Commits · v2016.5 · googyer / GROMACS

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Feb 16, 2018
- Version 2016.5 · c4c9983e
  Mark Abraham authored Feb 16, 2018
  View commits for tag v2016.5 v2016.5
  c4c9983e
Feb 14, 2018
- Fix grompp net charge check · 93ac68d4
  Berk Hess authored Feb 13, 2018 and Mark Abraham committed Feb 14, 2018
  93ac68d4
Jan 24, 2018
- Move Windows icc config to post-submit testing · e76e61a4
  Mark Abraham authored Jan 24, 2018
  e76e61a4
Jan 09, 2018
- Do not turn on DLB at replica exchange · aa8b4721
  Berk Hess authored Jan 08, 2018 and Mark Abraham committed Jan 09, 2018
  aa8b4721
Jan 08, 2018
- Fix triclinic domain decomposition bug · b1a0f28e
  Berk Hess authored Jan 08, 2018
  b1a0f28e
Dec 21, 2017
- Merge branch release-5-1 into release-2016 · c79758f1
  Mark Abraham authored Dec 22, 2017
  c79758f1
- Bump minor version for theoretical new release · 432fcab8
  Mark Abraham authored Dec 22, 2017
  432fcab8
- Version 5.1.5 · 079db266
  Mark Abraham authored Dec 21, 2017 and Aleksei Iupinov committed Dec 21, 2017
  View commits for tag v5.1.5 v5.1.5
  079db266
Dec 14, 2017
- Avoid confusing message at end of non-dynamical runs · 8f179303
  Mark Abraham authored Dec 12, 2017 and Erik Lindahl committed Dec 14, 2017
  8f179303
- Require -ntmpi with setting -ntomp with GPUs · f10d33f1
  Berk Hess authored Dec 12, 2017
  f10d33f1
Dec 11, 2017
- Fewer messages when -cpi file is not present · c98e6fc7
  Paul Bauer authored Dec 11, 2017
  c98e6fc7
- Disallow combination of PME-user and verlet cutoff · 9283b607
  Paul Bauer authored Dec 06, 2017 and Berk Hess committed Dec 11, 2017
  9283b607
Nov 28, 2017
- Update documention of Nose-Hoover output · f8c70b1d
  Berk Hess authored Nov 28, 2017
  f8c70b1d
- Extend grompp missing energy term message · a61e5a26
  Berk Hess authored Nov 28, 2017
  a61e5a26
Nov 10, 2017
- Fix genion charge summation accuracy · c7d68ac5
  Berk Hess authored Nov 10, 2017
  c7d68ac5
Nov 02, 2017
- Add missing Ewald correction for pme-user · 368b4463
  Berk Hess authored Nov 02, 2017
  368b4463
Nov 01, 2017
- Fix thread-MPI rank choice for orientation restraints · bfe27329
  Mark Abraham authored Oct 30, 2017
  bfe27329
Oct 31, 2017
- Fix nstlist increase warning print · 609dc2e3
  Szilárd Páll authored Oct 31, 2017 and Aleksei Iupinov committed Oct 31, 2017
  609dc2e3
Oct 29, 2017
- Remove incorrect comment for CHARMM tips3p · 65422be4
  Berk Hess authored Oct 29, 2017
  65422be4
Oct 24, 2017
- Fix gmx check for tprs with different #atoms · 23e6e70e
  Berk Hess authored Oct 24, 2017
  23e6e70e
Oct 23, 2017
- Fix incorrect dV/dlambda for walls · 47d74b51
  Berk Hess authored Oct 10, 2017
  47d74b51
Oct 20, 2017
- Clarify docs for Fmax in EM · d15d051f
  Mark Abraham authored Oct 20, 2017
  d15d051f
- Fix warning for confout with periodic molecules · 53473bb9
  Berk Hess authored Oct 18, 2017 and Mark Abraham committed Oct 20, 2017
  53473bb9
Oct 19, 2017
- Disable OpenMP with clang 3.4 post-submit config · 0493bb3d
  Szilárd Páll authored Oct 19, 2017
  0493bb3d
Oct 17, 2017
- Fixed missing entries in nrnb arrays. · bd8f4371
  David van der Spoel authored Oct 17, 2017
  bd8f4371
Sep 23, 2017
- Fix grompp with Andersen massive and no COM removal · d36730ca
  Berk Hess authored Sep 23, 2017
  d36730ca
Sep 21, 2017
- Document t_commrec struct · 32da9572
  Vedran Miletić authored Sep 19, 2017
  32da9572
Sep 15, 2017
- Bumped patch version for next release · f45ad22f
  Mark Abraham authored Sep 06, 2017
  f45ad22f
- Version 2016.4 · fa1ed5e8
  Mark Abraham authored Sep 06, 2017
  View commits for tag v2016.4 v2016.4
  fa1ed5e8
Sep 14, 2017
- Fix nbnxn SIMD 2xNN PME tabulated kernel · 12e9ea41
  Berk Hess authored Sep 14, 2017
  12e9ea41
Sep 12, 2017
- Fix exception in SIMD LJ PME solve · 16f9979f
  Berk Hess authored Sep 08, 2017 and Aleksei Iupinov committed Sep 12, 2017
  16f9979f
Sep 11, 2017
- NVIDIA Volta performance tweaks · bb4128da
  Szilárd Páll authored Sep 04, 2017 and Mark Abraham committed Sep 11, 2017
  bb4128da
- Fix PBC bugs in the swap code · 149c6633
  Berk Hess authored Sep 08, 2017 and Mark Abraham committed Sep 11, 2017
  149c6633
Sep 09, 2017
- Avoid inf in SIMD double sqrt() · 6d32275c
  Berk Hess authored Apr 22, 2017 and Erik Lindahl committed Sep 09, 2017
  6d32275c
Sep 07, 2017
- Enable group-scheme SIMD kernels on recent AVX extensions · b83e2435
  Mark Abraham authored Sep 06, 2017
  b83e2435
- Fix FEP state with rerun · 78e651fd
  Berk Hess authored Sep 07, 2017
  78e651fd
Sep 05, 2017
- Supported quiet trajectory-handling I/O · e8000a3a
  Christoph Junghans authored Aug 13, 2017 and Mark Abraham committed Sep 05, 2017
  e8000a3a
- Fixes for Solaris · abdd3556
  Mark Abraham authored Sep 03, 2017
  abdd3556
Sep 04, 2017
- Merge "Merge branch release-5-1 into release-2016" into release-2016 · 5628745a
  Aleksei Iupinov authored Sep 04, 2017
  
  5628745a
Sep 03, 2017
- Fix compiler flags for using MKL · ffc9d018
  Mark Abraham authored Sep 03, 2017
  ffc9d018