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)
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
Sander Pronk [Wed, 20 Apr 2011 16:47:04 +0000 (18:47 +0200)]
New thread_mpi library, with NUMA aware allocator for Windows
Based on a patch provided by Scott Field.
Justin A. Lemkul [Tue, 19 Apr 2011 20:08:16 +0000 (16:08 -0400)]
Made Gromacs compile again.
Missing references to newly moved code caused lots of undefined symbols.
I think this is related to IssueID #738
Justin A. Lemkul [Tue, 19 Apr 2011 20:06:34 +0000 (16:06 -0400)]
Small improvement to g_protonate, to use gmx_strdup instead of strcpy.
IssueID #589
Justin A. Lemkul [Sat, 16 Apr 2011 19:36:00 +0000 (15:36 -0400)]
Standardized spacing of *.ff/ions.itp and fixed some typos.
The use of tabs instead of spaces made the column alignment really
nasty so I decided to fix it. There were also some typos and names
that conflicted with the genion help information description of atom,
residue, and molecule names, so I fixed those as well.
Mark Abraham [Thu, 14 Apr 2011 16:05:16 +0000 (02:05 +1000)]
Removed unnecessary #includes
Mark Abraham [Thu, 14 Apr 2011 15:54:55 +0000 (01:54 +1000)]
Deleted duplicated code
I'm not able to test either of these deletions, but as far as I can
see the deletions from md_openmm.c should be covered by the same
code introducted in src/mdlib/md_support.c.
The same should go for gmx_membed.c, but there's a lot more
duplicated code that forked a while ago, and I'm not interested
in spending more of my time to consider any differences, when
they're probably all irrelevant to the purpose of g_membed.
IssueID #738
Mark Abraham [Thu, 14 Apr 2011 15:53:32 +0000 (01:53 +1000)]
Moved various support functions for do_md into mdlib
IssueID #783
Mark Abraham [Thu, 14 Apr 2011 15:49:17 +0000 (01:49 +1000)]
Moved iterated-constraints code into mdlib
IssueID #783
Mark Abraham [Thu, 14 Apr 2011 15:41:23 +0000 (01:41 +1000)]
Moved heuristic neighbor-list code into mdlib
IssueID #783
Mark Abraham [Thu, 14 Apr 2011 09:04:05 +0000 (19:04 +1000)]
Fixed code duplication
struct globsig_t and related enum was defined multiple times
in various source files. Made a new header file to deal with this.
Mark Abraham [Thu, 14 Apr 2011 09:02:18 +0000 (19:02 +1000)]
Fixed header #ifndef test
Justin A. Lemkul [Mon, 11 Apr 2011 19:50:20 +0000 (15:50 -0400)]
Revision to previous commit: fixed typo and now bugs actually show up.
Justin A. Lemkul [Mon, 11 Apr 2011 19:12:34 +0000 (15:12 -0400)]
Made g_protonate (partially) work.
Instead of throwing a fatal error or simply seg faulting, g_protonate
works when provided with a .pdb file. Seems that .tpr and .gro files
cause the program to crash still, so for the meantime, I have made note
of this fact with a "known bug" in the help description. Drilling down
through the remaining failing functions is beyond what I know about for
the moment so I'm leaving that much alone in the hopes that I don't actually
break anything.
IssueID #589
Justin A. Lemkul [Sun, 10 Apr 2011 19:05:18 +0000 (15:05 -0400)]
Added a few files to fix the build system.
A few man pages were missing, and I did some cleanup in
programs.txt so that it's not quite such a mashup of randomly
listed programs.
David van der Spoel [Sun, 10 Apr 2011 18:15:56 +0000 (20:15 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
David van der Spoel [Sun, 10 Apr 2011 18:15:29 +0000 (20:15 +0200)]
Added g_hydorder.1 man page.
Szilard Pall [Fri, 8 Apr 2011 22:23:34 +0000 (00:23 +0200)]
fixed g_tune_pme to pass correctly boolean arguments to mdrun
Justin A. Lemkul [Thu, 7 Apr 2011 01:20:26 +0000 (21:20 -0400)]
Revised wording in pdb2gmx.c, hopefully clearer now.
David van der Spoel [Wed, 6 Apr 2011 16:16:12 +0000 (18:16 +0200)]
Fixed header for gmx_conect_init
Justin A. Lemkul [Wed, 6 Apr 2011 12:02:38 +0000 (08:02 -0400)]
Added documentation about proper use of pdb2gmx -ter.
David van der Spoel [Mon, 4 Apr 2011 13:08:46 +0000 (15:08 +0200)]
Merge branch 'release-4-5-patches' of git@git.gromacs.org:gromacs into release-4-5-patches
David van der Spoel [Mon, 4 Apr 2011 13:08:04 +0000 (15:08 +0200)]
Removed superfluous file.
