Commits · v4.5.2 · googyer / GROMACS · GitLab

Oct 30, 2010
- New bugfix release: 4.5.2 · c22c7a23
  Rossen Apostolov authored Oct 30, 2010
  
  View commits for tag v4.5.2 v4.5.2
  c22c7a23
- For MPI builds, CMake will first try to compile a sample MPI program. · b82fa316
  Rossen Apostolov authored Oct 30, 2010
  b82fa316
- Added Windows macro for snprintf. · 02dd4b31
  Sander Pronk authored Oct 30, 2010
  
  02dd4b31
Oct 29, 2010
- added g_kinetics to the CMake build scripts · 55102800
  Rossen Apostolov authored Oct 29, 2010
  
  55102800
- Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches · 96243697
  Szilard Pall authored Oct 29, 2010
  
  96243697
- enabled GMX_PREFER_STATIC_LIBS CMake option for CYGWIN · 95d967e2
  Szilard Pall authored Oct 29, 2010
  95d967e2
- Fixed segv in gmx_hbond · acc42188
  Carsten authored Oct 29, 2010
  
  acc42188
- fixed the default for OpenMM plugin dir location (bug #606) · dad57e7c
  Szilard Pall authored Oct 29, 2010
  dad57e7c
- fixed make install-mdrun issue (bug #605) · 1eaa8574
  Szilard Pall authored Oct 29, 2010
  
  1eaa8574
- (re)added "-dev" suffix for the CMake hardcoded version number · 2a0f1692
  Szilard Pall authored Oct 29, 2010
  2a0f1692
- added CMake option GMX_PREFER_STATIC_LIBS (also fixes bug #541) · 29cbabdb
  Szilard Pall authored Oct 29, 2010
  29cbabdb
Oct 28, 2010
- Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches · 7496ee66
  David van der Spoel authored Oct 28, 2010
  
  7496ee66
- Fixed a bug in the all-vs-all sse gb kernels, where an exclusion mask was · c09840c8
  Per Larsson authored Oct 28, 2010
  c09840c8
- added HEM to HEME renaming for Gromos and Charmm ff's · 54df554d
  Berk Hess authored Oct 28, 2010
  
  54df554d
- fixed pdb2gmx chain merging bug (bugzilla 544) · 9e15271b
  Berk Hess authored Oct 28, 2010
  
  9e15271b
Oct 27, 2010
- changed fftw2_empty to fftw3_empty in gmx_fft_fftw3.c · f99f2369
  hess authored Oct 27, 2010
  
  f99f2369
Oct 26, 2010
- fixed cycle print type cast issue on certain platforms, fixes bugzilla 601 · 89c08830
  Berk Hess authored Oct 26, 2010
  
  89c08830
Oct 24, 2010
- Don't sprintf variable-sized input into fixed-size buffers · ebdeed39
  Mark Abraham authored Oct 25, 2010
  
  ebdeed39
Oct 22, 2010
- Re-enabled for BlueGene/L an optimization in the BG kernels that works for... · 2b256d95
  Mark Abraham authored Oct 23, 2010
  2b256d95
- Rearranged cmake+BlueGene solution to have the same form as the other GMX_ACCELERATION solutions · c0fdeaac
  Mark Abraham authored Oct 23, 2010
  
  c0fdeaac
- Made GMX_POWERPC_INVSQRT work properly on Power6 and BlueGene · 2b833f72
  Mark Abraham authored Oct 23, 2010
  
  2b833f72
- Power6 FORTRAN kernels do not work on PPC440 or PPC450 (these are the BlueGene chips) · 7730514e
  Mark Abraham authored Oct 22, 2010
  
  7730514e
- Fixing a trivial mangle introduced in b5d842ff · 6b42d1cd
  Mark Abraham authored Oct 22, 2010
  
  6b42d1cd
- Fixed segv in g_potential. Field output has now also the correct prefactor for V/nm · bc192fd7
  Carsten authored Oct 22, 2010
  
  bc192fd7
- Added a check in grompp for the case with particles having a non-zero · 8a95cc08
  Per Larsson authored Oct 22, 2010
  8a95cc08
Oct 21, 2010
- clarified make_ndx error message · c493a23d
  Berk Hess authored Oct 21, 2010
  
  c493a23d
Oct 20, 2010
- Fixed cmake to work with BlueGene/L. This fix does not work for BlueGene/P. · f2f721b0
  Mark Abraham authored Oct 21, 2010
  
  f2f721b0
- file reading error messages in g_bar less confusing. · b6620fa7
  Sander Pronk authored Oct 20, 2010
  
  b6620fa7
- Removed code for calculating logarithms using a table · c83f1f38
  Per Larsson authored Oct 20, 2010
  c83f1f38
Oct 19, 2010
- changed enxio warning into fatal errors by default, can be overridden with an env var · 1df7b343
  Berk Hess authored Oct 19, 2010
  
  1df7b343
- Fixed a compiler warning introduced by commit 9ccc786e ... · 81ce3c32
  Per Larsson authored Oct 19, 2010
  
  81ce3c32
- Replaced _mm_castsi128_pd with gmx_mm_castsi128_pd everywhere · cb39a7d1
  Per Larsson authored Oct 19, 2010
  cb39a7d1
Oct 18, 2010
- Double precision GB energies are now summed corrently (bug #585) · 9ccc786e
  Per Larsson authored Oct 18, 2010
  9ccc786e
- Tries recovery during errors in .edr files. · 78d5a559
  Sander Pronk authored Oct 18, 2010
  
  78d5a559
- Better time checks in .edrs wihtout version numbers. · 69547bec
  Sander Pronk authored Oct 18, 2010
  
  69547bec
- More stringent .edr file data checks. · a15e0c98
  Sander Pronk authored Oct 18, 2010
  
  a15e0c98
- fixed atom type name case for methanol.itp in gromos43a1.ff · 471e9d35
  Berk Hess authored Oct 18, 2010
  
  471e9d35
- Use CMake install for install-mdrun (bugs #549, #555) · 36133dbe
  Teemu Murtola authored Oct 18, 2010
  36133dbe
- fixed possible overflow of unused variable in lincs · a9e3563a
  Berk Hess authored Oct 18, 2010
  
  a9e3563a
- added checks for rare events that would make variables in the v-rescale thermostat out of range · bb900b45
  Berk Hess authored Oct 18, 2010
  
  bb900b45