Carsten Kutzner [Fri, 26 Aug 2011 14:05:41 +0000 (16:05 +0200)]
Remove segv in xpm2ps, fixes #611
Issue a fatal error if matrix elements are to be
added/subtracted/multiplied/divided (with xpm2ps -compine) but no
proper matrix data could be extracted from one of the xpm files.
Christoph Junghans [Wed, 3 Aug 2011 09:40:19 +0000 (11:40 +0200)]
build fix for gcc 4.4
Christoph Junghans [Wed, 3 Aug 2011 09:39:38 +0000 (11:39 +0200)]
cmake: added option GMX_INTERNAL_BOOST to allow built on plattform, where boost is found, but broken
Teemu Murtola [Tue, 2 Aug 2011 17:15:10 +0000 (20:15 +0300)]
Added a file forgotten in commit
6acdbaa.
Teemu Murtola [Sun, 31 Jul 2011 17:35:32 +0000 (20:35 +0300)]
Updated options module documentation.
Documentation now includes information on how errors are reported using
exceptions from the module. Also some other updates and added comments.
Teemu Murtola [Sat, 30 Jul 2011 16:27:18 +0000 (19:27 +0300)]
Made option value assignment use transactions.
It's now more predictable what will happen when option assignment fails:
if assignment of a set of values fails, the whole set is rolled back.
Within a set, there are still cases where the state may be different
after error recovery than it was before the erroneous values were added
(if value conversion may create more than one value from a single
value), but these could also be handled if they become issues.
Teemu Murtola [Sat, 30 Jul 2011 06:17:08 +0000 (09:17 +0300)]
Removed C-style array storage for options.
This code was hard to maintain, and other alternatives exist for
interfacing with old code.
Teemu Murtola [Fri, 29 Jul 2011 17:17:07 +0000 (20:17 +0300)]
Added basic unit tests for analysisdata module.
Teemu Murtola [Thu, 28 Jul 2011 16:10:56 +0000 (19:10 +0300)]
Renamed fatalerror.* to errorcodes.*.
This reflects better their current contents.
Teemu Murtola [Mon, 1 Aug 2011 16:54:27 +0000 (19:54 +0300)]
Removed obsolete fatal error reporting code.
As new code should be using exceptions, there should be no need for new
constructs for error code handling. AbstractErrorReporter is not
needed, either, as the same information can be propagated out with
exceptions and/or MessageStringCollector.
Teemu Murtola [Mon, 1 Aug 2011 16:18:24 +0000 (19:18 +0300)]
Convert existing C++ code to use exceptions.
Some additional cleanup and improvements will be made in subsequent
commits, but this set of changes does result in functional code.
Merged from old development history.
Teemu Murtola [Mon, 1 Aug 2011 16:07:21 +0000 (19:07 +0300)]
Utility functions and common exception classes.
Merged some development history to arrive at this set of functions.
Not used yet, but have been tested in the original development branch.
Roland Schulz [Fri, 22 Jul 2011 08:02:18 +0000 (04:02 -0400)]
Added stripped-down internal copy of boost.
If CMake does not detect a recent boost installation, the internal copy
is used. If this is the case, the boost headers will also be installed
to PREFIX/include/gromacs/external/boost/ to make it possible to
reference them from installed headers (exception implementation will
need this).
Some TODO items remain on the CMake side to make things work smoothly
for users when the internal boost is used.
Minimal boost and initial CMake support by Roland Schulz, installation
of boost headers by Teemu Murtola.
David van der Spoel [Wed, 20 Jul 2011 09:21:30 +0000 (11:21 +0200)]
Added initialization of arrays after srenew call.
