Commits · v2023.4 · Wang Sihan / GROMACS

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Jan 24, 2024
- GROMACS 2023.4 release · ffc4d881
  Farzaneh Jalalypour authored Jan 24, 2024 and Magnus Lundborg committed Jan 24, 2024
  View commits for tag v2023.4 v2023.4
  ffc4d881
Jan 23, 2024
- Change Berendsen suggestion to C-rescale · 8cbca18c
  Berk Hess authored Jan 23, 2024
  8cbca18c
Jan 22, 2024
- Disable use of RDTSCP in macOS CI on GitHub · e3ae9a76
  Andrey Alekseenko authored Jan 22, 2024
  e3ae9a76
Jan 12, 2024
- Add missing synchronization after local F clearing on NS steps · 3fc4b501
  Andrey Alekseenko authored Jan 12, 2024 and Magnus Lundborg committed Jan 12, 2024
  3fc4b501
Jan 11, 2024
- Removed broken TNG test · 6c62815f
  Magnus Lundborg authored Jan 11, 2024
  6c62815f
- Add known issue for PME decomposition task assignment · eb59b42d
  Mark Abraham authored Jan 11, 2024
  eb59b42d
Jan 08, 2024
- Add test for too large AWH FE difference · 35727276
  Berk Hess authored Dec 13, 2023 and Magnus Lundborg committed Jan 08, 2024
  35727276
Dec 22, 2023
- gmx msd: Add proper error reporting when time rounding fails · 9b17a11f
  Andrey Alekseenko authored Dec 22, 2023 and Paul Bauer committed Dec 22, 2023
  9b17a11f
Dec 15, 2023
- Change another AWH assert to a throw · 923ea303
  Berk Hess authored Dec 15, 2023 and Paul Bauer committed Dec 15, 2023
  923ea303
- Don't find MPI when we aren't going to use it · 523a89d5
  Mark Abraham authored Dec 15, 2023
  523a89d5
Dec 14, 2023
- Fix segv in grompp with AWH and FEP without FEP states · 64cb05a3
  Berk Hess authored Dec 14, 2023 and Andrey Alekseenko committed Dec 14, 2023
  64cb05a3
Dec 13, 2023
- Add check on neighbor energies with AWH FE · 8715db6e
  Berk Hess authored Dec 13, 2023
  8715db6e
Dec 12, 2023
- Improve AWH manual diffusion comments · 08075132
  Berk Hess authored Dec 12, 2023 and Andrey Alekseenko committed Dec 12, 2023
  
  08075132
- Clarify cuFFTMp and NVSHMEM compatibility installation doc · 6743d438
  Alan Gray authored Dec 12, 2023 and Mark Abraham committed Dec 12, 2023
  6743d438
- Only share AWH correlation tensor integral over main ranks. · a2303e31
  Magnus Lundborg authored Dec 12, 2023 and Andrey Alekseenko committed Dec 12, 2023
  a2303e31
- Change grompp AWH diffusion warning to a note · 9646c29a
  Berk Hess authored Nov 30, 2023 and Mark Abraham committed Dec 12, 2023
  9646c29a
- Work around build issues with Boost 1.83 · 2c405217
  Andrey Alekseenko authored Nov 13, 2023
  2c405217
- Fixed duplicate numerical entries in reference list. · d987752d
  Magnus Lundborg authored Dec 12, 2023 and Andrey Alekseenko committed Dec 12, 2023
  d987752d
- Include header for type used · 6bd54345
  Mark Abraham authored Dec 12, 2023 and Andrey Alekseenko committed Dec 12, 2023
  6bd54345
- Fixed typo in the reference manual · cb2a24f0
  Magnus Lundborg authored Dec 12, 2023 and Mark Abraham committed Dec 12, 2023
  
  cb2a24f0
- Replaced broken links to www.gromacs.org · a09fbc7f
  Vedran Miletić authored Nov 16, 2023 and Mark Abraham committed Dec 12, 2023
  a09fbc7f
- Add missing headers to fix build with libc++-17 · 0dc049fe
  Andrey Alekseenko authored Nov 17, 2023 and Mark Abraham committed Dec 12, 2023
  
