Commits · v2016.3 · Dmitry Belyakov / GROMACS

Browse files

Mar 13, 2017
- Version 2016.3 · 078ecb7e
  Mark Abraham authored Mar 13, 2017
  View commits for tag v2016.3 v2016.3
  078ecb7e
- Fix tune_pme detection of GPU support · 1ba7669e
  Åke sandgren authored Mar 09, 2017 and Mark Abraham committed Mar 13, 2017
  1ba7669e
- Fix spacing in tune_pme call to thread-mpi mdrun · 7acdd88a
  Åke sandgren authored Mar 09, 2017 and Mark Abraham committed Mar 13, 2017
  7acdd88a
Mar 11, 2017
- Update copyright year for gmx -version · 6cc8a422
  Teemu Murtola authored Mar 11, 2017
  6cc8a422
Mar 09, 2017
- Fix mdrun hanging upon exit with sep PME ranks · 66ec44e6
  Szilárd Páll authored Mar 07, 2017 and Mark Abraham committed Mar 09, 2017
  66ec44e6
Mar 07, 2017
- Fix minor issues in gmx traj -av -af · a2d8c56c
  Mark Abraham authored Mar 07, 2017
  a2d8c56c
Mar 04, 2017
- Removes rogue printing to xvg file in gmx mindist · e5242964
  David van der Spoel authored Mar 03, 2017 and Mark Abraham committed Mar 04, 2017
  e5242964
- Fixes for xl compilers 13.1.5 on Power8 · f05743b0
  Mark Abraham authored Jan 27, 2017
  f05743b0
- Document that we now support AMD GCN on Mesa/LLVM · 46dc5e12
  Vedran Miletić authored Mar 02, 2017 and David van der Spoel committed Mar 04, 2017
  46dc5e12
Mar 01, 2017
- Enable avx512 in fftw only if compiler supports it · aa905d64
  Vedran Miletić authored Mar 01, 2017
  aa905d64
Feb 28, 2017
- Merge "Merge branch release-5-1 into release-2016" into release-2016 · 44a8ffa4
  Gerrit Code Review authored Feb 28, 2017
  
  44a8ffa4
Feb 27, 2017
- Fixes bug in gmx solvate with -shell that yielded 0 SOL. · 54d906f1
  David van der Spoel authored Feb 10, 2017 and David van der Spoel committed Feb 27, 2017
  54d906f1
Feb 25, 2017
- Fix for an incorrect check that nstlog !=0 · 198bc2a9
  Michael Shirts authored Feb 21, 2017 and Roland Schulz committed Feb 25, 2017
  198bc2a9
Feb 23, 2017
- Fix compile of GMX_SIMD=None with ICC · 94bbae10
  Roland Schulz authored Feb 22, 2017
  94bbae10
Feb 15, 2017
- Merge branch release-5-1 into release-2016 · b17aad24
  Mark Abraham authored Feb 15, 2017
  b17aad24
Feb 14, 2017
- Fix handling of previous virials · f3c239f6
  Mark Abraham authored Feb 09, 2017 and Erik Lindahl committed Feb 14, 2017
  f3c239f6
Feb 10, 2017
- Corrected output of gmx do_dssp -sc · 12e29c82
  Mark Abraham authored Feb 10, 2017
  12e29c82
Feb 09, 2017
- Work around false xlc-13.1.5 bug in SIMD test · deb27c17
  Erik Lindahl authored Feb 09, 2017
  deb27c17
Feb 08, 2017
- Remove docs for unimplemented trjconv -clustercenter · 9c7dfd2f
  Mark Abraham authored Feb 08, 2017 and David van der Spoel committed Feb 08, 2017
  9c7dfd2f
Feb 07, 2017
- Document running Clang static analyzer manually · 7d603de9
  Vedran Miletić authored Dec 09, 2016 and Mark Abraham committed Feb 07, 2017
  7d603de9
- Bumped version to prepare for next patch release · a26ba934
  Mark Abraham authored Feb 07, 2017
  a26ba934
- Introduced system preparation section to user guide · 6be1d47d
  Mark Abraham authored Jan 20, 2017 and Erik Lindahl committed Feb 07, 2017
  6be1d47d
- Version 2016.2 · 907c158f
  Mark Abraham authored Feb 05, 2017
  View commits for tag v2016.2 v2016.2
  907c158f
- Add mdp option check with decoupled modes · 483a7a11
  Berk Hess authored Nov 09, 2016 and Mark Abraham committed Feb 07, 2017
  483a7a11
Feb 05, 2017
- Merge branch release-5-1 into release-2016 · 76c943d1
  Mark Abraham authored Feb 05, 2017
  76c943d1
Feb 03, 2017
- Fixes SEGV in gmx order. · 48d68b70
  David van der Spoel authored Feb 01, 2017 and Erik Lindahl committed Feb 03, 2017
  48d68b70
Feb 02, 2017
- Clarify use of tau-p and pcoupltype · fe436f74
  Mark Abraham authored Feb 05, 2016 and David van der Spoel committed Feb 02, 2017
  fe436f74
- Really fix array of complex in cross_corr · 93b786d2
  Berk Hess authored Feb 02, 2017
  93b786d2
- Fix array of complex in cross_corr · 13e0e871
  Berk Hess authored Jan 31, 2017 and Aleksei Iupinov committed Feb 02, 2017
  13e0e871
Jan 31, 2017
- Merge branch release-5-1 into release-2016 · 0813180e
  Mark Abraham authored Jan 31, 2017
  0813180e
Jan 30, 2017
- Fix multi-domain reruns · 2fc737df
  Mark Abraham authored Jan 27, 2017 and Szilárd Páll committed Jan 30, 2017
  2fc737df
- Don't print invalid performance data · 1d2d95e3
  Mark Abraham authored Jan 20, 2017 and David van der Spoel committed Jan 30, 2017
  1d2d95e3
Jan 22, 2017
- Fixed gmx rmsf -q -oq. · 95476406
  Mark Abraham authored Jan 22, 2017
  95476406
Jan 20, 2017
- Disallow overwriting of dihedral type 9 · 6b3b7474
  Berk Hess authored Dec 09, 2016 and Mark Abraham committed Jan 20, 2017
  6b3b7474
Jan 17, 2017
- Correct assert on pme-order · 602eadf8
  Berk Hess authored Jan 17, 2017
  602eadf8
Jan 05, 2017
- Supress ICC 16 on Windows false postives · 4feb0be3
  Roland Schulz authored Oct 21, 2016
  4feb0be3
- Fix flat-bottom position restraints + DD + OpenMP · 9a45db56
  Berk Hess authored Jan 03, 2017 and Szilárd Páll committed Jan 05, 2017
  9a45db56
- Fix compilation with CMAKE_CXX_FLAGS="-Wall -Werror" · 31f0c056
  Aleksei Iupinov authored Jan 05, 2017
  31f0c056
- Merge "Merge branch release-5-1 into release-2016" into release-2016 · cc152328
  Gerrit Code Review authored Jan 05, 2017
  
  cc152328
Jan 04, 2017
- Stop trying to use objdump --reloc on Mac · bef50cea
  Mark Abraham authored Dec 20, 2016
  bef50cea