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Jan 05, 2025
- DPC++ Add AMD specific flags for atomics optimization · 40acd410
  Nicolò Scipione authored Jan 05, 2025 and Mark Abraham committed Jan 05, 2025
  40acd410
Dec 30, 2024
- Use variant instead of c union in ga2la · a711e076
  Berk Hess authored Nov 13, 2024 and Andrey Alekseenko committed Dec 30, 2024
  a711e076
Dec 20, 2024
- Clean up pull_group_work_t · 6dc88def
  Berk Hess authored Dec 20, 2024 and Andrey Alekseenko committed Dec 20, 2024
  6dc88def
- Remove smalloc from NBNxM module · 63526cd8
  Berk Hess authored Dec 20, 2024
  63526cd8
Dec 16, 2024
- Add CMake options to generate device kernel information for AMD HIP · 05956e72
  Paul Bauer authored Dec 16, 2024 and Andrey Alekseenko committed Dec 16, 2024
  05956e72
Dec 13, 2024
- Check trivial copyability of PME-PP comms structs · 9ac17bb4
  Andrey Alekseenko authored Dec 13, 2024 and Berk Hess committed Dec 13, 2024
  9ac17bb4
Dec 12, 2024
- Merge release-2025 into main · 74b88319
  Berk Hess authored Dec 12, 2024
  
  74b88319
- Merge release-2024 into release-2025 · b58f33c0
  Berk Hess authored Dec 12, 2024
  
  b58f33c0
- Fix MDModulesNotifier haveSubscribers() method · 0c0dc265
  Berk Hess authored Dec 12, 2024 and Paul Bauer committed Dec 12, 2024
  0c0dc265
- Remove runtime warning about SYCL · 2eb452d6
  Andrey Alekseenko authored Dec 06, 2024 and Berk Hess committed Dec 12, 2024
  2eb452d6
Dec 11, 2024
- Remove more allocations during device error handling · ada0fde8
  Paul Bauer authored Dec 11, 2024
  ada0fde8
- Remove option from HIP test file compilation · a0ea66d4
  Paul Bauer authored Dec 10, 2024 and Andrey Alekseenko committed Dec 11, 2024
  a0ea66d4
Dec 10, 2024
- Avoid creating std::string on every call to checkDeviceError · fdb7625e
  Andrey Alekseenko authored Dec 10, 2024 and Paul Bauer committed Dec 10, 2024
  fdb7625e
- Don't require GMXAPI for building man pages · e6e34e40
  Andrey Alekseenko authored Dec 10, 2024 and Paul Bauer committed Dec 10, 2024
  e6e34e40
- Fix OpenMP build with MSVC · a50378a0
  Andrey Alekseenko authored Dec 10, 2024 and Paul Bauer committed Dec 10, 2024
  a50378a0
- Some more 2025 release notes · a382f68c
  Andrey Alekseenko authored Dec 10, 2024
  a382f68c
Dec 09, 2024
- Workaround MSVC2022 compiler bug · 3d862bf5
  Andrey Alekseenko authored Dec 09, 2024
  3d862bf5
Dec 06, 2024
- Merge release-2024 into release-2025 · 5d40a5a1
  Berk Hess authored Dec 06, 2024
  
  5d40a5a1
- Fix buffer size in do_constrain_first() · 97dea50e
  Berk Hess authored Dec 06, 2024 and Magnus Lundborg committed Dec 06, 2024
  97dea50e
Dec 04, 2024
- Add assertion on thread count to HashedMap constructor · 84a4964c
  Berk Hess authored Dec 04, 2024
  84a4964c
- Move bNS in do_md() into main loop and make const · d69d7098
  Berk Hess authored Dec 04, 2024
  
  d69d7098
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 26, 2024
- Avoid compiler warnings in release build · 78e37c9c
  Paul Bauer authored Nov 26, 2024
  78e37c9c
Nov 21, 2024
- Remove reference to bNS from StopHandler · c76fa1ea
  Berk Hess authored Nov 21, 2024 and Paul Bauer committed Nov 21, 2024
  c76fa1ea
- Merge release-2025 into main · ab7baa04
  Berk Hess authored Nov 21, 2024
  
  ab7baa04
- Define int64_t before usage · e0180bc3
  Alexey Shvetsov authored Nov 21, 2024 and Paul Bauer committed Nov 21, 2024
  e0180bc3
- Specify in md.log why GPU detection failed · 10fe8d71
  Andrey Alekseenko authored Nov 21, 2024 and Mark Abraham committed Nov 21, 2024
  10fe8d71
Nov 20, 2024
- Fix the style of one heading in Release notes · 6fa88de3
  Magnus Lundborg authored Nov 20, 2024 and Paul Bauer committed Nov 20, 2024
  
  6fa88de3
- Allow using Intel MPI with NVIDIA devices · 7f154c29
  Andrey Alekseenko authored Nov 11, 2024 and Paul Bauer committed Nov 20, 2024
  7f154c29
Nov 19, 2024
- Fix compiler warning for using logical with constant operand · 2a8b6a8b
  Paul Bauer authored Nov 18, 2024 and Mark Abraham committed Nov 19, 2024
  
  2a8b6a8b
- Keep oneAPI compiler quiet after first run · f65db310
  Mark Abraham authored Nov 19, 2024 and Magnus Lundborg committed Nov 19, 2024
  
  f65db310
- Fix version handling when using a suffix · 93853012
  Paul Bauer authored Nov 19, 2024 and Magnus Lundborg committed Nov 19, 2024
  93853012
Nov 18, 2024
- 2025 beta release · 41ce8a9f
  Lukas Müllender authored Nov 18, 2024
  View commits for tag v2025-beta v2025-beta
  41ce8a9f
- Small updates of Colvars library; add libTorch-Colvars interface · a00a2dd8
  Giacomo Fiorin authored Nov 18, 2024 and Lukas Müllender committed Nov 18, 2024
  a00a2dd8
- 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 15, 2024
- Disable GPU buffer ops with replica exchange · f1d6383e
  Berk Hess authored Nov 15, 2024 and Mark Abraham committed Nov 15, 2024
  f1d6383e
Nov 13, 2024
- Allow "self"-TPI and add check · aa2411f1
  Berk Hess authored Nov 13, 2024 and Mark Abraham committed Nov 13, 2024
  aa2411f1
- Fix issue with two overlapping wcycle counter regions during lincs setup · aa0160ea
  Ania Brown authored Nov 13, 2024 and Andrey Alekseenko committed Nov 13, 2024
  aa0160ea
- Revert "Disable HDF5 in release 2025" · 4b166391
  Petter Johansson authored Nov 13, 2024 and Andrey Alekseenko committed Nov 13, 2024
  4b166391
- Only define device code asserts in debug mode · 631bb30d
  Paul Bauer authored Nov 13, 2024 and Andrey Alekseenko committed Nov 13, 2024
  
  631bb30d