Commits · v2016.4 · evetsso / GROMACS

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Sep 15, 2017
- 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
- Merge branch release-5-1 into release-2016 · 681cafc3
  Mark Abraham authored Sep 03, 2017
  681cafc3
Aug 25, 2017
- Fix flat-bottomed position restraints with multiple ranks · 62827ffd
  Mark Abraham authored Aug 25, 2017
  62827ffd
Aug 21, 2017
- Fix compilation issues with ARM SIMD · 54042f4b
  Mark Abraham authored Jul 13, 2017
  54042f4b
Aug 18, 2017
- Improve the "files not present" error message · c33d8d64
  Vedran Miletić authored Aug 14, 2017 and Mark Abraham committed Aug 19, 2017
  c33d8d64
Aug 17, 2017
- Merge "Merge branch release-5-1 into release-2016" into release-2016 · 2e590059
  Aleksei Iupinov authored Aug 17, 2017
  
  2e590059
Aug 15, 2017
- Migrate some of the terminology pages · aee3a691
  Vedran Miletić authored Jun 13, 2017
  aee3a691
- Migrate the documentation of the run-time errors · 645414bb
  Vedran Miletić authored Jun 13, 2017
  645414bb
- Worked around missing OpenMP implementation in orires. · 71a17da6
  David van der Spoel authored Aug 02, 2017 and Mark Abraham committed Aug 15, 2017
  71a17da6
- Merge branch release-5-1 into release-2016 · 8e717d9d
  Mark Abraham authored Aug 15, 2017
  8e717d9d
- CUDA 9/Volta support for the nonbonded module · 97f9f399
  jirikraus authored Jul 19, 2017 and Mark Abraham committed Aug 15, 2017
  97f9f399
- Fix value of Ewald shift · 3f970c00
  Mark Abraham authored Jul 20, 2017
  3f970c00
Aug 10, 2017
- Corrected the PDF manual to reflect that all tools are called gmx <tool> · f05b81c6
  Carsten authored Aug 10, 2017
  f05b81c6
Aug 06, 2017
- Removed unused host-side allocation code · 386f0e38
  Mark Abraham authored Aug 06, 2017
  386f0e38
Aug 03, 2017
- Fix orientation restraint reference · 3e3c2ea0
  Berk Hess authored Jul 27, 2017
  3e3c2ea0
- Add check for nr of orientation restraints · 4b55c751
  Berk Hess authored Jul 26, 2017 and Mark Abraham committed Aug 03, 2017
  4b55c751
- Fix bugs with orientation restraints · 28a8ba32
  Berk Hess authored Jul 25, 2017 and Mark Abraham committed Aug 03, 2017
  28a8ba32
- Added missing .mdp file documentation for the enforced rotation module · 138379c4
  Carsten authored Jul 06, 2017 and Mark Abraham committed Aug 03, 2017
  138379c4
Jul 11, 2017
- Fix formatting of gmx msd Description · ba602c13
  Vedran Miletić authored Jul 04, 2017 and Vedran Miletić committed Jul 11, 2017
  ba602c13
Jun 28, 2017
- Fix specification for gcc-6 · 1565710a
  Mark Abraham authored Jun 28, 2017
  1565710a
Jun 27, 2017
- Minor improvements to test configs · 8d39c516
  Mark Abraham authored Jun 21, 2017
  8d39c516
Jun 23, 2017
- Fixed #2206 IMD interface malfunctions · 4fbe1650
  Carsten authored Jun 23, 2017
  4fbe1650
Jun 20, 2017
- Re-enable accidentally lost DD warning · 8d2584c3
  Szilárd Páll authored Jun 19, 2017 and Berk Hess committed Jun 20, 2017
  8d2584c3
Jun 16, 2017
- Fixed a consistency check in make_edi for flooding · 3f1eb0a0
  Carsten authored Jun 15, 2017
  3f1eb0a0
Jun 12, 2017
- Disable PME tuning with the group scheme · 9c887415
  Berk Hess authored Jun 10, 2017 and Mark Abraham committed Jun 12, 2017
  9c887415
- Fix null pointer print in DD · 07da80b9
  Berk Hess authored Jun 12, 2017
  07da80b9
Jun 08, 2017
- Fix COM pull force with SD · 41fa5855
  Berk Hess authored Jun 08, 2017
  41fa5855
Jun 07, 2017
- Document floating-point arithmetic · 279eba76
  Vedran Miletić authored Jun 06, 2017 and Erik Lindahl committed Jun 07, 2017
  279eba76
- Expand Performance section of the user guide · 57836e7e
  Vedran Miletić authored Jun 06, 2017 and Aleksei Iupinov committed Jun 07, 2017
  57836e7e