Commits · v4.6.4 · Annajiat Alim Rasel / GROMACS

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Nov 13, 2013
- Fix minor things before release · ed504e3e
  Mark Abraham authored Nov 08, 2013
  View commits for tag v4.6.4 v4.6.4
  ed504e3e
- Clarified GPU selection output and mdrun help · 79a6edb1
  Szilárd Páll authored Nov 08, 2013
  79a6edb1
Nov 12, 2013
- Added rotation to the tests run by ctest · fd07526b
  Roland Schulz authored Nov 12, 2013
  fd07526b
Nov 08, 2013
- fix nbnxn atom sorting with distant bondeds · d49889d2
  Berk Hess authored Nov 08, 2013
  d49889d2
Nov 07, 2013
- corrected dynamic load balancing when sharing GPUs · ba8232e9
  Berk Hess authored Sep 27, 2013
  ba8232e9
Nov 06, 2013
- enable GPU sharing among tMPI ranks · 726a885c
  Szilárd Páll authored Oct 04, 2013 and Berk Hess committed Nov 06, 2013
  726a885c
Nov 05, 2013
- GPU detection is done once per physical node · 82341057
  Berk Hess authored Oct 17, 2013
  82341057
- removed (harmless) left-over in nbnxn SIMD kernels · 278e72b8
  Berk Hess authored Oct 21, 2013
  278e72b8
Oct 31, 2013
- reorganized GPU detection and selection · 95d10d39
  Berk Hess authored Oct 10, 2013
  95d10d39
- Rename GMX_IS_* to GMX_TARGET_* · eef36258
  Mark Abraham authored Jul 19, 2013
  eef36258
Oct 29, 2013
- corrected volume with serial NPT replica exchange · 93a3bc69
  Berk Hess authored Oct 28, 2013
  93a3bc69
Oct 28, 2013
- improved the nbnxn buffer size estimate with GPUs · 1217e7c4
  Berk Hess authored Oct 02, 2013
  1217e7c4
Oct 26, 2013
- Fix NBNxN SIMD reference kernels · 3b68017c
  Roland Schulz authored Oct 23, 2013 and Mark Abraham committed Oct 26, 2013
  3b68017c
Oct 22, 2013
- fixed recent bug with CUDA texture objects · ebec39fd
  Berk Hess authored Oct 22, 2013
  ebec39fd
- fixed OpenMP threads being pinned to the same cores · 6aeb9d18
  Berk Hess authored Oct 22, 2013
  6aeb9d18
Oct 18, 2013
- BlueGene/Q Verlet cut-off scheme kernels · 25eb0e14
  Mark Abraham authored Aug 19, 2013
  25eb0e14
- Call atomics from TestAtomic.c · 2bd5f64f
  Mark Abraham authored Oct 11, 2013
  2bd5f64f
- Fix tMPI_Atomic_memory_barrier for MIC · 0a07c4ae
  Roland Schulz authored Oct 08, 2013
  0a07c4ae
Oct 17, 2013
- Fix typo in g_membed documentation · c982b968
  Mark Abraham authored Oct 16, 2013
  c982b968
- Fix SIMD C reference nbnxn kernels · 5deee8a0
  Roland Schulz authored Oct 09, 2013
  5deee8a0
- Restarting from checkpoint no longer reinitializes WL weights. · 771f674a
  Michael Shirts authored Oct 02, 2013
  771f674a
Oct 16, 2013
- avoid division by zero in SIMD angles and dihedrals · d5af279d
  Berk Hess authored Oct 11, 2013
  d5af279d
- turning off expanded ensemble for all integrators but md-vv. · 268cad9a
  Michael Shirts authored Sep 01, 2013
  268cad9a
- fixed a half bin misalignment in gmx_vanhove -or · 54b857d9
  Berk Hess authored Oct 02, 2013
  54b857d9
- Fixes a problem with pair type 2 interactions with free energy · 8839a4f9
  Michael Shirts authored Oct 05, 2013
  8839a4f9
Oct 15, 2013
- make use of CUDA stream priorities · 3ee2d276
  Szilárd Páll authored Oct 04, 2013
  3ee2d276
Oct 14, 2013
- use CUDA texture objects when supported · 43b41cb8
  Szilard Pall authored Sep 18, 2013 and Mark Abraham committed Oct 14, 2013
  43b41cb8
Oct 11, 2013
- introduced general 4-wide SIMD support · b608083a
  Berk Hess authored Aug 01, 2013
  b608083a
Oct 10, 2013
- fixed nbnxn 4x8 pair search without AVX · 9bd5fc01
  Berk Hess authored Oct 10, 2013
  9bd5fc01
Oct 03, 2013
- Fix parallel build for GMX_BUILD_OWN_FFTW · a8832abe
  Christoph Junghans authored Jul 31, 2013 and Mark Abraham committed Oct 03, 2013
  a8832abe
Oct 02, 2013
- Fixes reaction field free energy bug · 6730ca88
  Berk Hess authored Sep 29, 2013
  6730ca88
Oct 01, 2013
- Silence clang warnings · 0ccaa22f
  Mark Abraham authored Sep 29, 2013
  0ccaa22f
Sep 29, 2013
- allow compilation to optimize for CUDA compute cap. 3.5 · cd01238b
  Szilárd Páll authored Sep 26, 2013
  cd01238b
- Corrected info text. -center --> -boxcenter · c839c0e9
  Jarvist Moore Frost authored Aug 22, 2013
  c839c0e9
Sep 27, 2013
- Fixed limitations in g_cluster · 6f84c89d
  Manuel Luitz authored Aug 27, 2013
  6f84c89d
Sep 26, 2013
- logic fix for free energies with mdrun -rerun · 365c2724
  Michael Shirts authored Sep 01, 2013
  365c2724
- Drop md5sum check for GMX_BUILD_OWN_FFTW · bcab6772
  Christoph Junghans authored Jul 31, 2013
  bcab6772
Sep 25, 2013
- Fix bug in (long) neighborlist SIMD padding when adding to previous list · 5c551693
  Erik Lindahl authored Sep 25, 2013
  5c551693
Sep 24, 2013
- optimized generic SIMD invsqrt · 94e69be7
  Berk Hess authored Sep 18, 2013
  94e69be7
Sep 21, 2013
- fixed multiple distance restraints with OpenMP · 1bc53107
  Berk Hess authored Aug 07, 2013
  1bc53107