Commits · main · Aurelien Jarno / GROMACS

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Jan 26, 2024
- Generate NBNxM diagonal masks · fd7fd2fa
  Berk Hess authored Jan 26, 2024
  fd7fd2fa
Jan 11, 2024
- Remove duplicate globalAtomGroupIndices · 9416dd65
  Berk Hess authored Jan 11, 2024 and Andrey Alekseenko committed Jan 11, 2024
  9416dd65
- Pin out-of-place buffers for GPU-direct halo exchange · 4561b6f8
  Andrey Alekseenko authored Jan 03, 2024 and Szilárd Páll committed Jan 11, 2024
  4561b6f8
Jan 09, 2024
- Remove duplicates constexpr log2 function · d5f5830a
  Andrey Alekseenko authored Jan 09, 2024
  
  d5f5830a
Jan 08, 2024
- Merge release-2024 into main · e40a3cfc
  Andrey Alekseenko authored Jan 08, 2024
  
  e40a3cfc
- Replaced magic numbers in gmx pre-process asserts · f7724e6e
  Vedran Miletić authored Dec 21, 2023 and Mark Abraham committed Jan 08, 2024
  
  f7724e6e
- Avoid throwing in normal path · 45f6c9a7
  Mark Abraham authored Jan 08, 2024 and Magnus Lundborg committed Jan 08, 2024
  45f6c9a7
Dec 18, 2023
- Merge branch 'release-2023' into 'release-2024' · 2a372491
  Magnus Lundborg authored Dec 18, 2023
  
  2a372491
Dec 16, 2023
- CI: Add AdaptiveCpp 23.10 with ROCm 5.7.1 · 242e4353
  Andrey Alekseenko authored Dec 16, 2023 and Paul Bauer committed Dec 16, 2023
  
  242e4353
Dec 15, 2023
- Remove more outdated SYCL workarounds · df4975c1
  Andrey Alekseenko authored Dec 15, 2023 and Mark Abraham committed Dec 15, 2023
  
  df4975c1
- 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
- Cleaned up whitespace inconsistencies in rtp files · fe389693
  Vedran Miletić authored Dec 07, 2023 and Magnus Lundborg committed Dec 15, 2023
  fe389693
- CI: Remove outdated workaround for Intel GPUs · 7af01ee0
  Andrey Alekseenko authored Dec 15, 2023 and Mark Abraham committed Dec 15, 2023
  7af01ee0
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
- CMake: preserve GMX_DESCRIBE_BLAS/LAPACK on reconfigure · 25dab7ce
  Andrey Alekseenko authored Nov 21, 2023
  25dab7ce
- Add entry for CYX-CYX in specbond.dat · 1a6cdcc5
  Magnus Lundborg authored Dec 14, 2023
  1a6cdcc5
Dec 13, 2023
- Add check on neighbor energies with AWH FE · 8715db6e
  Berk Hess authored Dec 13, 2023
  8715db6e
Dec 12, 2023
- Merge release-2024 into main · ca7d7745
  Andrey Alekseenko authored Dec 12, 2023
  
  ca7d7745
- Update viscosity manual · 95b6f657
  Berk Hess authored Dec 12, 2023 and Andrey Alekseenko committed Dec 12, 2023
  
  95b6f657
- 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
- Remove extra placeholders in debug printf · f5a20a6f
  Andrey Alekseenko authored Feb 08, 2023
  
  f5a20a6f
- Only share AWH correlation tensor integral over main ranks. · a2303e31
  Magnus Lundborg authored Dec 12, 2023 and Andrey Alekseenko committed Dec 12, 2023
  a2303e31
- Update TNG: Fix sorting in huffman algorithm · 7b84b936
  Magnus Lundborg authored Dec 12, 2023
  7b84b936
- Change grompp AWH diffusion warning to a note · 9646c29a
  Berk Hess authored Nov 30, 2023 and Mark Abraham committed Dec 12, 2023
  9646c29a
- Merge release-2023 into release-2024 · 9cb5b490
  Andrey Alekseenko authored Dec 12, 2023
  9cb5b490
- 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
- Do not always share AWH corr. tensor data across all ranks · ce8024bb
  Magnus Lundborg authored Dec 12, 2023
  ce8024bb
- 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
Dec 07, 2023
- Add deprecation warning for old tools · 95b9b689
  Alexey Shvetsov authored Dec 07, 2023 and Andrey Alekseenko committed Dec 07, 2023
  95b9b689
- Upgrade to TNG version 1.8.4 · e7786eea
  Magnus Lundborg authored Dec 07, 2023
  
  e7786eea
Dec 06, 2023
- Renaming of Xp in GPU update · 69d99d6f
  Alan Gray authored Dec 06, 2023
  69d99d6f
Dec 05, 2023
- Log MPI library version · ffe565fe
  Mark Abraham authored Dec 05, 2023 and Magnus Lundborg committed Dec 05, 2023
  ffe565fe
Nov 30, 2023
- Remove numero symbol from ndx for hbond · 1bdfffd9
  Alexey Shvetsov authored Nov 30, 2023 and Berk Hess committed Nov 30, 2023
  1bdfffd9