Commits · v5.0.3 · Aishwarya Vijayakumar / GROMACS

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Dec 09, 2014
- Version 5.0.3 · 6160dd8a
  Mark Abraham authored Dec 09, 2014
  View commits for tag v5.0.3 v5.0.3
  6160dd8a
- Make tune_pme understand the "-nsteps" option. Fixes #1650 · 7025864f
  Carsten authored Dec 03, 2014
  7025864f
Dec 08, 2014
- Fixed pull coord init with rate!=0, t_start!=0 · d6397b67
  Berk Hess authored Dec 02, 2014
  d6397b67
- Fix group-scheme bug with changing LJ parameters in FE · 77356f36
  Mark Abraham authored Oct 13, 2014
  77356f36
- Added PBC note to comm-mode=angular warning · 540f3f43
  Berk Hess authored Dec 02, 2014
  540f3f43
- Fixed a typo in the manual. · 0f93e2e4
  Carsten authored Dec 08, 2014
  0f93e2e4
Dec 05, 2014
- Clarified grompp pull error messages · d57d91a9
  Berk Hess authored Dec 02, 2014
  d57d91a9
- Avoid race on dvdl with Verlet+OpenMP+LINCS+FE+VV · 8b404bee
  Berk Hess authored Nov 26, 2014
  8b404bee
Dec 01, 2014
- Added warning for unnecessary soft-core · a19ebef3
  Berk Hess authored Nov 13, 2014
  a19ebef3
Nov 29, 2014
- Fixed typo in amber99sb-ildn force field · 01e12035
  Christian Wennberg authored Nov 24, 2014
  01e12035
Nov 27, 2014
- Remove use of interaction_mask_indices on BG/Q · a8e3a6bc
  Mark Abraham authored Nov 12, 2014
  a8e3a6bc
- Merge branch release-4-6 into release-5-0 · 66de73c5
  Mark Abraham authored Nov 27, 2014
  66de73c5
Nov 26, 2014
- Fix clang with boost 1.46.1 and 1.47 · 5012852e
  Roland Schulz authored Nov 26, 2014
  5012852e
- Fix problem with mixed affinity mask on different nodes. · 93a5a180
  Åke sandgren authored Oct 02, 2014
  93a5a180
- Fixed triclinic 1xNx1 domain decomposition · c8d919a3
  Berk Hess authored Oct 24, 2014
  c8d919a3
Nov 25, 2014
- Fixed twin-range + freeze + constraints · 405cc128
  Berk Hess authored Nov 24, 2014
  405cc128
Nov 24, 2014
- Avoid NaN in rlist buffer calculation · 5f5e94ad
  Berk Hess authored Oct 16, 2014 and Mark Abraham committed Nov 24, 2014
  5f5e94ad
- When writing TNG the input must contain molecule data. · ac83c85a
  Magnus Lundborg authored Oct 24, 2014
  ac83c85a
- Added warnings for ewald-geometry and surface-epsilon · 53526cfe
  David van der Spoel authored Nov 23, 2014 and Berk Hess committed Nov 24, 2014
  53526cfe
Nov 12, 2014
- Corrected parameter for sorting on search grid · e036b672
  Berk Hess authored Oct 31, 2014
  e036b672
- Fix DD bonded interaction range print · b9e2e841
  Berk Hess authored Oct 17, 2014
  b9e2e841
- Updated some .mdp file variables to use "-" instead of deprecated "_" · 79a80ea3
  Carsten authored Nov 05, 2014
  79a80ea3
Nov 09, 2014
- Removed spurious GLY dihedral in AMBER03. · 9ae8584c
  Justin Lemkul authored Oct 29, 2014
  9ae8584c
- Fixed typo in cmake warning. · cbe50f3f
  Viveca Lindahl authored Oct 31, 2014 and Roland Schulz committed Nov 09, 2014
  cbe50f3f
- Backport valgrind suppression · a5063fe5
  Roland Schulz authored Nov 09, 2014
  a5063fe5
Oct 29, 2014
- Improve analysis nbsearch grid mapping · e16a45d7
  Teemu Murtola authored Aug 23, 2014
  e16a45d7
Oct 28, 2014
- Avoid common.h inclusion in CUDA code · 5ebcf433
  Teemu Murtola authored Oct 28, 2014
  5ebcf433
Oct 20, 2014
- Removed f_novirsum reduction in Verlet scheme · bf6deb35
  Berk Hess authored Oct 15, 2014
  bf6deb35
- Fix order of ED/swap blocks during checkpoint reading. · d221cf33
  Carsten authored Oct 14, 2014
  d221cf33
Oct 17, 2014
- Extend gmock to turn off socket listener · b81927cc
  Mark Abraham authored Oct 17, 2014
  b81927cc
Oct 13, 2014
- Merge release-4-6 into release-5-0 · d2201a2d
  Mark Abraham authored Oct 13, 2014
  d2201a2d
Oct 07, 2014
- Fixes issue with vsiten and Verlet buffers · f2007baa
  Berk Hess authored Oct 03, 2014
  f2007baa
Oct 06, 2014
- Fix trjconv -split not closing files · 5c7db302
  Mark Abraham authored Oct 06, 2014
  5c7db302
Oct 01, 2014
- Version bumps after new release · a349e4be
  Mark Abraham authored Oct 01, 2014
  a349e4be
- Version 5.0.2 · 7db8f7b6
  Mark Abraham authored Oct 01, 2014
  View commits for tag v5.0.2 v5.0.2
  7db8f7b6
- Allow gmx tune_pme to skip the check for command-line health · 63d4cab9
  Carsten authored Sep 30, 2014 and Mark Abraham committed Oct 01, 2014
  63d4cab9
Sep 30, 2014
- Fix incorrect LJ cut-off with GPU + PME tuning · 8e974b0e
  Szilard Pall authored Sep 26, 2014
  8e974b0e
- Avoid DLB with overloaded PME ranks · 95b9f146
  Berk Hess authored Sep 05, 2014
  95b9f146
- Added GPU local wait to load balancing · 4fdcbf77
  Berk Hess authored Sep 11, 2014
  4fdcbf77
- Avoid using function calls in OpenMP directives · 62518a2c
  Erik Lindahl authored Aug 12, 2014
  62518a2c