Commits · v4.6.3 · BFedder / GROMACS · GitLab

Jul 04, 2013
- Fixed some inconsistencies in pkg-config files · ca54e36c
  Christoph Junghans authored Jul 04, 2013
  View commits for tag v4.6.3 v4.6.3
  ca54e36c
Jul 01, 2013
- Corrected definition of EEL_USER · 242f9f63
  Mark Abraham authored Jun 25, 2013
  242f9f63
- Comprehensive hwinfo structure concurrency fix. · 78569369
  Sander Pronk authored Jun 04, 2013
  78569369
Jun 28, 2013
- Minor tweaks to qm_orca.c · 9cd3bcc7
  Justin Lemkul authored Jun 19, 2013
  9cd3bcc7
- Fixes to config.h.cmakein to set GMX_QMMM_ORCA. · 0e4e3ca8
  Justin Lemkul authored Jun 19, 2013
  0e4e3ca8
Jun 26, 2013
- Fixed -npstring command line argument in g_tune_pme · 5a342c7f
  Carsten authored Jun 14, 2013
  5a342c7f
Jun 25, 2013
- Fixed #include of header for atomics on K-computer · 659b8a2b
  Mark Abraham authored Jun 23, 2013
  659b8a2b
- Fix declaration that XLC rejected · 7d5861d0
  Jeff Hammond authored Jun 16, 2013
  7d5861d0
- added CUDA compiler flags to version header · 65f1fb0e
  Szilard Pall authored Jun 18, 2013
  65f1fb0e
Jun 20, 2013
- fixed SD and BD integrator OpenMP performance · 98b6873d
  Berk Hess authored Jun 06, 2013
  98b6873d
- Fixing a problem when dhdl and replex are not multiples · 483decfb
  Michael Shirts authored Jun 18, 2013
  483decfb
- flops table now reports CUDA analytical Ewald · 1ee9aa49
  Berk Hess authored May 23, 2013
  1ee9aa49
Jun 16, 2013
- Define both C and C++ compilers in BGQ toolchains; use -O3 · 6fd98a01
  Jeff Hammond authored Jun 16, 2013 and Mark Abraham committed Jun 17, 2013
  6fd98a01
- Use more obvious name of BGQ compiler MPI wrappers · 5f127a98
  Jeff Hammond authored Jun 16, 2013 and Mark Abraham committed Jun 17, 2013
  5f127a98
- fix CMake bug related to TestQPX.c location · ff6c68d9
  Jeff Hammond authored Jun 16, 2013 and Mark Abraham committed Jun 17, 2013
  ff6c68d9
- fixed a typo (unclosed bracket) that cause CMake to fail · 7ac82718
  Jeff Hammond authored Jun 16, 2013 and Mark Abraham committed Jun 17, 2013
  7ac82718
Jun 14, 2013
- fixed minor g_bar output issues · a38b4b1d
  Berk Hess authored Jun 11, 2013
  a38b4b1d
Jun 13, 2013
- Remove unused variables · 9bb7fa72
  Mark Abraham authored May 29, 2013
  9bb7fa72
Jun 07, 2013
- Fixes syntax for FAHCORE in CMakeLists.txt. · 81e6f97b
  Peter Kasson authored Jun 06, 2013
  81e6f97b
- Add a GMX_NO_CREDITS variable to not show credits · 71df8733
  Pedro Lacerda authored May 31, 2013
  71df8733
Jun 06, 2013
- Various fixes for genion · 9b57187d
  Pedro Lacerda authored May 30, 2013
  9b57187d
Jun 05, 2013
- fixed DD internal state corruption with energy minimization · ec49c7fa
  Berk Hess authored Jun 03, 2013
  ec49c7fa
Jun 04, 2013
- Fixed inconsistent locality_order array for thread affinity. · 6c716dd6
  Sander Pronk authored May 29, 2013
  6c716dd6
- Fixed deadlock on Mac OS X during thread affinity check. · fa322987
  Sander Pronk authored Jun 03, 2013
  fa322987
- Split cmake thread detection into core thread and thread_mpi. · 37029207
  Teemu Murtola authored May 26, 2013
  37029207
Jun 03, 2013
- fixed deadlock with replica exchange and -maxh · 00dc758f
  Berk Hess authored Jun 03, 2013
  00dc758f
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