Commits · v2023 · jooooow / GROMACS · GitLab

Feb 06, 2023
- GROMACS 2023 release · f15e52e9
  Sebastian Wingbermühle authored Feb 06, 2023 and Magnus Lundborg committed Feb 06, 2023
  View commits for tag v2023 v2023
  f15e52e9
- Update outdated content in the install guide · a4d14a9b
  Szilárd Páll authored Feb 06, 2023 and Erik Lindahl committed Feb 06, 2023
  
  a4d14a9b
- Merge release-2022 into release-2023 · 4d75eb3d
  Sebastian Wingbermühle authored Feb 06, 2023
  
  4d75eb3d
- Revert "Disable CUDA graph earlier whenever possible" · 496ec1b0
  Alan Gray authored Feb 06, 2023 and Mark Abraham committed Feb 06, 2023
  496ec1b0
- Add binary portablity info related to GPUs · cd1ee52b
  Szilárd Páll authored Feb 06, 2023 and Mark Abraham committed Feb 06, 2023
  cd1ee52b
- Add subcounter for CPU constraints communication timing · aad09ee4
  Alan Gray authored Feb 06, 2023 and Mark Abraham committed Feb 06, 2023
  aad09ee4
- oneAPI/IntelLLVM + vkFFT support · a710bdee
  Andrey Alekseenko authored Feb 06, 2023 and Mark Abraham committed Feb 06, 2023
  a710bdee
- Disable CUDA graph earlier whenever possible · d18c9013
  Szilárd Páll authored Feb 06, 2023 and Mark Abraham committed Feb 06, 2023
  d18c9013
- Docs: Remove outdated formatting helpers · b00d20bf
  Andrey Alekseenko authored Feb 06, 2023 and Mark Abraham committed Feb 06, 2023
  b00d20bf
- Fix device detection messages · cac310ae
  Andrey Alekseenko authored Feb 04, 2023 and Erik Lindahl committed Feb 06, 2023
  cac310ae
Feb 05, 2023
- Docs: remove mentions of GMX_XML · f3ed6635
  Andrey Alekseenko authored Feb 05, 2023
  f3ed6635
Feb 03, 2023
- Add MKL 2023 FFT to known issues · 1c9f7c28
  Andrey Alekseenko authored Feb 01, 2023 and Mark Abraham committed Feb 03, 2023
  1c9f7c28
- Docs: expand and update sections on SYCL · f9ca333b
  Andrey Alekseenko authored Feb 03, 2023 and Szilárd Páll committed Feb 03, 2023
  f9ca333b
- Refer users to the install guide · 5dbd6b9f
  Mark Abraham authored Feb 03, 2023 and Carsten committed Feb 03, 2023
  5dbd6b9f
- Prepare branch for 2022.6 point release · d0bf2c16
  Sebastian Wingbermühle authored Feb 03, 2023
  d0bf2c16
- Revert "Move expanded ensemble history copy to trajectory writing" · d5eaf1da
  Mark Abraham authored Feb 03, 2023 and Andrey Alekseenko committed Feb 03, 2023
  d5eaf1da
- Docs: Remove outdated "known issues" · 8616121d
  Andrey Alekseenko authored Feb 02, 2023 and Mark Abraham committed Feb 03, 2023
  8616121d
- GROMACS 2022.5 release · f4e9bf68
  Sebastian Wingbermühle authored Feb 03, 2023 and Erik Lindahl committed Feb 03, 2023
  View commits for tag v2022.5 v2022.5
  f4e9bf68
- Find HeFFTe quietly on subsequent passes · 7559dc5e
  Mark Abraham authored Feb 03, 2023
  7559dc5e
Feb 02, 2023
- Update "Reducing overheads..." section and mention CUDA graphs · f78cf68f
  Szilárd Páll authored Feb 02, 2023 and Andrey Alekseenko committed Feb 02, 2023
  
  f78cf68f
- Disable legacy-simulator checkpointing for expanded ensemble · ffe5ae78
  Mark Abraham authored Feb 02, 2023
  ffe5ae78
- Relax default tolerance on pressure comparisons · 9e5d347c
  Andrey Alekseenko authored Jan 30, 2023 and Szilárd Páll committed Feb 02, 2023
  9e5d347c
- Correct AWH initial update size in manual · a5236d24
  Berk Hess authored Feb 02, 2023
  a5236d24
- Extend the multi-simulation documentation · 15337ba4
  Szilárd Páll authored Feb 02, 2023 and Andrey Alekseenko committed Feb 02, 2023
  15337ba4
- Add "Using VkFFT" section to the install guide · a3e2ef9d
  Szilárd Páll authored Feb 02, 2023 and Andrey Alekseenko committed Feb 02, 2023
  a3e2ef9d
- Consistent use of special characters in AUTHORS file · 9d803f2b
  Sebastian Wingbermühle authored Feb 02, 2023 and Mark Abraham committed Feb 02, 2023
  9d803f2b
- Document supported version of Intel MPI for GPU awareness · b49160dd
  Mark Abraham authored Feb 02, 2023
  b49160dd
- Disable expanded ensemble exact continuation test for legacy code path · 217fde47
  Pascal Merz authored Feb 01, 2023
  217fde47
Feb 01, 2023
- Note radian units in pull transformation coordinate · e126ffa6
  Berk Hess authored Feb 01, 2023 and Andrey Alekseenko committed Feb 01, 2023
  
  e126ffa6
- Fix modular simulator expanded ensemble checkpointing · eb8163b1
  Pascal Merz authored Feb 01, 2023 and Magnus Lundborg committed Feb 01, 2023
  eb8163b1
- impl_arm_sve_util_float.h: fix include path · 3fef4cdb
  Gilles Gouaillardet authored Feb 01, 2023
  
  3fef4cdb
Jan 31, 2023
- Merge release-2021 into release-2022 · c8db5a63
  Andrey Alekseenko authored Jan 31, 2023
  c8db5a63
- Extensions, updates and fixes to mdrun-performance.rst · 85d773a6
  Szilárd Páll authored Jan 31, 2023 and Mark Abraham committed Jan 31, 2023
  
  85d773a6
- Docs: fix dead links · d3595ae5
  Andrey Alekseenko authored Jan 31, 2023
  d3595ae5
- Move expanded ensemble history copy to trajectory writing · 5275874f
  Berk Hess authored Jan 31, 2023 and Mark Abraham committed Jan 31, 2023
  5275874f
- GROMACS 2021.7 release · 37a43240
  Sebastian Wingbermühle authored Jan 31, 2023
  View commits for tag v2021.7 v2021.7
  37a43240
- Docs: Add known issue Ryckaert-Bell on Gen9 Intel GPUs · 47d0c7dd
  Andrey Alekseenko authored Jan 30, 2023 and Mark Abraham committed Jan 31, 2023
  47d0c7dd
Jan 30, 2023
- Add CITATION.cff file · 7561e1b9
  Szilárd Páll authored Jan 30, 2023 and Sebastian Wingbermühle committed Jan 30, 2023
  7561e1b9
- Update AUTHORS file · 101a3f71
  Sebastian Wingbermühle authored Jan 30, 2023
  101a3f71
Jan 27, 2023
- Fix SYCL MKL FFT on Windows · e69c5ccf
  Roland Schulz authored Jan 27, 2023
  
  e69c5ccf