| 2013-05-10 |
Sander Pronk | Merge "Fixing handling of perturbation mass changes...
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commit | commitdiff | tree |
| 2013-02-15 |
Sander Pronk | Fixed an initialization issue in gmx_dipoles.
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commit | commitdiff | tree |
| 2013-02-13 |
Sander Pronk | Merge "Fix code bug with thread-MPI on PowerPC with...
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commit | commitdiff | tree |
| 2013-02-13 |
Sander Pronk | Added extra check in for setaffinity support.
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commit | commitdiff | tree |
| 2013-01-17 |
Sander Pronk | Added mdp option 'calc-lambda-neighbors'.
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commit | commitdiff | tree |
| 2013-01-17 |
Sander Pronk | Fixes to free energy code, output & g_bar compatibility.
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commit | commitdiff | tree |
| 2013-01-15 |
Sander Pronk | Merge "Continuation of documentation for expanded ensemble...
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commit | commitdiff | tree |
| 2012-12-29 |
Sander Pronk | Thread-MPI fixes for i386 llvm & simplification of...
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commit | commitdiff | tree |
| 2012-11-28 |
Sander Pronk | Fixed Windows tMPI_Thread_self().
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commit | commitdiff | tree |
| 2012-11-27 |
Sander Pronk | Added affinity support check, visibility macros in...
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commit | commitdiff | tree |
| 2012-11-26 |
Sander Pronk | Fixed issues with g_bar help text.
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commit | commitdiff | tree |
| 2012-11-26 |
Sander Pronk | Made the linear extrapolation in g_bar non-default...
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commit | commitdiff | tree |
| 2012-10-15 |
Sander Pronk | Added thread affinity API to thread_mpi.
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commit | commitdiff | tree |
| 2012-10-03 |
Sander Pronk | Added two #defines that state the gromacs API + program...
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commit | commitdiff | tree |
| 2012-09-27 |
Sander Pronk | Fixed an off-by-one error in atom counting in gmx_dist.
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commit | commitdiff | tree |
| 2012-09-13 |
Sander Pronk | Fixed a deadlock in tMPI_Comm_free()
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commit | commitdiff | tree |
| 2012-09-05 |
Sander Pronk | Fixed an undefined return value in tMPI_Scan()
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commit | commitdiff | tree |
| 2012-09-03 |
Sander Pronk | Fixed .g96 trajectory reading.
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commit | commitdiff | tree |
| 2012-08-23 |
Sander Pronk | Newer version of thread_mpi, with various fixes, including...
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commit | commitdiff | tree |
| 2012-08-23 |
Sander Pronk | Fixed segfault with FE code for older tpr files.
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commit | commitdiff | tree |
| 2012-05-29 |
Sander Pronk | Removed dependency on windows.h through commrec.h,...
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commit | commitdiff | tree |
| 2012-04-16 |
Sander Pronk | Merge "Permit threads build on Cygwin" into release...
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commit | commitdiff | tree |
| 2012-02-22 |
Sander Pronk | Fixed ABI warning for thread_mpi on gcc 4.6 for x86.
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commit | commitdiff | tree |
| 2012-02-13 |
Sander Pronk | Fixed an allocation issue with dH histograms.
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commit | commitdiff | tree |
| 2012-01-16 |
Sander Pronk | Thread affinity and x86 assembly fixes for thread_mpi
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commit | commitdiff | tree |
| 2011-09-19 |
Sander Pronk | C89 fixes.
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commit | commitdiff | tree |
| 2011-06-20 |
Sander Pronk | Fixed symtab buffer error message.
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commit | commitdiff | tree |
| 2011-06-08 |
Sander Pronk | Added support for SunCC on Solaris/SPARC.
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commit | commitdiff | tree |
| 2011-06-08 |
Sander Pronk | Adressed over-eager warnings that gcc 4.5 generates.
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commit | commitdiff | tree |
| 2011-04-22 |
Sander Pronk | Better checks for pthread_setaffinity_np().
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commit | commitdiff | tree |
| 2011-04-22 |
Sander Pronk | Hard CPU affinity is set when Nthreads == Ncores.
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commit | commitdiff | tree |
| 2011-04-21 |
Sander Pronk | Windows build fix.
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commit | commitdiff | tree |
| 2011-04-21 |
Sander Pronk | Added one last missing header in md_support.c
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commit | commitdiff | tree |
| 2011-04-21 |
Sander Pronk | Fixed thread_mpi's Makefile.am to not include removed...
