 2024
- Prepare branch for 2024.5 point release · acfe7911
  Muhammad Umair Sadiq authored Nov 01, 2024 and Andrey Alekseenko committed Nov 01, 2024
  acfe7911
Oct 31, 2024
- GROMACS 2024.4 release · 55f3a10f
  Muhammad Umair Sadiq authored Oct 31, 2024 and Magnus Lundborg committed Oct 31, 2024
  View commits for tag v2024.4 v2024.4
  55f3a10f
Oct 30, 2024
- Add effect of perturbed masses to foreign Hamiltonian differences · 9b7f7ae6
  Berk Hess authored Oct 30, 2024 and Paul Bauer committed Oct 30, 2024
  9b7f7ae6
- Avoid zero invMass in Verlet buffer estimation · 1f9d025d
  Berk Hess authored Oct 30, 2024 and Andrey Alekseenko committed Oct 30, 2024
  1f9d025d
- Enable nvcc flags checks for Windows · d123a126
  Hubert Santuz authored Oct 30, 2024 and Magnus Lundborg committed Oct 30, 2024
  d123a126
- Use correct counts for NBNxM FEP buffer reduction flagging · 708d38f9
  Berk Hess authored Oct 30, 2024 and Mark Abraham committed Oct 30, 2024
  708d38f9
Oct 29, 2024
- Encourage users to use the most recent oneAPI · d8bce11c
  Mark Abraham authored Oct 29, 2024 and Paul Bauer committed Oct 29, 2024
  d8bce11c
Oct 28, 2024
- Colvars: Fix MSVC build · 2d16a025
  Andrey Alekseenko authored Oct 28, 2024
  2d16a025
Oct 25, 2024
- Clarify that cycle counts are scaled by rank count · 8a97af3f
  Szilárd Páll authored Oct 25, 2024 and Magnus Lundborg committed Oct 25, 2024
  8a97af3f
- Collected bugfixes for Colvars library as of 2024-10-24 · 39b2273d
  Giacomo Fiorin authored Oct 25, 2024 and Andrey Alekseenko committed Oct 25, 2024
  39b2273d
Oct 24, 2024
- Fix nvshmem based pme_gather kernel forces transfers for iterThreads < 32 · 5814c187
  Mahesh Doijade authored Oct 24, 2024 and Paul Bauer committed Oct 24, 2024
  5814c187
Oct 21, 2024
- Fix formatting of 2024.4 release notes · ee55a1a4
  Andrey Alekseenko authored Oct 21, 2024
  
  ee55a1a4
Oct 18, 2024
- Fix editconf element and atom number deduction · d5018adf
  Lukas Müllender authored Oct 18, 2024 and Mark Abraham committed Oct 18, 2024
  d5018adf
Oct 17, 2024
- Correct grompp charge check with couple-moltype · c2e0e10b
  Berk Hess authored Oct 17, 2024 and Andrey Alekseenko committed Oct 17, 2024
  c2e0e10b
- Exclude special forces from the DLB timing region · b1041e35
  Berk Hess authored Oct 17, 2024 and Szilárd Páll committed Oct 17, 2024
  b1041e35
- Fix clang-tidy warning in previous commit · 6938a2e7
  Magnus Lundborg authored Oct 17, 2024 and Mark Abraham committed Oct 17, 2024
  6938a2e7