Carsten Kutzner [Mon, 11 Jul 2011 13:45:47 +0000 (15:45 +0200)]
Removed old-fashioned MPE logging code
David van der Spoel [Sat, 2 Jul 2011 09:02:58 +0000 (11:02 +0200)]
Merge branch 'master' of git@git.gromacs.org:gromacs
David van der Spoel [Sat, 2 Jul 2011 09:02:44 +0000 (11:02 +0200)]
Compilation fixes in gmx_density.c and histogram.cpp
Christoph Junghans [Fri, 1 Jul 2011 12:03:46 +0000 (14:03 +0200)]
Merge remote branch 'origin/release-4-5-patches'
Conflicts:
src/gromacs/libgromacs.pc.cmakein
Christoph Junghans [Fri, 1 Jul 2011 11:51:29 +0000 (13:51 +0200)]
dl lib was missing in libgmx.pc if GMX_DLOPEN is enabled
Justin A. Lemkul [Fri, 1 Jul 2011 00:45:10 +0000 (20:45 -0400)]
Fixed PME citation.
IssueID #769
Justin A. Lemkul [Wed, 29 Jun 2011 19:32:38 +0000 (15:32 -0400)]
Fixes for g_bar output. Units are now correct.
Mark Abraham [Wed, 29 Jun 2011 03:08:57 +0000 (13:08 +1000)]
Revert "draft"
This reverts commit
89abdeb7fa078c7b8dd4391aad3df2c03a60a2f0.
Oops, stuff from the gmx_packed_t branch leaked in. Sorry.
Mark Abraham [Wed, 29 Jun 2011 01:14:05 +0000 (11:14 +1000)]
Improved error message and documentation
-pbc mol now notes the need for a -s .tpr file. Also, when the index
groups (perhaps implicitly defined by a .tpr file) do not match the
input trajectory, the error message now hints that a mismatch exists.
For example, this wil help users trying to visualize the results of
genion by way of "trjconv -pbc mol -ur compact", by erroneously
using the .tpr file that was input to genion in combination with its
output file.
Mark Abraham [Sun, 19 Jun 2011 13:21:03 +0000 (23:21 +1000)]
draft
Berk Hess [Thu, 23 Jun 2011 10:58:12 +0000 (12:58 +0200)]
tpbconv can now read cpt files, fixes #741
Berk Hess [Wed, 22 Jun 2011 14:49:16 +0000 (16:49 +0200)]
fixed convergence of multiple pull constraints
With multiple constraint pull groups, only the convergence
of the last group was checked. This fixes #657
Justin A. Lemkul [Tue, 21 Jun 2011 16:40:23 +0000 (12:40 -0400)]
Fixed typos.
Justin A. Lemkul [Tue, 21 Jun 2011 14:36:33 +0000 (10:36 -0400)]
Made grompp fatal error a little more explicit.
Mark Abraham [Mon, 23 May 2011 01:14:37 +0000 (11:14 +1000)]
Expanded LINCS warning text
It now indicates which simulation in a multi-sim is the culprit
Sander Pronk [Mon, 20 Jun 2011 09:26:09 +0000 (11:26 +0200)]
Fixed symtab buffer error message.
Symtab error message now a little less cryptic. Buffer size increased to 1024.
Christoph Junghans [Thu, 16 Jun 2011 07:29:24 +0000 (09:29 +0200)]
cmake: rename LIB to GMXLIB to avoid conflict with FindMPI.cmake
IssueID #763
Christoph Junghans [Wed, 15 Jun 2011 15:41:51 +0000 (17:41 +0200)]
Merge branch 'release-4-5-patches'
Conflicts:
configure.ac
include/thread_mpi/Makefile.am
man/man1/Makefile.am
share/html/online/Makefile.am
src/gmxlib/CMakeLists.txt
src/gmxlib/thread_mpi/Makefile.am
src/gmxlib/thread_mpi/hwinfo.c
src/gmxlib/thread_mpi/p2p_buffer.c
src/gromacs/gmxlib/thread_mpi/hwinfo.c
src/mdlib/Makefile.am
src/programs/mdrun/md.c
src/programs/mdrun/mdrun.c
src/tools/Makefile.am
src/tools/gmx_energy.c
src/tools/gmx_membed.c
src/tools/gmx_pme_error.c
src/tools/gmx_saltbr.c
Berk Hess [Fri, 10 Jun 2011 16:52:50 +0000 (18:52 +0200)]
fixed grompp enx Nose-Hoover Xi reading, fixes #759
David van der Spoel [Fri, 10 Jun 2011 06:25:16 +0000 (08:25 +0200)]
Added g_dos target.