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commit | commitdiff | tree |
| 2011-04-21 |
Sander Pronk | Added prototypes for functions in md_support.c to mdrun.h
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commit | commitdiff | tree |
| 2011-04-20 |
Sander Pronk | Revert "NUMA aware memory allocators get called (for...
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commit | commitdiff | tree |
| 2011-04-20 |
Sander Pronk | NUMA aware memory allocators get called (for Windows).
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commit | commitdiff | tree |
| 2011-04-20 |
Sander Pronk | New thread_mpi library, with NUMA aware allocator for...
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commit | commitdiff | tree |
| 2011-04-01 |
Sander Pronk | Fixed g_pme_error to use MPI, but not threads.
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commit | commitdiff | tree |
| 2011-03-25 |
Sander Pronk | Fixed deallocation bug in energy history checkpoint
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commit | commitdiff | tree |
| 2011-03-21 |
Sander Pronk | The -version flag now prints more information.
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commit | commitdiff | tree |
| 2011-03-21 |
Sander Pronk | Fixed real/double issue in gmx_density
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commit | commitdiff | tree |
| 2011-03-17 |
Sander Pronk | Various fixes for Windows builds.
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commit | commitdiff | tree |
| 2011-03-16 |
Sander Pronk | mdrun -multi, multidir and replica exchange now exchange...
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commit | commitdiff | tree |
| 2011-03-15 |
Sander Pronk | Multisim simulations now all stop when the first one...
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commit | commitdiff | tree |
| 2011-03-11 |
Sander Pronk | Merge branch 'release-4-5-patches' of git.gromacs.org...
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commit | commitdiff | tree |
| 2011-03-10 |
Sander Pronk | More allocation fixes for NUMA allocator.
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commit | commitdiff | tree |
| 2011-03-10 |
Sander Pronk | Added documentation for multidir.
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commit | commitdiff | tree |
| 2011-03-10 |
Sander Pronk | Added more support for multidir.
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commit | commitdiff | tree |
| 2011-03-03 |
Sander Pronk | Replaced strdups with gmx_strdups so that they can...
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commit | commitdiff | tree |
| 2011-02-20 |
Sander Pronk | Minor fix for when write_dhdl_file=false and delta_lambda...
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commit | commitdiff | tree |
| 2011-02-10 |
Sander Pronk | Fixed a bug in g_energy -odh
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commit | commitdiff | tree |
| 2010-11-19 |
Sander Pronk | Fixed TMPI_WAIT_FOR_NO_ONE deadlock.
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commit | commitdiff | tree |
| 2010-11-02 |
Sander Pronk | Fixed double precision energy file reading + box matrix...
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commit | commitdiff | tree |
| 2010-10-30 |
Sander Pronk | Added Windows macro for snprintf.
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commit | commitdiff | tree |
| 2010-10-20 |
Sander Pronk | file reading error messages in g_bar less confusing.
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commit | commitdiff | tree |
| 2010-10-18 |
Sander Pronk | Tries recovery during errors in .edr files.
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commit | commitdiff | tree |
| 2010-10-18 |
Sander Pronk | Better time checks in .edrs wihtout version numbers.
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commit | commitdiff | tree |
| 2010-10-18 |
Sander Pronk | More stringent .edr file data checks.
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commit | commitdiff | tree |
| 2010-10-08 |
Sander Pronk | Now really fixed locking of log file.
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commit | commitdiff | tree |
| 2010-10-07 |
Sander Pronk | cmake LIB environment variable check, and GMXRC check...
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commit | commitdiff | tree |
| 2010-10-05 |
Sander Pronk | Modified FORTRAN and threads warning.
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commit | commitdiff | tree |
| 2010-09-30 |
Sander Pronk | Error message on enabling FORTRAN and threads.
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commit | commitdiff | tree |
| 2010-09-22 |
Sander Pronk | Added missing includes to gmx_tune_pme.c
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commit | commitdiff | tree |
| 2010-09-17 |
Sander Pronk | Fixed more checkpointing issues with .edr dh data.
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commit | commitdiff | tree |
| 2010-09-17 |
Sander Pronk | Checkpoints backward-compatible + more consistency...
