Commits · v4.5-beta1 · googyer / GROMACS · GitLab

Jul 30, 2010
- Merge branch 'master' of git.gromacs.org:gromacs · f9ac35b6
  Erik Lindahl authored Jul 30, 2010
  
  View commits for tag v4.5-beta1 v4.5-beta1
  f9ac35b6
- Replaced non-thread-safe calls to ctime() with our gmx_ctime_r() · fe14ef93
  Erik Lindahl authored Jul 30, 2010
  
  fe14ef93
- minor update for nst change · 7c2f70c7
  Berk authored Jul 30, 2010
  
  7c2f70c7
- added mdp parameters nsttcouple and nstpcouple · ccd1da3f
  Berk authored Jul 30, 2010
  
  ccd1da3f
- cmake: make GSL fully optional · 43777637
  Christoph Junghans authored Jul 30, 2010
  
  43777637
- merged parts of the debian patch set · 94af43c0
  Christoph Junghans authored Jul 30, 2010
  
  94af43c0
- removed old motif stuff from statutil.h · c373b0f0
  Christoph Junghans authored Jul 30, 2010
  
  c373b0f0
- remove some deprecated headers, which are not used and which functions are not implemented · d1a29d64
  Christoph Junghans authored Jul 30, 2010
  
  d1a29d64
- More onerous locking of open_files in gmx_fio. · 7b1a29a6
  Sander Pronk authored Jul 30, 2010
  7b1a29a6
- Added portable gmx_ctime_r() to enable replacement of ctime() · bbcd3944
  Erik Lindahl authored Jul 30, 2010
  
  bbcd3944
- Merge branch 'master' of git.gromacs.org:gromacs · a706047a
  Erik Lindahl authored Jul 30, 2010
  
  a706047a
- Replaced localtime with localtime_r() on unix and localtime_s() on windows to make it thread-safe. · b8ad765f
  Erik Lindahl authored Jul 30, 2010
  
  b8ad765f
- Merge branch 'master' of git.gromacs.org:gromacs · 0c654573
  Erik Lindahl authored Jul 30, 2010
  
  0c654573
- Replaced readdir() with readdir_r() to avoid future thread-safety issues · d2b8e26c
  Erik Lindahl authored Jul 30, 2010
  
  d2b8e26c
- copied VV initial T fix from md.c to gmx_membed.c (we should get rid of the... · 7781e788
  Berk authored Jul 30, 2010
  7781e788
- print_date_and_time now only calls ctime when fplog!=NULL · 9d1d1315
  Berk authored Jul 30, 2010
  
  9d1d1315
- all em integrators now set the runtime · 879e69eb
  Berk authored Jul 30, 2010
  
  879e69eb
- Merge branch 'master' of git.gromacs.org:gromacs · 47234d30
  Erik Lindahl authored Jul 30, 2010
  
  47234d30
- Ported x86-64 single precision SSE2 all-vs-all patch to 32 bit (ia32) kernels · 1c749ad0
  Erik Lindahl authored Jul 30, 2010
  
  1c749ad0
- Fixed ffclose bug in futil.c, gmx_fio_close now checks for open file. · e43c2b68
  Sander Pronk authored Jul 30, 2010
  
  e43c2b68
- Merge branch 'master' of git.gromacs.org:gromacs · 1d380894
  Sander Pronk authored Jul 30, 2010
  
  1d380894
- Fixed a potential mutex problem in gmx_fio.c · 6f920b33
  Sander Pronk authored Jul 30, 2010
  
  6f920b33
- made integrator nm work in parallel · 05575a8e
  Berk authored Jul 30, 2010
  
  05575a8e
- commented out nthreads and threadid in t_commrec to avoid confusion between... · 1e5db900
  Berk authored Jul 30, 2010
  1e5db900
- corrected pdb2gmx watermodel None counter print · de05cc3c
  Berk authored Jul 30, 2010
  
  de05cc3c
- switched to the right gsl define (HAVE_LIBGSL) in cmake/configure · a73daf66
  Christoph Junghans authored Jul 30, 2010
  
  a73daf66
- added right threads flag in cmake pkg-config files · 9bd0a228
  Christoph Junghans authored Jul 30, 2010
  
  9bd0a228
Jul 29, 2010
- updated the #define names for amber99sb and amber99sb-ildn · e6682064
  Berk authored Jul 29, 2010
  
  e6682064
- updated the charmm ff comments for the new water model organisation · 595181f3
  Berk authored Jul 29, 2010
  
  595181f3
- updated the charmm ff comments for the new water model organisation · c4eca272
  Berk authored Jul 29, 2010
  
  c4eca272
- Added *.pc.cmakein files for distribution · 53d46f6a
  Rossen Apostolov authored Jul 29, 2010
  
  53d46f6a
- Removed OpenMM interface from autoconf, use CMake instead; small make dist fix. · 046ddfc8
  Rossen Apostolov authored Jul 29, 2010
  
  046ddfc8
- cmake creates pc files now · 5d67b0cf
  Christoph Junghans authored Jul 29, 2010
  
  5d67b0cf
- tell aclocal about config dir · 3d58ab0b
  Christoph Junghans authored Jul 29, 2010
  
  3d58ab0b
- Commented out calls to double prec. SSE2 all-vs-all kernels for now, since... · 5e458c2b
  Erik Lindahl authored Jul 29, 2010
  5e458c2b
- Worked around cross-inclusion problem between grompp.h and gpp_atomtype.h by... · c3ecb256
  Erik Lindahl authored Jul 29, 2010
  c3ecb256
- Removed deprecated nsb.h header · 5e881287
  Erik Lindahl authored Jul 29, 2010
  
  5e881287
- Merge branch 'master' of git.gromacs.org:gromacs · f65e44d3
  Erik Lindahl authored Jul 29, 2010
  
  f65e44d3
- Changed index group analysis to only create water_and_ions group when both... · 76c2f62c
  Erik Lindahl authored Jul 29, 2010
  76c2f62c
- Merge branch 'master' of git@git.gromacs.org:gromacs · 913b57c3
  Berk authored Jul 29, 2010
  
  913b57c3