Justin A. Lemkul [Thu, 9 Jun 2011 21:39:52 +0000 (17:39 -0400)]
genion and genbox now print in a consistent manner.
Christoph Junghans [Thu, 9 Jun 2011 11:57:16 +0000 (13:57 +0200)]
Merge branch 'release-4-5-patches' of git://git.gromacs.org/gromacs into release-4-5-patches
Christoph Junghans [Thu, 9 Jun 2011 09:42:30 +0000 (11:42 +0200)]
Added a comment where bPhobics comes from
IssueID #754
Berk Hess [Thu, 9 Jun 2011 07:14:36 +0000 (09:14 +0200)]
fixed dirrent_t memory allocation issue on Solaris, fixes #739
Christoph Junghans [Wed, 8 Jun 2011 14:27:03 +0000 (16:27 +0200)]
removed duplicated bPhobics function (thx to Francois Bissey)
IssueID #754
Christoph Junghans [Wed, 8 Jun 2011 14:07:56 +0000 (16:07 +0200)]
cmake: remove selection/test* from gmxlib sources
IssueID #749
Sander Pronk [Wed, 8 Jun 2011 13:57:34 +0000 (15:57 +0200)]
Added support for SunCC on Solaris/SPARC.
Based on a patch provided by Sergey Klyaus.
Sander Pronk [Wed, 8 Jun 2011 12:09:46 +0000 (14:09 +0200)]
Adressed over-eager warnings that gcc 4.5 generates.
Justin A. Lemkul [Wed, 8 Jun 2011 00:55:21 +0000 (20:55 -0400)]
Minor clarifications to g_rotacf help information.
Mark Abraham [Tue, 7 Jun 2011 05:45:25 +0000 (15:45 +1000)]
Fixed spelling of reproducible
Yes, English is stupid.
David van der Spoel [Tue, 31 May 2011 07:18:46 +0000 (09:18 +0200)]
Further patches to fluctuation code and density of states code.
David van der Spoel [Sat, 7 May 2011 19:27:39 +0000 (21:27 +0200)]
Added computation of A and U.
David van der Spoel [Fri, 6 May 2011 13:06:17 +0000 (15:06 +0200)]
Updated, made default tolerance for bisector more stringent and used double
all the way for computing fluidicity.
David van der Spoel [Fri, 6 May 2011 12:01:24 +0000 (14:01 +0200)]
Fixed weight functions and added -dump option (hidden) to make graphs for
debugging.
David van der Spoel [Fri, 6 May 2011 06:45:44 +0000 (08:45 +0200)]
Updated. Fixed computation of frequency.
David van der Spoel [Mon, 2 May 2011 18:41:35 +0000 (20:41 +0200)]
Updated the eqn for computing Delta. Now get roughly the right f.
David van der Spoel [Sun, 1 May 2011 08:51:17 +0000 (10:51 +0200)]
Multiplied the DoS by the timestep (between frames).
David van der Spoel [Tue, 26 Apr 2011 18:40:45 +0000 (20:40 +0200)]
Updated. Now computes diffusion from the VACF.
David van der Spoel [Sat, 23 Apr 2011 13:38:35 +0000 (15:38 +0200)]
Fixed x-axis to be in reciprocal cm.
David van der Spoel [Sat, 23 Apr 2011 07:56:29 +0000 (09:56 +0200)]
Further updates. Still not perfect.
David van der Spoel [Fri, 22 Apr 2011 13:33:05 +0000 (15:33 +0200)]
Added stuff to compute cP and S. Not complete yet.
David van der Spoel [Tue, 31 May 2011 07:40:34 +0000 (09:40 +0200)]
Updated to compute the fluidicity. Added refs for citation.
