Commits · v2023.1 · evetsso / GROMACS

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Apr 21, 2023
- GROMACS 2023.1 release · 9044e0fa
  Sebastian Wingbermühle authored Apr 21, 2023
  View commits for tag v2023.1 v2023.1
  9044e0fa
Apr 20, 2023
- Revert port of GPU-aware halo-exchange tests · 7b9073d4
  Mark Abraham authored Apr 20, 2023
  7b9073d4
Apr 19, 2023
- Test C++17 standard library more robustly · 810c2389
  Mark Abraham authored Apr 19, 2023
  810c2389
- Recommend the use of update groups for strong-scaling cases · 748a3422
  Mark Abraham authored Apr 19, 2023 and Andrey Alekseenko committed Apr 19, 2023
  748a3422
- Work around broken MPI installations · b1aed89d
  Mark Abraham authored Apr 19, 2023
  b1aed89d
Apr 18, 2023
- Fix parallel TPI and NM · 4c5d0d29
  Berk Hess authored Apr 18, 2023 and Mark Abraham committed Apr 18, 2023
  4c5d0d29
- Fix AWH friction metric of checkpoints for dimensions > 1. · 05aeeaa2
  Magnus Lundborg authored Apr 18, 2023 and Mark Abraham committed Apr 18, 2023
  05aeeaa2
- Remove usage of MKLConfig · 381350e6
  Roland Schulz authored Apr 18, 2023 and Mark Abraham committed Apr 18, 2023
  381350e6
- Port halo-exchange tests · 94a1c2e9
  Mark Abraham authored Apr 18, 2023
  94a1c2e9
Apr 13, 2023
- Correct type index for virtual site in manual · 5220c60c
  Berk Hess authored Apr 13, 2023
  
  5220c60c
Apr 12, 2023
- Docs: Note about hipSYCL and two different AMD GPUs · 9e33a0c8
  Andrey Alekseenko authored Apr 12, 2023 and Szilárd Páll committed Apr 12, 2023
  9e33a0c8
Apr 11, 2023
- Silence clang-tidy warnings · 18eaafc9
  Andrey Alekseenko authored Apr 05, 2023 and Magnus Lundborg committed Apr 11, 2023
  18eaafc9
- Label output columns correctly · 5d31f555
  Mark Abraham authored Apr 03, 2023 and Magnus Lundborg committed Apr 11, 2023
  5d31f555
Apr 05, 2023
- Add note on update groups in the user guide · 92d9cbc7
  Berk Hess authored Apr 05, 2023
  92d9cbc7
Apr 04, 2023
- Use non-blocking send for GPU-direct PP-PME comms with libMPI · 869721dc
  Alan Gray authored Apr 04, 2023 and Mark Abraham committed Apr 04, 2023
  869721dc
- Docs: add a note about rocFFT on RDNA devices · 99c80478
  Andrey Alekseenko authored Apr 03, 2023 and Mark Abraham committed Apr 04, 2023
  99c80478
- Fix GMX_USE_TNG=no build · fa7a95c1
  Mark Abraham authored Apr 04, 2023
  fa7a95c1
Apr 03, 2023
- Correctly document on AVX_512 on AMD · 03f35d7a
  Szilárd Páll authored Apr 03, 2023 and Andrey Alekseenko committed Apr 03, 2023
  03f35d7a
- Set DOWNLOAD_EXTRACT_TIMESTAMP CMake policy · 0bc5fbc0
  M. Eric Irrgang authored Apr 03, 2023 and Andrey Alekseenko committed Apr 03, 2023
  0bc5fbc0
- Add support for new cuFFTMp API required for Hopper · 03ba89a4
  Alan Gray authored Apr 03, 2023 and Andrey Alekseenko committed Apr 03, 2023
  03ba89a4
- Don't crash when fn2ftp is called with nullptr · be194961
  Andrey Alekseenko authored Apr 03, 2023 and Magnus Lundborg committed Apr 03, 2023
  be194961
Mar 22, 2023
- Docs: Workaround for libstdc++ issue on Ubuntu 22.04 · 4bf4a629
  Andrey Alekseenko authored Feb 13, 2023
  4bf4a629
- SYCL: Fix unsupported SG-size on Windows · 6e1c015d
  Roland Schulz authored Mar 08, 2023 and Andrey Alekseenko committed Mar 22, 2023
  6e1c015d
- Compose dH/dlambda for AWH friction metric · f78f85ef
  Berk Hess authored Mar 22, 2023 and Magnus Lundborg committed Mar 22, 2023
  f78f85ef
Mar 21, 2023
- Properly set compilation flags for OBJECT targets · 616a51a3
  Andrey Alekseenko authored Mar 21, 2023
  616a51a3
Mar 16, 2023
- Update dockerfiles for dependencies and source locations. · 51ea4f42
  M. Eric Irrgang authored Mar 16, 2023
  51ea4f42
Mar 14, 2023
- Avoid using PME decomposition in tests when it's not available · 33029bbf
  Andrey Alekseenko authored Mar 14, 2023
  33029bbf
Mar 11, 2023
- Merge release-2022 into release-2023 · 12677c82
  Andrey Alekseenko authored Mar 11, 2023
  12677c82
Mar 09, 2023
- CI: Disable OpenCL tests on AMD GPUs · 995d6c9c
  Andrey Alekseenko authored Mar 09, 2023
  995d6c9c
Mar 03, 2023
- SYCL: Fix pipelining support in the PME spread kernel · e27166a8
  Andrey Alekseenko authored Mar 03, 2023 and Mark Abraham committed Mar 03, 2023
  e27166a8
- Allow selection of energy term by full name · d6c35717
  Eliane Briand authored Mar 03, 2023 and Andrey Alekseenko committed Mar 03, 2023
  d6c35717
Mar 01, 2023
- MKL CPU FFT: explicitly specify layout · 8086fa43
  Andrey Alekseenko authored Feb 09, 2023 and Mark Abraham committed Mar 01, 2023
  8086fa43
Feb 28, 2023
- Merge branch release-2022 into release-2023 · 74b58ea6
  Andrey Alekseenko authored Feb 28, 2023
  74b58ea6
- GPU PME Pipelining: wait for grid zeroing · 164e43b8
  Andrey Alekseenko authored Feb 28, 2023
  164e43b8
Feb 24, 2023
- Fix HeFFTe MKL · c1fe01e3
  Roland Schulz authored Feb 24, 2023
  
  c1fe01e3
Feb 22, 2023
- Fix indexing in pipelined PME spread · 0a3073d5
  Szilárd Páll authored Feb 22, 2023 and Andrey Alekseenko committed Feb 22, 2023
  0a3073d5
Feb 17, 2023
- Hardware detection: correct sign of nProcessingUnits_min · f1e3cf90
  Andrey Alekseenko authored Feb 17, 2023
  f1e3cf90
Feb 15, 2023
- Reinstate make_ndx test and fix leak · 99ab8659
  Eliane Briand authored Feb 15, 2023 and Mark Abraham committed Feb 15, 2023
  99ab8659
- Fix segfault on calling `make_ndx` without structure file · 62a43ed6
  Eliane Briand authored Feb 15, 2023 and Mark Abraham committed Feb 15, 2023
  62a43ed6
Feb 14, 2023
- Use std::filesystem::equivalent more robustly · ac22cff3
  Mark Abraham authored Feb 14, 2023 and Paul Bauer committed Feb 14, 2023
  ac22cff3