Commits · v2023.5 · Wang Sihan / GROMACS

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May 03, 2024
- GROMACS 2023.5 release · c3d027b7
  Lukas Müllender authored May 03, 2024
  View commits for tag v2023.5 v2023.5
  c3d027b7
May 01, 2024
- Docs: Fix typos in 2023 release notes · 467eabf1
  Andrey Alekseenko authored May 01, 2024
  
  467eabf1
Apr 26, 2024
- Disable update groups with mdrun -rerun · d0bb3b3f
  Berk Hess authored Apr 26, 2024 and Mark Abraham committed Apr 26, 2024
  d0bb3b3f
Apr 24, 2024
- Fix tool names (e.g., g_energy to gmx energy) in some commands · 922e31f7
  Magnus Lundborg authored Apr 24, 2024 and Andrey Alekseenko committed Apr 24, 2024
  922e31f7
Apr 09, 2024
- Fix MTS constraint dH/dlambda contribution · 2de89cf8
  Berk Hess authored Apr 09, 2024
  2de89cf8
Apr 08, 2024
- Disallow, again, SD with MTS · da9a5f30
  Berk Hess authored Apr 08, 2024
  da9a5f30
Apr 05, 2024
- Fix invalid memory access in `gmx make_ndx` when using splitres/splitat · 0fe1f559
  Andrey Alekseenko authored Apr 05, 2024 and Magnus Lundborg committed Apr 05, 2024
  0fe1f559
Apr 02, 2024
- Fix make_ndx splitres behavior · 35aa2b31
  Andrey Alekseenko authored Apr 02, 2024
  35aa2b31
Mar 18, 2024
- Remove double counting of dispersion corr. with EM · e27a0d86
  Berk Hess authored Mar 18, 2024
  e27a0d86
Mar 12, 2024
- Fix PBC treatment for Verlet buffer density · 433086ae
  Berk Hess authored Mar 12, 2024 and Mark Abraham committed Mar 12, 2024
  433086ae
Mar 11, 2024
- Separate scheduling events for X and F GPU halo exchanges · 8b707e14
  Alan Gray authored Mar 07, 2024
  8b707e14
Feb 26, 2024
- Correct nonbonded-benchmark combination rules · b001b50a
  Berk Hess authored Jan 29, 2024 and Paul Bauer committed Feb 26, 2024
  b001b50a
Feb 19, 2024
- Ensure diagonal scaling with diagonal PR coupling · db90c399
  Berk Hess authored Feb 19, 2024 and Magnus Lundborg committed Feb 19, 2024
  db90c399
Feb 07, 2024
- Fix the implementation bug in spread_vsite1 · 94f5b1b0
  CxhMyself authored Feb 07, 2024 and Mark Abraham committed Feb 07, 2024
  94f5b1b0
Feb 02, 2024
- CI: Update GitHub actions · e77bb55c
  Andrey Alekseenko authored Feb 02, 2024
  e77bb55c
- RISC-V: use RDTIME instead of RDCYCLE · c8bd321f
  Andrey Alekseenko authored Feb 02, 2024 and Magnus Lundborg committed Feb 02, 2024
  c8bd321f
Jan 25, 2024
- Prepare branch for 2023.5 point release · acdbba7e
  Farzaneh Jalalypour authored Jan 25, 2024 and Mark Abraham committed Jan 25, 2024
  acdbba7e
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