Conflicts:
src/gmxlib/copyrite.c
David van der Spoel [Tue, 31 May 2011 07:33:26 +0000 (09:33 +0200)]
Updated
David van der Spoel [Tue, 31 May 2011 07:33:07 +0000 (09:33 +0200)]
New
First version of a Density of States analysis tool.
Conflicts:
src/tools/Makefile.am
David van der Spoel [Tue, 31 May 2011 07:23:35 +0000 (09:23 +0200)]
Further patches to fluctuation code and density of states code.
David van der Spoel [Tue, 31 May 2011 07:19:38 +0000 (09:19 +0200)]
Merge branch 'master' of git@git.gromacs.org:gromacs
David van der Spoel [Tue, 31 May 2011 07:18:02 +0000 (09:18 +0200)]
Added quote.
Carsten Kutzner [Mon, 30 May 2011 09:36:02 +0000 (11:36 +0200)]
Flooding as harm. restraint: Abort when origin position is ambiguously set in edi file. Thanks to B. Voss for reporting this.
Justin A. Lemkul [Thu, 26 May 2011 15:52:22 +0000 (11:52 -0400)]
Fixes to sugar dihedrals.
The force field files distributed by GROMOS (i.e., via ATB) were
incorrect. The GROMACS files matched these files exactly, thus
propagating the incorrect parameters. The sugar dihedrals now match
the most recent version of the 53A5 and 53A6 force field files
distributed via ATB.
IssueID #668
David van der Spoel [Mon, 23 May 2011 20:11:15 +0000 (22:11 +0200)]
Re-implemented the fluctuation analysis, based on Enthalpy, Volume,
Temperature and/or Total Energy. Now correct as well.
David van der Spoel [Mon, 23 May 2011 20:11:15 +0000 (22:11 +0200)]
Re-implemented the fluctuation analysis, based on Enthalpy, Volume,
Temperature and/or Total Energy. Now correct as well.
Rossen Apostolov [Wed, 18 May 2011 13:47:31 +0000 (15:47 +0200)]
Fixed g_tcaf citation in html docs
Berk Hess [Tue, 17 May 2011 10:06:50 +0000 (12:06 +0200)]
fixed minor memory leak with particle decomposition, fixes #752
Roland Schulz [Sun, 15 May 2011 09:48:26 +0000 (05:48 -0400)]
corrected typo: if(errno=EINVAL)
Berk Hess [Thu, 12 May 2011 15:07:52 +0000 (17:07 +0200)]
removed memory allocation/free during constraining
Mark Abraham [Wed, 11 May 2011 23:30:47 +0000 (09:30 +1000)]
Added reference to g_sas -h
Reference provided by Xavier Periole on gmx-users
Mark Abraham [Wed, 11 May 2011 23:30:25 +0000 (09:30 +1000)]
Cleaned up g_sas help text
Justin A. Lemkul [Wed, 11 May 2011 13:15:13 +0000 (09:15 -0400)]
Fixed typo.
Justin A. Lemkul [Tue, 10 May 2011 20:45:06 +0000 (16:45 -0400)]
Fixed g_dipoles help description. Fixed spacing and removed non-existent
command line argument.
Erik Marklund [Tue, 10 May 2011 12:37:55 +0000 (14:37 +0200)]
Merge branch 'release-4-5-patches' of git@git.gromacs.org:gromacs into release-4-5-patches
Erik Marklund [Tue, 10 May 2011 12:37:48 +0000 (14:37 +0200)]
Increased debugging output
Erik Marklund [Tue, 10 May 2011 12:37:10 +0000 (14:37 +0200)]
Fixed long standing bug where the merging resulted in too few hbonds.
