Commits · master · Alan S / GROMACS

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Dec 16, 2021
- Merge branch release-2022 · 970af476
  Mark Abraham authored Dec 16, 2021
  970af476
Dec 15, 2021
- Fep docs update · 9653e7fc
  Vytautas Gapsys authored Dec 15, 2021 and Andrey Alekseenko committed Dec 15, 2021
  9653e7fc
- Remove indentation retained only for reviewer convenience · 77b2cd19
  Mark Abraham authored Dec 15, 2021 and Andrey Alekseenko committed Dec 15, 2021
  77b2cd19
- Unroll dynamic indexing in SYCL gather kernel · 589e11b7
  Szilárd Páll authored Dec 15, 2021 and Mark Abraham committed Dec 15, 2021
  589e11b7
- Remove dead code from gmx hbond · c3282f07
  Andrey Alekseenko authored Dec 15, 2021 and Joe Jordan committed Dec 15, 2021
  c3282f07
Dec 14, 2021
- Allow CUDA context cleanup when direct communication is not used · 1f2a5f03
  Gaurav Garg authored Dec 14, 2021 and Szilárd Páll committed Dec 14, 2021
  1f2a5f03
- Fix duplicate label · 14875183
  Mark Abraham authored Dec 14, 2021 and Sebastian Wingbermühle committed Dec 14, 2021
  
  14875183
- Builds do not stop on all compilation errors · 765136d2
  Mark Abraham authored Dec 14, 2021 and Szilárd Páll committed Dec 14, 2021
  
  765136d2
- Fix DD memory leaks · a52f4be5
  Mark Abraham authored Dec 14, 2021 and Andrey Alekseenko committed Dec 14, 2021
  a52f4be5
- Consolidate gmxapi test jobs and GitLab CI rules. · 8f243928
  M. Eric Irrgang authored Dec 14, 2021 and Sebastian Wingbermühle committed Dec 14, 2021
  8f243928
- Replace t_blocka by ListOfLists in mdlib · 025b32c0
  Berk Hess authored Dec 14, 2021 and Joe Jordan committed Dec 14, 2021
  
  025b32c0
- Use std::any_of as recommended by clang-tidy · 4ed128f1
  Mark Abraham authored Dec 14, 2021 and Andrey Alekseenko committed Dec 14, 2021
  
  4ed128f1
- Add radial force for cyclinder pulling to manual · 5ea658a0
  Berk Hess authored Dec 14, 2021 and Mark Abraham committed Dec 14, 2021
  5ea658a0
Dec 13, 2021
- Remove some unused functions from DD · 0574e257
  Joe Jordan authored Dec 13, 2021 and Mark Abraham committed Dec 13, 2021
  
  0574e257
- Remove symtab from PreprocessingAtomTypes and PreprocessingBondAtomType · 3312ec52
  Joe Jordan authored Dec 13, 2021 and Mark Abraham committed Dec 13, 2021
  3312ec52
- Correct spelling error. · 1530bd79
  Benson Muite authored Dec 13, 2021 and Mark Abraham committed Dec 13, 2021
  
  1530bd79
- Fix sphinx warnings · 46b0ac09
  Mark Abraham authored Dec 13, 2021 and Andrey Alekseenko committed Dec 13, 2021
  
  46b0ac09
- Change DD bondedLinks to use ListOfLists · e54b5741
  Berk Hess authored Dec 13, 2021 and Mark Abraham committed Dec 13, 2021
  
  e54b5741
- Use dynamic registration also for spread and solve unit tests · 65a715a8
  Mark Abraham authored Dec 13, 2021
  65a715a8
Dec 11, 2021
- Add missing docs for GMX_FORCE_CUDA_AWARE_MPI · a91e3f4d
  Szilárd Páll authored Dec 11, 2021 and Mark Abraham committed Dec 11, 2021
  
  a91e3f4d
Dec 10, 2021
- Upgrade heffte to latest version 2.2.0 · d332c030
  Gaurav Garg authored Dec 10, 2021 and Andrey Alekseenko committed Dec 10, 2021
  d332c030
- Remove t_atomtypes from mtop · 267f918a
  Joe Jordan authored Dec 10, 2021 and Andrey Alekseenko committed Dec 10, 2021
  267f918a
Dec 09, 2021
- Add CUDA-aware MPI release notes and highlights · e00ca2a0
  Szilárd Páll authored Dec 09, 2021 and Andrey Alekseenko committed Dec 09, 2021
  e00ca2a0
- Unroll middle jm loop in the nbnxm kernels on Ampere · 842c0f3e
  Szilárd Páll authored Dec 09, 2021
  842c0f3e
- Minor cleanup of some topology code · f2ebd73d
  Joe Jordan authored Dec 09, 2021 and Andrey Alekseenko committed Dec 09, 2021
  f2ebd73d
- Fix build with CUDA and neither MPI · 0699bde8
  Mark Abraham authored Dec 09, 2021 and Andrey Alekseenko committed Dec 09, 2021
  
  0699bde8
Dec 08, 2021
- Fix some pipeline definitions · c14908d0
  Paul Bauer authored Dec 08, 2021 and Andrey Alekseenko committed Dec 08, 2021
  c14908d0
- Make enforced rotation group input constant · 48ab1faa
  Mark Abraham authored Dec 08, 2021 and Andrey Alekseenko committed Dec 08, 2021
  48ab1faa
- Convert resource request error into warning · b720d106
  Joe Jordan authored Dec 08, 2021
  b720d106
- Update CMake variables descriptions in docs/build-system · e0177d20
  Andrey Alekseenko authored Dec 08, 2021
  e0177d20
Dec 07, 2021
- Prepare master for 2023 · 0b559f81
  Sebastian Wingbermühle authored Dec 07, 2021 and Mark Abraham committed Dec 07, 2021
  0b559f81
Dec 06, 2021
- Fix release pipeline · 462e5c68
  Mark Abraham authored Dec 06, 2021 and Sebastian Wingbermühle committed Dec 06, 2021
  View commits for tag v2022-beta2 v2022-beta2
  462e5c68
- Second 2022 beta release · 89415915
  Sebastian Wingbermühle authored Dec 06, 2021
  89415915
Dec 04, 2021
- Increase allowed range for AWH user PMF reading · 525accd3
  Berk Hess authored Nov 25, 2021 and Sebastian Wingbermühle committed Dec 04, 2021
  525accd3
- Fix out-of-bounds, overflow and incorrect outputs in gmx spatial · 8ae6af9c
  Artem Zhmurov authored Dec 04, 2021 and Mark Abraham committed Dec 04, 2021
  8ae6af9c
- Clang format fix · be5040f6
  Mark Abraham authored Dec 04, 2021 and Paul Bauer committed Dec 04, 2021
  
  be5040f6
- Follow-up to PME decomposition support in mixed mode for CUDA-backend (MR !2117) · da3b095e
  Gaurav Garg authored Dec 04, 2021 and Mark Abraham committed Dec 04, 2021
  da3b095e
Dec 03, 2021
- Adapt gmxtree.py to actual directory structure · b0a72983
  Sebastian Wingbermühle authored Dec 03, 2021 and Paul Bauer committed Dec 03, 2021
  b0a72983
- Avoid redundant message · 45dde6b6
  Mark Abraham authored Dec 03, 2021 and Andrey Alekseenko committed Dec 03, 2021
  45dde6b6
Dec 02, 2021
- Fix simulationWorkload.useGpuPmeFft value · 88b93e65
  Gaurav Garg authored Dec 02, 2021 and Andrey Alekseenko committed Dec 02, 2021
  88b93e65