Commits · v4.6.2 · googyer / GROMACS · GitLab

May 30, 2013
- New patch release 4.6.2 · c6ea5b23
  Mark Abraham authored May 30, 2013
  View commits for tag v4.6.2 v4.6.2
  c6ea5b23
- fix unnecessary switch to polling GPU wait · 26728877
  Szilárd Páll authored Mar 07, 2013
  26728877
- fix thread-safety issue in affinity layout detection · e5d22a35
  Szilard Pall authored May 27, 2013
  e5d22a35
- add workaround for clang on AMD with FMA · 34a402e7
  Szilard Pall authored Apr 29, 2013
  34a402e7
- Added GROMOS96 54A7 force field files. · 2e7ace75
  Justin Lemkul authored May 22, 2013
  2e7ace75
- fix thread offset + stride check · 7c08c485
  Szilard Pall authored May 27, 2013
  7c08c485
- Fixing the constraint dhdl term in shake · 714b43e2
  Michael Shirts authored May 26, 2013
  714b43e2
- Fixes #1194 error reading 4.5.5 tpr files with dihres · 3ec882b8
  David van der Spoel authored May 01, 2013
  3ec882b8
- Work around for correct treatment of all-vs-all · 6a8acbaa
  Mark Abraham authored May 24, 2013
  6a8acbaa
May 28, 2013
- Fixed calculation of slab buffer size for flexible potentials. · 49773f60
  Carsten authored May 21, 2013
  49773f60
- Fix an error in selection online help. · f6c0084a
  Teemu Murtola authored May 24, 2013
  f6c0084a
- Fix for a rare condition in flexible rotation potentials. · f762a4f8
  Carsten authored May 23, 2013
  f762a4f8
May 27, 2013
- minor function argument cleanup · 5fdd5008
  Szilard Pall authored May 27, 2013
  5fdd5008
- Code cleanup in enforced rotation module, remove warnings. · 4da42508
  Carsten authored May 22, 2013
  4da42508
May 26, 2013
- Fix of memory leak · 1babb4bb
  Michael Shirts authored May 26, 2013 and Mark Abraham committed May 26, 2013
  1babb4bb
May 25, 2013
- Make FFT detection quieter when nothing is changing · d1922ddd
  Mark Abraham authored Apr 14, 2013
  d1922ddd
May 24, 2013
- Fixed a potential race condition in tMPI_Thread_create() · e4229dee
  Sander Pronk authored May 21, 2013
  e4229dee
May 22, 2013
- Clarify g_gyrate -h · 76e73a6c
  Mark Abraham authored May 22, 2013
  76e73a6c
- Fix g_chi -omega · b0dd1667
  Mark Abraham authored Apr 30, 2013
  b0dd1667
- Fix genion -nq and -pq when using -neutral · 9dc3fe4a
  Pedro Lacerda authored May 20, 2013
  9dc3fe4a
May 21, 2013
- Updated grompp cut-off and PME-Switch checks · f78f0dc8
  Mark Abraham authored Apr 25, 2013
  f78f0dc8
- Fix -neutral option in genion · e86aa935
  P S Lacerda authored May 17, 2013
  e86aa935
- Fixed problem with bond constraint dhdl being left out · 5d9070d9
  Michael Shirts authored May 17, 2013
  5d9070d9
- Fujitsu Sparc64 acceleration and general fixes for non-x86 builds · a73e7b45
  Erik Lindahl authored Jan 06, 2013
  a73e7b45
- New version of thread_mpi with many minor enhancements · 972ab1f9
  Sander Pronk authored Apr 26, 2013
  972ab1f9
- Hack compiler flags to silence warnings on gcc 4.8 · c2d2f24a
  Mark Abraham authored May 21, 2013
  c2d2f24a
May 17, 2013
- Introduce fatal error for GB with FE · 073fa1ed
  Mark Abraham authored May 01, 2013
  073fa1ed
May 16, 2013
- Fixed g_sgangle legends. · dd0ddd7d
  Justin Lemkul authored May 15, 2013
  dd0ddd7d
- Choose the PBC image of each rotation group atom depending · d2ca1e0a
  Carsten authored Apr 30, 2013
  d2ca1e0a
May 15, 2013
- Merge "fixed incorrect scaling of cos-acceleration viscosity" into release-4-6 · d22fe36a
  Christoph Junghans authored May 15, 2013
  
  d22fe36a
May 10, 2013
- Merge "Fixing handling of perturbation mass changes." into release-4-6 · 5b4398d5
  Sander Pronk authored May 10, 2013
  
  5b4398d5
- Merge "Fixes "Function type U-B not implemented in ip_pert."" into release-4-6 · 5f6a5adc
  Mark Abraham authored May 10, 2013
  
  5f6a5adc
- Merge "improve build with OpenMM, still not 100% fixed" into release-4-6 · 9ea7143c
  Mark Abraham authored May 10, 2013
  
  9ea7143c
- Merge "fixing rerun with free energy + .xtc or .gro" into release-4-6 · 8f16069c
  Mark Abraham authored May 10, 2013
  
  8f16069c
- improve build with OpenMM, still not 100% fixed · 2fd36a13
  Christoph Junghans authored Jan 17, 2013
  2fd36a13
May 08, 2013
- fixed incorrect scaling of cos-acceleration viscosity · 25a78ecb
  Berk Hess authored May 08, 2013
  25a78ecb
- fixing rerun with free energy + .xtc or .gro · c021b249
  Michael Shirts authored May 07, 2013
  c021b249
May 07, 2013
- Fix extant references to former GPL licensing · a174d7c5
  Mark Abraham authored May 07, 2013
  a174d7c5
May 02, 2013
- Fixes #1238 g_hydorder does not call set_pbc. · bfc70c3c
  David van der Spoel authored May 02, 2013
  bfc70c3c
Apr 30, 2013
- Fixing handling of perturbation mass changes. · b8440aeb
  Michael Shirts authored Apr 27, 2013
  b8440aeb