David van der Spoel [Mon, 4 Apr 2011 13:07:29 +0000 (15:07 +0200)]
Made new programs compile with gcc -pedantic.
David van der Spoel [Mon, 4 Apr 2011 12:31:56 +0000 (14:31 +0200)]
New entry
Justin Lemkul [Mon, 4 Apr 2011 12:05:31 +0000 (08:05 -0400)]
A few more additions to wman.c to account for symbol encoding.
David van der Spoel [Mon, 4 Apr 2011 11:13:54 +0000 (13:13 +0200)]
Added 1 analysis tool manual.
David van der Spoel [Mon, 4 Apr 2011 10:45:16 +0000 (12:45 +0200)]
Merge branch 'release-4-5-patches' into orderparm
David van der Spoel [Mon, 4 Apr 2011 10:42:15 +0000 (12:42 +0200)]
Latest fixes from Bjorn Steen Saethre
Sander Pronk [Fri, 1 Apr 2011 14:24:00 +0000 (16:24 +0200)]
Fixed g_pme_error to use MPI, but not threads.
This fixes issue #729.
Berk Hess [Thu, 31 Mar 2011 08:55:50 +0000 (10:55 +0200)]
fixed genbox -ci only filling part of triclinic boxes
This fixes #724
Mark Abraham [Wed, 30 Mar 2011 19:52:24 +0000 (06:52 +1100)]
Removed useless const qualifier
xdr_zero was declared as a pointer-to-const, but was only used as
an argument to a function taking pointer-to-non-const. This provokes
a compiler warning, so I removed the useless const.
Mark Abraham [Wed, 30 Mar 2011 19:47:33 +0000 (06:47 +1100)]
Suppressed Cygwin C-only compiler warnings
Cygwin uses newlib, which by default uses macros for things like
isupper() defined in ctype.h. Apparently, by design, these are
intended to provoke compiler warnings when called with signed char
arguments. I don't know why. Undefining these macros falls back to
function versions that accept signed int, and so produce no warning.
Justin Lemkul [Wed, 30 Mar 2011 17:07:41 +0000 (13:07 -0400)]
Updated g_energy help information.
Carsten Kutzner [Wed, 30 Mar 2011 14:17:16 +0000 (16:17 +0200)]
Checks for zero-mass atoms in ED, better ordering of options in make_edi
Mark Abraham [Sat, 26 Mar 2011 04:47:08 +0000 (15:47 +1100)]
Fixed g_cluster logic error
g_cluster was attempting to deallocate a gmx_rmpbc_t object when it
might not have been initialized. Since that object is only initialized
under a simple combination of conditions, it makes most sense to clean
up only under those conditions (as well as fix the real reason for the
segfault).
Mark Abraham [Sat, 26 Mar 2011 04:34:07 +0000 (15:34 +1100)]
Made gmx_rmpbc_t object functions not segfault
In C++, member functions can assume that they are called on an allocated
object. C pseudo-member-functions don't have the luxury of that
knowledge about the object.
Mark Abraham [Sat, 26 Mar 2011 04:32:19 +0000 (15:32 +1100)]
Fixed matio.c sfree() that made DvdS cry.
The error was merely in deallocating the modified pointer,
rather than the allocated one.
Sander Pronk [Fri, 25 Mar 2011 14:41:31 +0000 (15:41 +0100)]
Fixed deallocation bug in energy history checkpoint
Justin Lemkul [Thu, 24 Mar 2011 12:00:17 +0000 (08:00 -0400)]
Fixed incorrect reference in g_tcaf.
David van der Spoel [Thu, 24 Mar 2011 08:50:35 +0000 (09:50 +0100)]
Added Bjorn's code, implemented running average filtering.
Justin Lemkul [Wed, 23 Mar 2011 00:41:46 +0000 (20:41 -0400)]
Tons of small fixes to documentation.
These are a lot of editorial fixes (style, typos, etc) but also an
introduction of symbols in equations and normal text that I think (1)
makes the manual look prettier and (2) makes the terminology easier to
follow throughout the manual, back to earlier chapters, etc.
Justin Lemkul [Tue, 22 Mar 2011 14:55:40 +0000 (10:55 -0400)]
Lots of editorial fixes to descriptions, etc. to make the manual
a bit cleaner and more consistent.
