Commits · v2019.3 · Jakub Krajniak / GROMACS

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Jun 14, 2019
- Version 2019.3 · 8980fe75
  Paul Bauer authored Jun 12, 2019
  View commit 8980fe75 2 tags
  8980fe75
- Merge branch release-2018 into release-2019 · 3b807e8e
  Paul Bauer authored Jun 14, 2019
  3b807e8e
Jun 12, 2019
- Fix qsort not being defined on Apple Clang · ceb70742
  Paul Bauer authored Jun 12, 2019
  ceb70742
Jun 11, 2019
- Initialize all of gmx_domdec_comm_t · aa71e19f
  Mark Abraham authored May 29, 2019
  aa71e19f
- Fix residue and molecule indexing in selections · a822b10a
  Paul Bauer authored May 14, 2019 and Mark Abraham committed Jun 11, 2019
  a822b10a
- Extend information for gmxcpp syntax error. · 77e2a317
  Paul Bauer authored Jun 05, 2019
  77e2a317
- Allow AWH geometry 'direction' to be periodic · 11be00e4
  Berk Hess authored May 13, 2019 and Mark Abraham committed Jun 11, 2019
  11be00e4
- Add check for too many grid points in hbond · d886cc08
  Paul Bauer authored Jun 03, 2019 and Mark Abraham committed Jun 11, 2019
  d886cc08
Jun 10, 2019
- Fix gmx wham with angle geometries · 7e3521c2
  Berk Hess authored Jun 10, 2019
  7e3521c2
Jun 05, 2019
- Fix reference SIMD memory alignment · 2795a4ad
  Berk Hess authored May 14, 2019 and Mark Abraham committed Jun 05, 2019
  2795a4ad
May 29, 2019
- Fix missing intermolecular interactions with DD · 3cbf2eb5
  Berk Hess authored May 15, 2019 and Mark Abraham committed May 29, 2019
  3cbf2eb5
- Version 2018.7 · 94c67da6
  Paul Bauer authored May 13, 2019
  View commits for tag v2018.7 v2018.7
  94c67da6
May 27, 2019
- Work around gcc 7 avx512 bug · 9f45a4be
  Berk Hess authored May 16, 2019 and Paul Bauer committed May 27, 2019
  9f45a4be
- Add more info for wrong line endings · 2dc35973
  Paul Bauer authored May 21, 2019
  2dc35973
May 24, 2019
- Fix PQR formatting · f9300d3b
  Paul Bauer authored May 21, 2019 and M. Eric Irrgang committed May 24, 2019
  f9300d3b
- Fix membrane embedding · 63b3d45c
  Paul Bauer authored May 09, 2019
  63b3d45c
May 23, 2019
- Fix SHAKE dH/dlambda contributions · 17967ef5
  Berk Hess authored May 23, 2019 and Mark Abraham committed May 23, 2019
  17967ef5
- Revert "Fixed dvdlambda for SHAKE + FE" · de3a2cac
  Mark Abraham authored May 16, 2019 and Paul Bauer committed May 23, 2019
  de3a2cac
- Add check for allocating too many interactions · 5c4b41ed
  Paul Bauer authored May 21, 2019
  5c4b41ed
May 20, 2019
- Fix equation typo · e6805a76
  Mark Abraham authored May 20, 2019
  e6805a76
May 14, 2019
- Correct user guide postion restraint virial · f63083b6
  Berk Hess authored May 13, 2019
  f63083b6
May 13, 2019
- Prepare for 2018.7 · 87a854fd
  Paul Bauer authored May 13, 2019
  87a854fd
May 07, 2019
- Add an example of using an MPI wrapper compiler · c4fc6bdd
  Mark Abraham authored May 07, 2019
  c4fc6bdd
May 03, 2019
- Removed non-existent AWH mdp option · a2077567
  Berk Hess authored May 03, 2019
  a2077567
May 02, 2019
- Fix FPE in do_steep · f895f84a
  Paul Bauer authored Apr 25, 2019
  f895f84a
Apr 16, 2019
- Prepare for version 2019.3 · 1b67e323
  Paul Bauer authored Apr 11, 2019
  1b67e323
- Version 2019.2 · 11e74ffb
  Paul Bauer authored Apr 11, 2019 and Mark Abraham committed Apr 16, 2019
  View commits for tag v2019.2 v2019.2
  11e74ffb
- Fix off-by-one error in gmx cluster · ec73eb81
  Paul Bauer authored Apr 15, 2019 and Berk Hess committed Apr 16, 2019
  ec73eb81
- Make mdrun -nsteps work again. · abf2b0c7
  Berk Hess authored Mar 08, 2019 and Paul Bauer committed Apr 16, 2019
  abf2b0c7
Apr 15, 2019
- Update 2019 release notes for issue 2845 · 47f62792
  Berk Hess authored Apr 15, 2019 and Paul Bauer committed Apr 15, 2019
  47f62792
- Add user guide note on AVX512 throttle in GPU runs · 1d583444
  Szilárd Páll authored Apr 15, 2019 and Paul Bauer committed Apr 15, 2019
  1d583444
- Fix pdb-related issues · 69731121
  Berk Hess authored Apr 13, 2019 and Mark Abraham committed Apr 15, 2019
  69731121
- Disallow pull geometry direction-periodic with AWH · 793d6266
  Berk Hess authored Apr 15, 2019 and Paul Bauer committed Apr 15, 2019
  793d6266
Apr 13, 2019
- Fix self-consistency tests of hwloc data structures · 2019d8ae
  Mark Abraham authored Apr 09, 2019
  2019d8ae
Apr 12, 2019
- Improve warning messages about duplicate definitions · efa78baa
  Mark Abraham authored Apr 12, 2019
  efa78baa
Apr 09, 2019
- Fix typo in AVX512 detection code · b595dd91
  Mark Abraham authored Apr 09, 2019 and Paul Bauer committed Apr 09, 2019
  b595dd91
Apr 05, 2019
- Fixed manual for dihedral restraints. · ffd89ba4
  David van der Spoel authored Mar 29, 2019 and Mark Abraham committed Apr 05, 2019
  ffd89ba4
- Fixes bug in l-bfgs. · 23c57b58
  Dmitry Morozov authored Apr 03, 2019
  23c57b58
- Revert "Temporarily disable ARM HPC compiler in post-submit" · ce79155b
  Szilárd Páll authored Apr 04, 2019 and Mark Abraham committed Apr 05, 2019
  ce79155b
Apr 04, 2019
- Fix segmentation fault with simulated annealing · 9453ea8c
  Paul Bauer authored Feb 28, 2019
  9453ea8c