  0dc049fe
- CI: Use GPU for cuFFTMp build job · 91b35b26
  Andrey Alekseenko authored Dec 12, 2023 and Mark Abraham committed Dec 12, 2023
  91b35b26
Nov 09, 2023
- Increase tolerance for one continuation test · f4c99a11
  Berk Hess authored Nov 09, 2023 and Magnus Lundborg committed Nov 09, 2023
  f4c99a11
Nov 07, 2023
- CITATION.cff: LGPL-2.1 -> LGPL-2.1-or-later · 1df10175
  Andrey Alekseenko authored Oct 19, 2023 and Szilárd Páll committed Nov 07, 2023
  1df10175
Oct 25, 2023
- Docs: fix formatting of 2016 "Performance improvements" · 4fe132ef
  Andrey Alekseenko authored Oct 25, 2023
  
  4fe132ef
Oct 19, 2023
- Prepare branch for 2023.4 point release · 8dc984c4
  Tatiana Shugaeva authored Oct 19, 2023 and Magnus Lundborg committed Oct 19, 2023
  
  8dc984c4
- GROMACS 2023.3 release · 5e5ea27d
  Tatiana Shugaeva authored Oct 19, 2023
  View commits for tag v2023.3 v2023.3
  5e5ea27d
Oct 18, 2023
- Add env.var. to set NBNxM pressure tolerance · 7e44e42b
  Berk Hess authored Oct 18, 2023 and Magnus Lundborg committed Oct 18, 2023
  7e44e42b
- Add print of NBNxM missing LJ interactions in pressure · 254c2958
  Berk Hess authored Oct 18, 2023 and Mark Abraham committed Oct 18, 2023
  254c2958
- [doc] cuFFTMp based PME decomposition build broken with NVHPC SDK 23.3+ · 9b93b8a4
  Mahesh Doijade authored Oct 18, 2023 and Magnus Lundborg committed Oct 18, 2023
  9b93b8a4
- Update mdrun -gputasks description · 4789d9bf
  Berk Hess authored Oct 18, 2023 and Mark Abraham committed Oct 18, 2023
  
  4789d9bf
- SYCL: Avoid performance regression with ROCm 5.5 on MI250X (part 2) · cb23de8f
  Andrey Alekseenko authored Oct 18, 2023 and Szilárd Páll committed Oct 18, 2023
  cb23de8f
- Fix legends in XVG extracted from AWH energy file · 2326c8b6
  Andrea Pasquadibisceglie authored Oct 18, 2023 and Magnus Lundborg committed Oct 18, 2023
  2326c8b6
Oct 17, 2023
- OpenCL: Add workaround for AppleSilicon · 52860711
  Andrey Alekseenko authored Oct 17, 2023 and Magnus Lundborg committed Oct 17, 2023
  52860711
- OpenCL tests: release command queue instead of context · 578a1547
  Andrey Alekseenko authored Oct 17, 2023 and Mark Abraham committed Oct 17, 2023
  578a1547
- Report failures with gcc 12 on POWER9 as a known issue · a094f5d2
  Magnus Lundborg authored Oct 17, 2023 and Andrey Alekseenko committed Oct 17, 2023
  a094f5d2
- SYCL: Avoid performance regression with ROCm 5.5 on MI250X · 7710fbbc
  Andrey Alekseenko authored Sep 29, 2023 and Mark Abraham committed Oct 17, 2023
  7710fbbc
- Update virtual site velocities at regular intervals. · a60e54a3
  Magnus Lundborg authored Oct 17, 2023
  a60e54a3
Oct 16, 2023
- Add higher LJ derivatives to Verlet buffer estimate · fa29b1ae
  Berk Hess authored Oct 16, 2023 and Magnus Lundborg committed Oct 16, 2023
  fa29b1ae