Mark Abraham [Mon, 9 May 2011 05:30:48 +0000 (15:30 +1000)]
Added hint about calling trjconv more than once
Mark Abraham [Mon, 9 May 2011 05:30:20 +0000 (15:30 +1000)]
Spaced out paragraphs in trjconv help
Erik Lindahl [Thu, 5 May 2011 10:58:37 +0000 (11:58 +0100)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Thu, 5 May 2011 10:58:28 +0000 (11:58 +0100)]
Update doc to clarify that Amber nucleic params are from Amber94 (recommendation by Adrian Rothberg)
Erik Lindahl [Thu, 5 May 2011 10:57:56 +0000 (11:57 +0100)]
Merge branch 'master' of git.gromacs.org:gromacs
Erik Lindahl [Thu, 5 May 2011 10:57:41 +0000 (11:57 +0100)]
Update doc to clarify that Amber nucleic params are from Amber94 (recommendation by Adrian Rothberg)
Mark Abraham [Mon, 2 May 2011 13:09:10 +0000 (23:09 +1000)]
Removed duplicate definition of md_print_warning()
IssueID #738
Erik Marklund [Mon, 2 May 2011 12:19:46 +0000 (14:19 +0200)]
Commented out re-declaration of md_print_warning()
Erik Marklund [Mon, 2 May 2011 11:29:40 +0000 (13:29 +0200)]
Merge branch 'release-4-5-patches' of git@git.gromacs.org:gromacs into release-4-5-patches
Erik Marklund [Mon, 2 May 2011 11:29:23 +0000 (13:29 +0200)]
removed parentheses that caused problem with openmp
Erik Marklund [Mon, 2 May 2011 11:27:24 +0000 (13:27 +0200)]
Changed isfinite() to combination of isinf() and isnan()
Mark Abraham [Sun, 1 May 2011 23:22:43 +0000 (09:22 +1000)]
Fixed description of .mdp option to "h-bonds"
Justin A. Lemkul [Thu, 28 Apr 2011 20:20:24 +0000 (16:20 -0400)]
Small fixes to mdp_opt.html
Sander Pronk [Fri, 22 Apr 2011 11:54:26 +0000 (13:54 +0200)]
Better checks for pthread_setaffinity_np().
Sander Pronk [Fri, 22 Apr 2011 10:47:08 +0000 (12:47 +0200)]
Hard CPU affinity is set when Nthreads == Ncores.
This causes a slight thread_mpi performance gain on NUMA systems.
Erik Marklund [Thu, 21 Apr 2011 17:48:55 +0000 (19:48 +0200)]
Merge branch 'release-4-5-patches' of git@git.gromacs.org:gromacs into release-4-5-patches
Erik Marklund [Thu, 21 Apr 2011 17:47:30 +0000 (19:47 +0200)]
Fixed NaN/Inf in acf
Sander Pronk [Thu, 21 Apr 2011 16:02:16 +0000 (18:02 +0200)]
Windows build fix.
Sander Pronk [Thu, 21 Apr 2011 15:54:20 +0000 (17:54 +0200)]
Added one last missing header in md_support.c
Berk Hess [Thu, 21 Apr 2011 12:41:42 +0000 (14:41 +0200)]
removed an natoms*natoms double loop in index.c
Sander Pronk [Thu, 21 Apr 2011 12:31:52 +0000 (14:31 +0200)]
Fixed thread_mpi's Makefile.am to not include removed file.
Sander Pronk [Thu, 21 Apr 2011 09:40:08 +0000 (11:40 +0200)]
Added prototypes for functions in md_support.c to mdrun.h
This fixes a number of build warnings (that are really bugs).
Sander Pronk [Wed, 20 Apr 2011 17:19:33 +0000 (19:19 +0200)]
Revert "NUMA aware memory allocators get called (for Windows)."
This reverts commit
c839ee9b0293c22a009252cea76f0dede8781c38.
Sander Pronk [Wed, 20 Apr 2011 17:02:28 +0000 (19:02 +0200)]
NUMA aware memory allocators get called (for Windows).
Based on a patch provided by Scott Field.
smalloc.c now calls a NUMA aware allocator that allocates memory local to the
core the calling thread is running on, provided that:
- support for this is available (currently, only on Windows)
- enable_numa_allocator(TRUE), (defined in smalloc.h) is called.
This is currently only done in mdrun.c, when compiled with GMX_NUMA_ALLOCATOR