Commits · v5.1.3 · GROMACS / GROMACS

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Jul 13, 2016
- Version 5.1.3 · 01db2c57
  Mark Abraham authored Jul 13, 2016
  View commits for tag v5.1.3 v5.1.3
  
  01db2c57
Jul 11, 2016
- Fix for incorrectly setting expanded ensemble when fep_state = 0 · a41f7351
  Michael Shirts authored Jun 26, 2016 and Mark Abraham committed Jul 11, 2016
  a41f7351
Jul 08, 2016
- Introduce fatal error for too few frames in gmx dos. · 2a1052e2
  David van der Spoel authored Jul 08, 2016 and Mark Abraham committed Jul 08, 2016
  2a1052e2
Jul 05, 2016
- Document GMX_GPU_APPLICATION_CLOCKS · a42e9487
  Szilárd Páll authored Jul 05, 2016
  a42e9487
Jun 28, 2016
- Properly reset CUDA application clocks · ddc42de5
  Berk Hess authored Jun 17, 2016 and Mark Abraham committed Jun 28, 2016
  ddc42de5
Jun 27, 2016
- Use sysconf(_SC_NPROCESSORS_ONLN) · f16daabd
  Berk Hess authored Jun 15, 2016 and Mark Abraham committed Jun 27, 2016
  f16daabd
- Made gmx dos work again. · e65c43da
  David van der Spoel authored Jun 27, 2016
  e65c43da
Jun 23, 2016
- Prevent use of mdrun -maxh -multi · bc98987b
  Mark Abraham authored Jun 23, 2016
  bc98987b
Jun 21, 2016
- Prevent writing to unallocated memory in mk_specbonds · fbc99c75
  Vedran Miletić authored Jun 21, 2016
  fbc99c75
- Fix bug with fbposres+MPI+OpenMP · 9680c976
  Berk Hess authored Jun 10, 2016 and David van der Spoel committed Jun 21, 2016
  9680c976
Jun 17, 2016
- Fix multi-sim + DD + simple distance restraints · 58331988
  Mark Abraham authored Jun 12, 2016
  58331988
Jun 14, 2016
- Fix OpenCL error with empty domains · c71bc506
  Berk Hess authored Jun 14, 2016
  c71bc506
Jun 05, 2016
- Add support for CUDA CC 6.0/6.1 · cc4214a2
  Szilárd Páll authored May 31, 2016 and Erik Lindahl committed Jun 05, 2016
  cc4214a2
Jun 03, 2016
- Handle partially frozen and constrained atoms · 78a3d3f0
  Berk Hess authored Jun 02, 2016 and Erik Lindahl committed Jun 03, 2016
  78a3d3f0
Jun 02, 2016
- Make more CMake variables advanced · 0bf91807
  Mark Abraham authored Jun 01, 2016
  0bf91807
- Ignore stderr when detecting SIMD and build info · 63e5d789
  Mark Abraham authored May 30, 2016
  63e5d789
May 27, 2016
- Fix reading of bonded tables · 1e8dec80
  Mark Abraham authored Mar 03, 2016
  1e8dec80
May 10, 2016
- Fixed large file issue on 32-bit platforms · acd1df19
  Erik Lindahl authored May 11, 2016
  acd1df19
- Minor update to sphinx dependency · f0e7a689
  Mark Abraham authored May 10, 2016
  f0e7a689
May 08, 2016
- Fix constants, units and conversion factors · b45128ab
  Mark Abraham authored Apr 25, 2016 and David van der Spoel committed May 08, 2016
  b45128ab
May 05, 2016
- Make Sphinx build silent for version 1.3+ · 7f6a6de5
  Teemu Murtola authored May 05, 2016
  7f6a6de5
May 03, 2016
- Mark optional input/output files in gmx order · 9f4f3141
  Teemu Murtola authored May 03, 2016
  9f4f3141
Apr 19, 2016
- Fix mdp label generation · a96cd404
  Mark Abraham authored Apr 14, 2016
  a96cd404
Apr 14, 2016
- Add QMMM checks · 0115a9ec
  Berk Hess authored Apr 14, 2016
  0115a9ec
- Corrected value of electric conversion factor f in the manual · 36035fb0
  Carsten authored Apr 04, 2016 and Mark Abraham committed Apr 14, 2016
  36035fb0
Apr 13, 2016
- Spelling fixes · 3ba329a9
  Szilárd Páll authored Apr 13, 2016
  3ba329a9
- Do not create empty man/man7 directory · 63073501
  Szilárd Páll authored Apr 13, 2016
  63073501
Apr 04, 2016
- Mark more variables as advanced · 39373379
  Szilárd Páll authored Apr 04, 2016
  39373379
- Fix compile error for IBM VMX on ppc64 · d7d8985d
  Erik Lindahl authored Apr 03, 2016 and Mark Abraham committed Apr 04, 2016
  d7d8985d
- Fix SIMD detection on new AMD AVX CPUs w/o fma · e4e3fe7e
  Erik Lindahl authored Apr 03, 2016 and Mark Abraham committed Apr 04, 2016
  e4e3fe7e
Apr 03, 2016
- Correct nrdf for 1D/2D systems · 5e7178f0
  Berk Hess authored Mar 17, 2016 and Erik Lindahl committed Apr 03, 2016
  5e7178f0
Mar 31, 2016
- Revert behavior for handling SETTLE errors · 25609d80
  James W. Barnett authored Mar 09, 2016 and Mark Abraham committed Mar 31, 2016
  25609d80
Mar 30, 2016
- Correct mdrun tMPI (non-)parallel error message · 44d8bb87
  Berk Hess authored Mar 30, 2016 and Mark Abraham committed Mar 30, 2016
  44d8bb87
Mar 26, 2016
- Ignore empty GMXLIB · 5fd2b449
  Teemu Murtola authored Mar 26, 2016
  5fd2b449
Mar 23, 2016
- Removed srenew that was making array smaller incorrectly. · 1e130c8c
  David van der Spoel authored Mar 23, 2016
  1e130c8c
Mar 22, 2016
- Avoid assertion failure in pme_loadbal_do · 9836b1eb
  Berk Hess authored Mar 16, 2016 and Szilárd Páll committed Mar 22, 2016
  9836b1eb
Mar 18, 2016
- Warn about OpenMPI 1.8.6 · b4915b27
  Mark Abraham authored Mar 15, 2016
  b4915b27
- Fix non-normalization of FFT autocorr · 16142e23
  Berk Hess authored Mar 16, 2016 and Mark Abraham committed Mar 18, 2016
  16142e23
- Fix typo in Fourier dihedral equation · 83f456ad
  Mark Abraham authored Mar 15, 2016
  83f456ad
Mar 15, 2016
- Merge branch release-5-0 into release-5-1 · 7e773a14
  Mark Abraham authored Mar 14, 2016
  7e773a14