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commit | commitdiff | tree |
| 2010-09-17 |
Sander Pronk | Fixed checkpointing bug with g_bar energies
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commit | commitdiff | tree |
| 2010-09-16 |
Sander Pronk | eneconv now warns when throwing away blocks with dH...
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commit | commitdiff | tree |
| 2010-09-16 |
Sander Pronk | Improved performance of g_bar while reading .edr files...
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commit | commitdiff | tree |
| 2010-09-15 |
Sander Pronk | More scheduler-friendly locks for gmxfio
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commit | commitdiff | tree |
| 2010-09-09 |
Sander Pronk | Fixed a deadlock while closing files.
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commit | commitdiff | tree |
| 2010-09-09 |
Sander Pronk | Fixed segv in trajana due to wrong cell index calculation.
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commit | commitdiff | tree |
| 2010-09-08 |
Sander Pronk | Fixed segv while reading overly long lines in xvgr.c
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commit | commitdiff | tree |
| 2010-09-07 |
Sander Pronk | Fixed segfault in g_bar with unequally distributed...
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commit | commitdiff | tree |
| 2010-09-06 |
Sander Pronk | Merge branch 'release-4-5-patches' of git.gromacs.org...
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commit | commitdiff | tree |
| 2010-09-06 |
Sander Pronk | Fixed reading of older .xvg file formats in g_bar
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commit | commitdiff | tree |
| 2010-09-06 |
Sander Pronk | Fixed misinterpretation of -b and -e in g_bar.
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commit | commitdiff | tree |
| 2010-09-03 |
Sander Pronk | Added missing windows thread files to distribution...
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commit | commitdiff | tree |
| 2010-09-01 |
Sander Pronk | Shared libraries off by default on Windows.
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commit | commitdiff | tree |
| 2010-09-01 |
Sander Pronk | Added support for PGI atomics in thread_mpi.
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commit | commitdiff | tree |
| 2010-09-01 |
Sander Pronk | Final thread_mpi fixes (ppc works, no deadlocks on...
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commit | commitdiff | tree |
| 2010-09-01 |
Sander Pronk | Code reorg in thread_mpi
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commit | commitdiff | tree |
| 2010-09-01 |
Sander Pronk | Code reorg in thread_mpi
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commit | commitdiff | tree |
| 2010-08-31 |
Sander Pronk | Merge branch 'release-4-5-patches' of git.gromacs.org...
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commit | commitdiff | tree |
| 2010-08-31 |
Sander Pronk | Fixed memory ordering issue on ppc with gcc&xlc.
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commit | commitdiff | tree |
| 2010-08-31 |
Sander Pronk | thread_mpi fixes: gcc works on power7, xlc still does...
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commit | commitdiff | tree |
| 2010-08-31 |
Sander Pronk | Fixed warning in gmx_energy
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commit | commitdiff | tree |
| 2010-08-30 |
Sander Pronk | grompp calculates output size with dh data estimate.
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commit | commitdiff | tree |
| 2010-08-30 |
Sander Pronk | Clearer error messages in g_energy.
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commit | commitdiff | tree |
| 2010-08-30 |
Sander Pronk | Fixed the g_energy -odh option to be less confusing.
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commit | commitdiff | tree |
| 2010-08-29 |
Sander Pronk | Made the dhdl_derivatives option do something when...
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commit | commitdiff | tree |
| 2010-08-27 |
Sander Pronk | Fixed begin and end times in g_bar.
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commit | commitdiff | tree |
| 2010-08-27 |
Sander Pronk | More documentation for g_bar.
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commit | commitdiff | tree |
| 2010-08-27 |
Sander Pronk | Some documentation changes.
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commit | commitdiff | tree |
| 2010-08-27 |
Sander Pronk | Some documentation changes.
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commit | commitdiff | tree |
| 2010-08-26 |
Sander Pronk | gmx_bar now works with derivative histogram sets.
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commit | commitdiff | tree |
| 2010-08-26 |
Sander Pronk | Free energy histogram bug fixes.
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commit | commitdiff | tree |
| 2010-08-26 |
Sander Pronk | derivative histograms are now written in both positive...
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commit | commitdiff | tree |
| 2010-08-26 |
Sander Pronk | g_bar reads dhdl.xvg files without derivatives.
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commit | commitdiff | tree |
| 2010-08-26 |
Sander Pronk | Free energy writing to ener.edr and four new options...
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commit | commitdiff | tree |
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