Commits · v2022.1 · Brian Andrews / GROMACS

Browse files

Apr 22, 2022
- GROMACS 2022.1 patch release · 2a0f92a8
  Paul Bauer authored Apr 22, 2022
  View commits for tag v2022.1 v2022.1
  2a0f92a8
- Update reference data for Replica Exchange Equivalence tests · 6b90f0e4
  Paul Bauer authored Apr 22, 2022 and Andrey Alekseenko committed Apr 22, 2022
  6b90f0e4
- Remove nullptr dereference · 8ed64cba
  Berk Hess authored Apr 22, 2022
  8ed64cba
- Check GPU direct halo comm limitation with PME tuning · bdfdb27d
  Berk Hess authored Apr 22, 2022 and Paul Bauer committed Apr 22, 2022
  bdfdb27d
- Fix ekindata checkpointing · d4360534
  Berk Hess authored Apr 22, 2022 and Paul Bauer committed Apr 22, 2022
  d4360534
Apr 20, 2022
- Release note announce rename master to main · bd810fb4
  Christian Blau authored Apr 20, 2022
  bd810fb4
Apr 19, 2022
- Merge release-2021 into release-2022 · c3630460
  Paul Bauer authored Apr 19, 2022
  c3630460
- Correct reference manual formula for SD integrator · 2f75e6f3
  Berk Hess authored Apr 19, 2022 and Paul Bauer committed Apr 19, 2022
  2f75e6f3
Apr 13, 2022
- Clarify Coulomb self terms in reference manual · e6cf6982
  Berk Hess authored Apr 13, 2022 and Paul Bauer committed Apr 13, 2022
  e6cf6982
- Fix missing GPU comm enabling in an MPI CI test · a154ed86
  Szilárd Páll authored Apr 13, 2022 and Paul Bauer committed Apr 13, 2022
  a154ed86
- Release note: Apply right force transformation in densityfitting · 4ea56fd6
  Christian Blau authored Apr 13, 2022 and Paul Bauer committed Apr 13, 2022
  4ea56fd6
- Add missing colon in bash GMXRC file · 91d0a6ac
  Paul Bauer authored Apr 13, 2022
  91d0a6ac
- Apply right force transformation in densityfitting · 8ab5704e
  Christian Blau authored Apr 13, 2022
  8ab5704e
- Allow incomplete information when extracting clusters · 6b8834da
  Paul Bauer authored Apr 13, 2022
  6b8834da
Apr 12, 2022
- Remove outdated known issue for CUDA 11.3 · c24ac3b8
  Paul Bauer authored Apr 12, 2022 and Andrey Alekseenko committed Apr 12, 2022
  c24ac3b8
- Backport: Introduce gradient of affine transformation · cba4fefc
  Christian Blau authored Apr 12, 2022 and Paul Bauer committed Apr 12, 2022
  cba4fefc
- Remove false positives from FE excluded pair check · b2e7b512
  Berk Hess authored Apr 12, 2022 and Paul Bauer committed Apr 12, 2022
  b2e7b512
- Avoid abort due to high forces when using rerun · fd4550fc
  Paul Bauer authored Apr 12, 2022
  fd4550fc
- Fix g96 file writing · 8d4fe4a9
  Paul Bauer authored Apr 12, 2022 and Christian Blau committed Apr 12, 2022
  8d4fe4a9
- Disable PME GPU decomposition · 0adabe49
  Szilárd Páll authored Apr 12, 2022 and Paul Bauer committed Apr 12, 2022
  0adabe49
- gmx sans: Use correct scattering length for hydrogens · 185efff4
  Andrey Alekseenko authored Apr 12, 2022 and Paul Bauer committed Apr 12, 2022
  185efff4
Apr 11, 2022
- Fix mdrun energy group management · a7a94a38
  Berk Hess authored Apr 11, 2022
  a7a94a38
- Add *env* parameter to gmxapi.commandline_operation. · 4203b238
  M. Eric Irrgang authored Apr 11, 2022 and Paul Bauer committed Apr 11, 2022
  4203b238
- Fix incorrect TPI pairlist buffer · 6ed1adf9
  Berk Hess authored Apr 11, 2022 and Paul Bauer committed Apr 11, 2022
  6ed1adf9
- Correct shear manual Couette -> Poiseuille · bf032fab
  Berk Hess authored Mar 28, 2022 and Paul Bauer committed Apr 11, 2022
  
  bf032fab
- Correct free-energy (de)coupling integrator check · 7aba87d7
  Berk Hess authored Apr 08, 2022 and Magnus Lundborg committed Apr 11, 2022
  
  7aba87d7
Apr 08, 2022
- Fix typos in DLB output message · 4b32049e
  Carsten authored Apr 08, 2022 and Andrey Alekseenko committed Apr 08, 2022
  4b32049e
- Fix symbol clash discovered by Fedora testing · 3b25655a
  Paul Bauer authored Apr 08, 2022 and Andrey Alekseenko committed Apr 08, 2022
  3b25655a
- Add missing release note · 76167026
  Paul Bauer authored Apr 08, 2022 and Mark Abraham committed Apr 08, 2022
  76167026
- Fix nvcc flag detection for gcc-11 · adfaeb87
  Paul Bauer authored Apr 08, 2022
  adfaeb87
Mar 20, 2022
- Remove -unsat option from gmx order · 420dcb20
  Paul Bauer authored Mar 20, 2022 and Erik Lindahl committed Mar 20, 2022
  420dcb20
Mar 17, 2022
- Correctly check for FE lambda going over 1 during preprocessing · 487177be
  Eliane Briand authored Mar 17, 2022 and Christian Blau committed Mar 17, 2022
  487177be
- Fixed two minor unit test errors discovered by Fedora testing · ce9e3699
  Erik Lindahl authored Mar 17, 2022 and Paul Bauer committed Mar 17, 2022
  ce9e3699
- Fix regression test version handling · 3a3e144a
  Mark Abraham authored Mar 17, 2022 and Paul Bauer committed Mar 17, 2022
  3a3e144a
Mar 16, 2022
- Add missing F suffix to float literals SYCL nbnxm kernel · 9cd789ea
  Szilárd Páll authored Mar 03, 2022 and Magnus Lundborg committed Mar 16, 2022
  9cd789ea
Mar 08, 2022
- Use correct number of atoms in GPU Update kernels · c9994bb6
  Szilárd Páll authored Mar 08, 2022 and Andrey Alekseenko committed Mar 08, 2022
  c9994bb6
- SYCL: Use sycl::fma instead of fma · 63344be6
  Andrey Alekseenko authored Mar 08, 2022
  63344be6
Mar 02, 2022
- Linting for rebase/merge error. · 3e6b56f8
  M. Eric Irrgang authored Mar 02, 2022
  3e6b56f8
Feb 28, 2022
- Add a check for k0 != 0 to avoid divide by zero error in distance restraint calculation. · 1c2045ce
  Benjamin Eltzner authored Feb 28, 2022 and Erik Lindahl committed Feb 28, 2022
  1c2045ce
Feb 25, 2022
- Add missing entry to color DSSP PPII-helices · 7d688199
  Erik Lindahl authored Feb 25, 2022 and Andrey Alekseenko committed Feb 25, 2022
  7d688199