Commits · release-2026 · GROMACS / GROMACS

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Dec 12, 2025
- Update AUTHORS list for 2026 · bc3698e0
  Petter Johansson authored Dec 12, 2025 and Andrey Alekseenko committed Dec 12, 2025
  bc3698e0
- Make AMBER LEaP atom reordering less verbose · 87e1deb2
  Vedran Miletić authored Dec 12, 2025 and Andrey Alekseenko committed Dec 12, 2025
  87e1deb2
- Add and use function printing feature validation messages · 0baadb20
  Berk Hess authored Dec 12, 2025 and Mark Abraham committed Dec 12, 2025
  0baadb20
Dec 11, 2025
- Fix PME spread event-consumption expectations · 23ef7cd4
  Mark Abraham authored Dec 09, 2025
  23ef7cd4
- Direct-GPU PP-PME communication always transfers x and f · c348c1b0
  Mark Abraham authored Oct 27, 2025
  c348c1b0
Dec 09, 2025
- Make staggeredAtomicAdd shared code more flexible · d9ed3be3
  Paul Bauer authored Dec 09, 2025
  d9ed3be3
Dec 08, 2025
- Test GPU-aware MPI with oneAPI 2025.3 only with googletests · c69ff72f
  Mark Abraham authored Dec 08, 2025
  c69ff72f
- Fix message tag and comment · 6907e7b5
  Mark Abraham authored Dec 08, 2025 and Andrey Alekseenko committed Dec 08, 2025
  6907e7b5
- Fix linking of gpu_utils-mpi-test · 58d55ad1
  Mark Abraham authored Dec 08, 2025
  58d55ad1
Dec 05, 2025
- Expand coverage of GPU-aware MPI unit tests · 1c48afcf
  Mark Abraham authored Dec 05, 2025 and Paul Bauer committed Dec 05, 2025
  1c48afcf
- H5md: Append to existing trajectory when resuming from checkpoint · 896b3327
  Petter Johansson authored Dec 05, 2025
  896b3327
- Fix shift vector calculation for NNPot · f6ddf63a
  Lukas Müllender authored Dec 05, 2025 and Paul Bauer committed Dec 05, 2025
  f6ddf63a
- SYCL: only detect relevant device types · 6690cefc
  Andrey Alekseenko authored Dec 05, 2025 and Mark Abraham committed Dec 05, 2025
  6690cefc
- Support oneAPI 2025.3 in CI · 77837b50
  Mark Abraham authored Dec 05, 2025
  77837b50
- Test that zero-sized point-to-point messages work with GPU-aware MPI · d99077d6
  Mark Abraham authored Dec 04, 2025 and Paul Bauer committed Dec 05, 2025
  
  d99077d6
Dec 04, 2025
- Add H5MD error handling macros and use them · b18d0c54
  Petter Johansson authored Dec 04, 2025 and Paul Bauer committed Dec 04, 2025
  b18d0c54
- Avoid warning from older libstdc++ · 24580bdc
  Mark Abraham authored Dec 04, 2025 and Paul Bauer committed Dec 04, 2025
  24580bdc
- Add user-docs for Fmm Interface · 06f94961
  Muhammad Umair Sadiq authored Dec 04, 2025 and Mark Abraham committed Dec 04, 2025
  06f94961
- Fix errors when running nbfe on gpu when multiple mpi ranks. · 8833e27c
  Yiqi Chen authored Dec 04, 2025 and Berk Hess committed Dec 04, 2025
  8833e27c
- Use GMX_DEVICE_ASSERT in cuda kernels · 0e366206
  Ania Brown authored Dec 04, 2025 and Mark Abraham committed Dec 04, 2025
  0e366206
- Avoid to-be-deprecated SYCL construct · ab6b78fa
  Mark Abraham authored Dec 04, 2025
  ab6b78fa
Dec 03, 2025
- Fix include-directory construction for ITT · af79fd7d
  Mark Abraham authored Dec 03, 2025
  af79fd7d
Dec 02, 2025
- Add short release note for HIP · 4514b2f0
  Paul Bauer authored Dec 02, 2025 and Andrey Alekseenko committed Dec 02, 2025
  4514b2f0
- Fix OpenMP issue in direct halo communication · 9e88ec37
  Berk Hess authored Dec 02, 2025 and Mark Abraham committed Dec 02, 2025
  9e88ec37
- Flush H5md file when writing checkpoint · db4ca148
  Petter Johansson authored Dec 02, 2025 and Berk Hess committed Dec 02, 2025
  db4ca148
- Fix comment in decidesimulationworkload.cpp · bbbca4c7
  Mark Abraham authored Dec 02, 2025
  bbbca4c7
- Fix out of range memory access in FEP GPU host code · df6bcd9a
  Yiqi Chen authored Dec 02, 2025 and Berk Hess committed Dec 02, 2025
  df6bcd9a
Dec 01, 2025
- CUDA: correctly set gpu_min_ci_balanced_factor · 30ebe4ec
  Andrey Alekseenko authored Dec 01, 2025 and Berk Hess committed Dec 01, 2025
  30ebe4ec
- Fix numerous warnings in corner cases · 92ce9c76
  Mark Abraham authored Dec 01, 2025 and Berk Hess committed Dec 01, 2025
  92ce9c76
Nov 28, 2025
- Use ASSERT_NO_THROW when appropriate · 2386b435
  Mark Abraham authored Nov 27, 2025
  2386b435
- Fix small issues in docs and comments · 277f3866
  Andrey Alekseenko authored Nov 28, 2025 and Mark Abraham committed Nov 28, 2025
  277f3866
- Remove unused metadata getters and setters from H5md class · 164742e2
  Petter Johansson authored Nov 28, 2025
  
  164742e2
- Fix CUDA includes · cb809045
  Andrey Alekseenko authored Nov 28, 2025
  cb809045
- Avoid warnings about failed named-return-value optimizations · 27ca79ef
  Mark Abraham authored Nov 28, 2025
  27ca79ef
- CI: Work around CUDA PTX/Blackwell compatibility issues · 9815811e
  Andrey Alekseenko authored Nov 28, 2025 and Mark Abraham committed Nov 28, 2025
  9815811e
Nov 26, 2025
- Add release notes for H5MD · f8cb8617
  Petter Johansson authored Nov 26, 2025 and Andrey Alekseenko committed Nov 26, 2025
  f8cb8617
- Fix FEP unit test errors when running GPU builds on CPU-only machines · ba9b0ded
  Yiqi Chen authored Nov 26, 2025 and Andrey Alekseenko committed Nov 26, 2025
  ba9b0ded
Nov 25, 2025
- ci: update "newest CUDA" image · 318cff5d
  Andrey Alekseenko authored Nov 25, 2025 and Paul Bauer committed Nov 25, 2025
  318cff5d
Nov 21, 2025
- Do not repeat HDF5 version string if HDF5 is not found during configuration · 3480ab88
  Petter Johansson authored Nov 21, 2025 and Andrey Alekseenko committed Nov 21, 2025
  3480ab88
- Simplify PME spread pipelining stream dependencies · e3895d7e
  Mark Abraham authored Nov 21, 2025 and Paul Bauer committed Nov 21, 2025
  e3895d7e