Commits · master · Bine Brank / GROMACS

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Feb 16, 2022
- Add support to auto-detect CUDA-aware support with MPICH · ae95fd70
  Gaurav Garg authored Feb 16, 2022 and Szilárd Páll committed Feb 16, 2022
  ae95fd70
Feb 04, 2022
- Merge branch release-2022 master · 7dec3a3f
  Paul Bauer authored Feb 04, 2022
  7dec3a3f
Feb 03, 2022
- Fix clang-tidy for internal xdr · 022f6c3d
  Paul Bauer authored Feb 03, 2022
  022f6c3d
- Merge release-2021 into release-2022 · 09b793ca
  Paul Bauer authored Feb 03, 2022
  09b793ca
- Disable GPU direct communication with MTS and swap · cdb372f1
  Szilárd Páll authored Feb 03, 2022 and Paul Bauer committed Feb 03, 2022
  cdb372f1
- Add section on shearing to reference manual · 0ccf5e57
  Berk Hess authored Feb 03, 2022 and Paul Bauer committed Feb 03, 2022
  
  0ccf5e57
- Add MTS to the reference manual · ea0e30fc
  Berk Hess authored Feb 03, 2022 and Paul Bauer committed Feb 03, 2022
  ea0e30fc
- Add grompp check for exclusion distances · b49a0b31
  Berk Hess authored Feb 03, 2022 and Paul Bauer committed Feb 03, 2022
  b49a0b31
- Add MTS to the reference manual · cc46082c
  Berk Hess authored Feb 03, 2022 and Paul Bauer committed Feb 03, 2022
  cc46082c
- Merge release-2020 into release-2021 · 345ef77f
  Paul Bauer authored Feb 03, 2022
  345ef77f
- Avoid clang warnings about anonymous namespace in headers · f6fa96fb
  Erik Lindahl authored Feb 03, 2022 and Paul Bauer committed Feb 03, 2022
  f6fa96fb
- GROMACS 2020.7 release · a727f42e
  Paul Bauer authored Feb 03, 2022
  a727f42e
- Avoid NaN RMSD for gmx energy output · 7676c5c8
  Berk Hess authored Feb 03, 2022
  7676c5c8
Feb 02, 2022
- Add release note for restraint potential fix · cc61bbd4
  Paul Bauer authored Feb 02, 2022 and Sebastian Wingbermühle committed Feb 02, 2022
  cc61bbd4
- Do not warn about GPU update + DD lacking testing · 968a4298
  Szilárd Páll authored Feb 02, 2022
  968a4298
- Fix energy calculation in case of strong distance restraint violation. · cdf9e401
  Benjamin Eltzner authored Feb 02, 2022 and Paul Bauer committed Feb 02, 2022
  cdf9e401
- Assert on receive out-of-place in GPU halo exchange · fad64df2
  Alan Gray authored Feb 02, 2022 and Berk Hess committed Feb 02, 2022
  fad64df2
- Remove unstable timing test · e093e47d
  Paul Bauer authored Feb 02, 2022 and Joe Jordan committed Feb 02, 2022
  e093e47d
- Fix years in copyright note · 0b734edb
  Artem Zhmurov authored Feb 02, 2022 and Andrey Alekseenko committed Feb 02, 2022
  
  0b734edb
- Fix manual formula for 3fd virtual site · 5f97c776
  Paul Bauer authored Feb 02, 2022 and Andrey Alekseenko committed Feb 02, 2022
  5f97c776
- Fix disulfide dihedral generation for GROMOS force fields · 50929598
  Erik Lindahl authored Feb 02, 2022 and Andrey Alekseenko committed Feb 02, 2022
  50929598
- Parse contributor information from AUTHORS file · 53bbd60c
  Erik Lindahl authored Feb 02, 2022 and Paul Bauer committed Feb 02, 2022
  53bbd60c
- Cherry pick to fix improved SIMD angles() · 2961a0b3
  Paul Bauer authored Feb 02, 2022 and Andrey Alekseenko committed Feb 02, 2022
  2961a0b3
- Do not print full copyright info to stdout · c3dae4d2
  Erik Lindahl authored Feb 02, 2022 and Paul Bauer committed Feb 02, 2022
  c3dae4d2
- Cherry pick to fix issue with sample_restraint · 034fa3ec
  Paul Bauer authored Feb 02, 2022
  034fa3ec
- Correct title in current tool output · 3dda32b6
  Berk Hess authored Feb 01, 2022 and Artem Zhmurov committed Feb 02, 2022
  3dda32b6
Feb 01, 2022
- Fix broken VSX compiles on gcc-10 and later · 3341943a
  Erik Lindahl authored Feb 01, 2022 and Mark Abraham committed Feb 01, 2022
  3341943a
- Extend FEP exclusion distance error message · f54eaf30
  Berk Hess authored Feb 01, 2022 and Andrey Alekseenko committed Feb 01, 2022
  f54eaf30
- Fix clang tidy error in pmetest · 3ba432c9
  Szilárd Páll authored Jan 31, 2022 and Andrey Alekseenko committed Feb 01, 2022
  3ba432c9
- Fix gcc-11 warnings for Arm hosts · f615d98d
  Erik Lindahl authored Feb 01, 2022 and Mark Abraham committed Feb 01, 2022
  f615d98d
Jan 31, 2022
- Minor updates to SYCL install guide · 7f9791e4
  Andrey Alekseenko authored Jan 31, 2022 and Erik Lindahl committed Jan 31, 2022
  7f9791e4
- Correct AWH interval units in user guide · 3d01d250
  Berk Hess authored Jan 31, 2022 and Andrey Alekseenko committed Jan 31, 2022
  3d01d250
Jan 30, 2022
- Fix clang-tidy error · 390078c1
  Andrey Alekseenko authored Jan 30, 2022 and Erik Lindahl committed Jan 30, 2022
  390078c1
Jan 28, 2022
- Fix FFT errors when using hipSYCL with CUDA backend · 989716c6
  Andrey Alekseenko authored Jan 28, 2022 and Szilárd Páll committed Jan 28, 2022
  989716c6
- SYCL: Disable L0 backend with oneAPI 2022.0 · c499192c
  Andrey Alekseenko authored Jan 28, 2022
  c499192c
- Fix MKL SYCL warnings · 2f034351
  Roland Schulz authored Jan 28, 2022 and Andrey Alekseenko committed Jan 28, 2022
  
  2f034351
- Update potential-switch formula in docs · 4544f350
  Andrey Alekseenko authored Jan 28, 2022 and Erik Lindahl committed Jan 28, 2022
  4544f350
Jan 27, 2022
- Allow GPU PME computation to function even with zero atoms in a rank · ff39dbf5
  Gaurav Garg authored Jan 27, 2022 and Andrey Alekseenko committed Jan 27, 2022
  ff39dbf5
Jan 26, 2022
- Fix CUDA prune kernels broken by leftover code · bdb6b98d
  Szilárd Páll authored Jan 26, 2022
  bdb6b98d
- Allow staged comms from PME GPU to PP CPU · f6ff52a0
  Alan Gray authored Jan 26, 2022 and Szilárd Páll committed Jan 26, 2022
  f6ff52a0