Berk Hess [Tue, 22 Mar 2011 13:42:15 +0000 (14:42 +0100)]
fixed replica exchange quantity consistency check
Rossen Apostolov [Mon, 21 Mar 2011 15:18:18 +0000 (16:18 +0100)]
New maintenance release: 4.5.4
Sander Pronk [Mon, 21 Mar 2011 15:02:23 +0000 (16:02 +0100)]
The -version flag now prints more information.
mdrun -version now prints whether the binary is single/double
precision, the parallellization library used, and the FFT library.
Erik Marklund [Mon, 21 Mar 2011 12:46:33 +0000 (13:46 +0100)]
Fixed warning arising from gmx_hbond.c
Rossen Apostolov [Mon, 21 Mar 2011 11:26:12 +0000 (12:26 +0100)]
Fixed more real/double issues in gmx_density
Rossen Apostolov [Mon, 21 Mar 2011 10:52:22 +0000 (11:52 +0100)]
Removed duplicated EXTRA_DIST entry in src/tools/Makefiles.am
Rossen Apostolov [Mon, 21 Mar 2011 10:11:09 +0000 (11:11 +0100)]
Added back Template.mak.
Sander Pronk [Mon, 21 Mar 2011 09:58:28 +0000 (10:58 +0100)]
Fixed real/double issue in gmx_density
Rossen Apostolov [Mon, 21 Mar 2011 09:35:28 +0000 (10:35 +0100)]
Removed some template files from installation.
Sander Pronk [Thu, 17 Mar 2011 10:58:42 +0000 (11:58 +0100)]
Various fixes for Windows builds.
Justin Lemkul [Wed, 16 Mar 2011 15:17:41 +0000 (11:17 -0400)]
Made g_sgangle fatal error a bit more verbose.
Sander Pronk [Wed, 16 Mar 2011 11:54:12 +0000 (12:54 +0100)]
mdrun -multi, multidir and replica exchange now exchange large int step sizes.
When coordinating step numbers, multirun now sends large ints.
An MPI datatype for that is now introduced: GMX_MPI_LARGE_INT.
Sander Pronk [Tue, 15 Mar 2011 14:37:55 +0000 (15:37 +0100)]
Multisim simulations now all stop when the first one stops.
This fixes a bug where all MPI nodes would hang once the first
simulation in a multisim finishes.
Rossen Apostolov [Mon, 14 Mar 2011 13:30:36 +0000 (14:30 +0100)]
g_options source files are now properly packaged
The tool is installed by default by both CMake and autoconf
Berk Hess [Mon, 14 Mar 2011 07:25:29 +0000 (08:25 +0100)]
fixed bd with bd_fric>0 making all coordinates 0
Berk Hess [Mon, 14 Mar 2011 07:25:00 +0000 (08:25 +0100)]
fixed precision of g_traj -com for large groups
Sander Pronk [Fri, 11 Mar 2011 15:31:38 +0000 (16:31 +0100)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Berk Hess [Fri, 11 Mar 2011 10:57:34 +0000 (11:57 +0100)]
add pdb2gmx check for multiple .ff directories
pdb2gmx will currently always read from the first .ff directory
in the library directory search list. Therefore selecting a second
force field with the same directory name would still lead to reading
the files in the first directory. A verbose fatal error now occurs
when not choosing the first of multiple entries.
This fixes #619
Berk Hess [Fri, 11 Mar 2011 10:12:18 +0000 (11:12 +0100)]
fixed memory error in element setting in pdbio
Atom types without element would cause a NULL pointer to be passed
to sprintf in get_pdb_atomnumber. This could cause the memory of
pdb2gmx to get corrupted and print incorrect atom types and charges.
This would not affect normal pdb files and force fields, since all
atom in there are "real" atoms. This fixes #618
Berk Hess [Fri, 11 Mar 2011 09:43:20 +0000 (10:43 +0100)]
added histidine names for gen_vsite, fixes 706
Sander Pronk [Thu, 10 Mar 2011 16:30:39 +0000 (17:30 +0100)]
More allocation fixes for NUMA allocator.
Sander Pronk [Thu, 10 Mar 2011 16:27:26 +0000 (17:27 +0100)]
Added documentation for multidir.
Sander Pronk [Thu, 10 Mar 2011 16:24:12 +0000 (17:24 +0100)]
Added more support for multidir.
Maarten Wolf [Thu, 10 Mar 2011 09:53:32 +0000 (10:53 +0100)]
g_membed bug #697 fix. Remove empty molblocks due to
removing these molecules
Mark Abraham [Tue, 8 Mar 2011 12:29:13 +0000 (23:29 +1100)]
Added grompp note about avoiding zero-step EM
People try to do zero-step EM to evaluate energies of single
configurations. grompp now writes a note that this will alter the
coordinates before computing the energy, and recommends zero-step MD,
or the use of mdrun -rerun.